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_C 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 DATA SEQUENCE GTAINPK 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 0.000 174.548 174.700 -0.253 0.000 1.109 45 T CA 0.000 62.048 62.100 -0.086 0.000 1.349 45 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 46 Y N 2.859 123.126 120.300 -0.054 0.000 2.328 46 Y HA 0.527 5.079 4.550 0.004 0.000 0.336 46 Y C 0.387 176.215 175.900 -0.119 0.000 0.960 46 Y CA -0.923 57.133 58.100 -0.072 0.000 1.134 46 Y CB 1.881 40.303 38.460 -0.063 0.000 1.166 46 Y HN 0.615 nan 8.280 nan 0.000 0.464 47 Q N 3.261 123.017 119.800 -0.073 0.000 2.286 47 Q HA 0.013 4.356 4.340 0.004 0.000 0.290 47 Q C -0.756 175.097 176.000 -0.245 0.000 1.049 47 Q CA 0.414 56.068 55.803 -0.249 0.000 0.923 47 Q CB 0.517 28.992 28.738 -0.439 0.000 1.183 47 Q HN 0.702 nan 8.270 nan 0.000 0.383 48 E N 4.421 124.476 120.200 -0.242 0.000 2.216 48 E HA 0.271 4.624 4.350 0.004 0.000 0.260 48 E C -1.295 175.202 176.600 -0.171 0.000 0.880 48 E CA -0.690 55.656 56.400 -0.090 0.000 0.765 48 E CB 0.528 30.267 29.700 0.065 0.000 1.174 48 E HN 0.566 nan 8.360 nan 0.000 0.417 49 F N 2.218 122.176 119.950 0.014 0.000 2.484 49 F HA 0.089 4.618 4.527 0.004 0.000 0.360 49 F C 1.837 177.639 175.800 0.004 0.000 1.101 49 F CA 0.427 58.418 58.000 -0.015 0.000 1.251 49 F CB 1.415 40.397 39.000 -0.030 0.000 1.132 49 F HN 0.550 nan 8.300 nan 0.000 0.570 50 T N -1.694 112.962 114.554 0.170 0.000 3.010 50 T HA 0.235 4.587 4.350 0.004 0.000 0.257 50 T C -0.187 174.556 174.700 0.072 0.000 1.020 50 T CA -0.098 62.051 62.100 0.082 0.000 0.938 50 T CB -0.708 68.186 68.868 0.044 0.000 1.049 50 T HN 0.633 nan 8.240 nan 0.000 0.522 51 N N -0.821 117.945 118.700 0.109 0.000 2.484 51 N HA 0.500 5.243 4.740 0.004 0.000 0.269 51 N C 0.152 175.697 175.510 0.058 0.000 1.237 51 N CA -1.015 52.075 53.050 0.066 0.000 0.838 51 N CB 0.868 39.388 38.487 0.056 0.000 1.593 51 N HN -0.122 nan 8.380 nan 0.000 0.485 52 I N 0.049 120.634 120.570 0.026 0.000 2.226 52 I HA -0.217 3.956 4.170 0.004 0.000 0.245 52 I C 1.063 177.182 176.117 0.003 0.000 1.100 52 I CA 1.232 62.538 61.300 0.009 0.000 1.374 52 I CB -0.188 37.815 38.000 0.005 0.000 1.057 52 I HN 0.642 nan 8.210 nan 0.000 0.413 53 D N 0.458 120.868 120.400 0.015 0.000 2.097 53 D HA -0.200 4.443 4.640 0.004 0.000 0.195 53 D C 2.268 178.577 176.300 0.015 0.000 0.989 53 D CA 1.294 55.303 54.000 0.015 0.000 0.827 53 D CB -0.231 40.583 40.800 0.022 0.000 0.966 53 D HN 0.409 nan 8.370 nan 0.000 0.456 54 Q N -0.094 119.733 119.800 0.045 0.000 2.123 54 Q HA 0.015 4.357 4.340 0.004 0.000 0.199 54 Q C 2.171 178.134 176.000 -0.061 0.000 0.966 54 Q CA 1.069 56.925 55.803 0.088 0.000 0.845 54 Q CB -0.021 28.840 28.738 0.206 0.000 0.907 54 Q HN 0.203 nan 8.270 nan 0.000 0.439 55 A N 1.642 124.312 122.820 -0.251 0.000 1.902 55 A HA -0.232 4.091 4.320 0.004 0.000 0.217 55 A C 2.008 179.372 177.584 -0.367 0.000 1.181 55 A CA 1.652 53.234 52.037 -0.757 0.000 0.623 55 A CB -0.406 18.326 19.000 -0.446 0.000 0.818 55 A HN 0.203 nan 8.150 nan 0.000 0.443 56 K N -0.356 119.961 120.400 -0.138 0.000 2.057 56 K HA -0.064 4.259 4.320 0.004 0.000 0.206 56 K C 2.149 178.672 176.600 -0.129 0.000 1.050 56 K CA 1.180 57.433 56.287 -0.056 0.000 0.935 56 K CB -0.322 32.188 32.500 0.018 0.000 0.715 56 K HN 0.356 nan 8.250 nan 0.000 0.439 57 A N 0.527 123.304 122.820 -0.072 0.000 1.902 57 A HA -0.192 4.130 4.320 0.004 0.000 0.217 57 A C 1.924 179.472 177.584 -0.059 0.000 1.181 57 A CA 1.416 53.427 52.037 -0.044 0.000 0.623 57 A CB -1.078 17.933 19.000 0.019 0.000 0.818 57 A HN 0.717 nan 8.150 nan 0.000 0.443 58 W N 0.698 121.859 121.300 -0.231 0.000 2.355 58 W HA -0.078 4.585 4.660 0.005 0.000 0.309 58 W C 2.231 178.539 176.519 -0.352 0.000 1.206 58 W CA 2.175 59.404 57.345 -0.193 0.000 1.284 58 W CB -0.501 28.888 29.460 -0.120 0.000 1.145 58 W HN 0.261 nan 8.180 nan 0.000 0.502 59 G N 0.369 108.877 108.800 -0.487 0.000 2.421 59 G HA2 -0.332 3.630 3.960 0.004 0.000 0.216 59 G HA3 -0.332 3.630 3.960 0.004 0.000 0.216 59 G C 1.434 175.728 174.900 -1.011 0.000 1.171 59 G CA 1.270 45.532 45.100 -1.396 0.000 0.775 59 G HN 0.240 nan 8.290 nan 0.000 0.543 60 N N 1.293 119.645 118.700 -0.580 0.000 2.149 60 N HA -0.087 4.656 4.740 0.004 0.000 0.188 60 N C 2.439 177.820 175.510 -0.215 0.000 1.019 60 N CA 1.291 54.217 53.050 -0.207 0.000 0.857 60 N CB -0.472 37.953 38.487 -0.103 0.000 0.997 60 N HN 0.325 nan 8.380 nan 0.000 0.426 61 A N 1.050 123.687 122.820 -0.305 0.000 1.930 61 A HA -0.124 4.198 4.320 0.004 0.000 0.217 61 A C 2.115 179.457 177.584 -0.403 0.000 1.175 61 A CA 1.061 52.919 52.037 -0.298 0.000 0.627 61 A CB -0.241 18.596 19.000 -0.273 0.000 0.815 61 A HN 0.144 nan 8.150 nan 0.000 0.443 62 Q N -1.398 118.052 119.800 -0.585 0.000 2.079 62 Q HA -0.161 4.181 4.340 0.004 0.000 0.200 62 Q C 1.913 177.411 176.000 -0.837 0.000 0.974 62 Q CA 1.729 57.173 55.803 -0.600 0.000 0.840 62 Q CB -0.894 27.465 28.738 -0.632 0.000 0.898 62 Q HN 0.827 nan 8.270 nan 0.000 0.430 63 Y N 2.039 121.827 120.300 -0.853 0.000 2.207 63 Y HA -0.229 4.324 4.550 0.004 0.000 0.287 63 Y C 2.268 177.755 175.900 -0.688 0.000 1.156 63 Y CA 1.857 59.357 58.100 -1.001 0.000 1.182 63 Y CB -0.057 38.207 38.460 -0.326 0.000 0.979 63 Y HN 0.046 nan 8.280 nan 0.000 0.521 64 K N 0.429 120.530 120.400 -0.498 0.000 2.211 64 K HA -0.191 4.131 4.320 0.004 0.000 0.204 64 K C 1.660 178.039 176.600 -0.369 0.000 1.047 64 K CA 1.613 57.676 56.287 -0.375 0.000 0.935 64 K CB -0.057 32.326 32.500 -0.195 0.000 0.728 64 K HN 0.360 nan 8.250 nan 0.000 0.452 65 K N -0.790 119.375 120.400 -0.391 0.000 2.365 65 K HA -0.061 4.262 4.320 0.004 0.000 0.197 65 K C 1.582 178.142 176.600 -0.068 0.000 1.042 65 K CA 0.480 56.651 56.287 -0.194 0.000 0.987 65 K CB 0.070 32.498 32.500 -0.120 0.000 0.779 65 K HN 0.097 nan 8.250 nan 0.000 0.484 66 Y N 0.829 120.970 120.300 -0.265 0.000 2.184 66 Y HA 0.020 4.572 4.550 0.004 0.000 0.290 66 Y C 1.789 177.575 175.900 -0.190 0.000 1.129 66 Y CA 0.703 58.669 58.100 -0.223 0.000 1.144 66 Y CB -1.006 37.287 38.460 -0.278 0.000 0.995 66 Y HN 0.229 nan 8.280 nan 0.000 0.513 67 G N 0.970 109.726 108.800 -0.073 0.000 2.314 67 G HA2 -0.283 3.679 3.960 0.004 0.000 0.292 67 G HA3 -0.283 3.679 3.960 0.004 0.000 0.292 67 G C -0.062 174.818 174.900 -0.034 0.000 1.059 67 G CA 0.127 45.187 45.100 -0.068 0.000 0.982 67 G HN 0.261 nan 8.290 nan 0.000 0.505 68 L N 0.626 121.834 121.223 -0.025 0.000 2.461 68 L HA 0.370 4.712 4.340 0.004 0.000 0.272 68 L C 1.600 178.468 176.870 -0.002 0.000 1.197 68 L CA 0.237 55.072 54.840 -0.008 0.000 0.836 68 L CB 0.731 42.807 42.059 0.028 0.000 1.105 68 L HN 0.582 nan 8.230 nan 0.000 0.477 69 S N 1.450 117.147 115.700 -0.005 0.000 2.614 69 S HA 0.108 4.581 4.470 0.004 0.000 0.265 69 S C 0.867 175.474 174.600 0.012 0.000 1.303 69 S CA -0.589 57.612 58.200 0.002 0.000 1.000 69 S CB 1.317 64.516 63.200 -0.001 0.000 0.935 69 S HN 0.708 nan 8.310 nan 0.000 0.551 70 K N 0.919 121.328 120.400 0.014 0.000 2.103 70 K HA -0.151 4.171 4.320 0.004 0.000 0.207 70 K C 2.169 178.780 176.600 0.018 0.000 1.048 70 K CA 1.848 58.147 56.287 0.019 0.000 0.930 70 K CB -0.630 31.880 32.500 0.017 0.000 0.716 70 K HN 0.780 nan 8.250 nan 0.000 0.444 71 S N 0.555 116.263 115.700 0.013 0.000 2.368 71 S HA -0.162 4.310 4.470 0.004 0.000 0.225 71 S C 1.749 176.354 174.600 0.009 0.000 1.030 71 S CA 1.285 59.493 58.200 0.014 0.000 0.999 71 S CB -0.334 62.874 63.200 0.013 0.000 0.844 71 S HN 0.409 nan 8.310 nan 0.000 0.459 72 E N 1.589 121.788 120.200 -0.001 0.000 2.047 72 E HA -0.083 4.270 4.350 0.004 0.000 0.191 72 E C 2.201 178.790 176.600 -0.017 0.000 0.987 72 E CA 1.041 57.428 56.400 -0.023 0.000 0.799 72 E CB -0.119 29.556 29.700 -0.042 0.000 0.752 72 E HN 0.532 nan 8.360 nan 0.000 0.449 73 K N 0.829 121.235 120.400 0.011 0.000 2.063 73 K HA -0.192 4.131 4.320 0.004 0.000 0.208 73 K C 2.093 178.709 176.600 0.026 0.000 1.048 73 K CA 1.388 57.694 56.287 0.032 0.000 0.928 73 K CB -0.073 32.461 32.500 0.055 0.000 0.713 73 K HN 0.123 nan 8.250 nan 0.000 0.442 74 E N 0.318 120.534 120.200 0.027 0.000 2.110 74 E HA -0.169 4.183 4.350 0.004 0.000 0.193 74 E C 2.008 178.631 176.600 0.038 0.000 0.988 74 E CA 0.938 57.359 56.400 0.035 0.000 0.804 74 E CB -0.059 29.660 29.700 0.032 0.000 0.745 74 E HN 0.342 nan 8.360 nan 0.000 0.458 75 A N 0.965 123.799 122.820 0.023 0.000 1.898 75 A HA -0.160 4.162 4.320 0.004 0.000 0.216 75 A C 2.130 179.728 177.584 0.024 0.000 1.181 75 A CA 1.006 53.057 52.037 0.023 0.000 0.620 75 A CB -0.477 18.526 19.000 0.005 0.000 0.819 75 A HN 0.139 nan 8.150 nan 0.000 0.442 76 I N -0.570 119.998 120.570 -0.003 0.000 2.252 76 I HA -0.196 3.976 4.170 0.004 0.000 0.245 76 I C 2.337 178.510 176.117 0.094 0.000 1.102 76 I CA 0.920 62.221 61.300 0.002 0.000 1.385 76 I CB -0.279 37.693 38.000 -0.045 0.000 1.064 76 I HN 0.143 nan 8.210 nan 0.000 0.414 77 V N 0.320 120.285 119.914 0.086 0.000 2.287 77 V HA -0.314 3.809 4.120 0.004 0.000 0.248 77 V C 2.544 178.729 176.094 0.151 0.000 1.053 77 V CA 2.309 64.692 62.300 0.139 0.000 1.027 77 V CB -0.666 31.230 31.823 0.122 0.000 0.646 77 V HN 0.401 nan 8.190 nan 0.000 0.447 78 S N -1.190 114.571 115.700 0.102 0.000 2.370 78 S HA -0.275 4.198 4.470 0.004 0.000 0.226 78 S C 1.834 176.470 174.600 0.059 0.000 1.033 78 S CA 2.133 60.373 58.200 0.066 0.000 1.011 78 S CB -0.530 62.705 63.200 0.058 0.000 0.852 78 S HN 0.719 nan 8.310 nan 0.000 0.457 79 Y N 2.895 123.179 120.300 -0.026 0.000 2.181 79 Y HA -0.228 4.325 4.550 0.004 0.000 0.288 79 Y C 2.765 178.658 175.900 -0.011 0.000 1.146 79 Y CA 1.926 59.999 58.100 -0.045 0.000 1.164 79 Y CB -0.945 37.437 38.460 -0.131 0.000 0.982 79 Y HN 0.405 nan 8.280 nan 0.000 0.515 80 T N -2.136 112.462 114.554 0.074 0.000 2.881 80 T HA -0.153 4.199 4.350 0.004 0.000 0.270 80 T C 1.777 176.425 174.700 -0.086 0.000 1.068 80 T CA 1.533 63.648 62.100 0.025 0.000 1.131 80 T CB -0.299 68.687 68.868 0.197 0.000 0.871 80 T HN 0.320 nan 8.240 nan 0.000 0.479 81 K N 0.863 121.188 120.400 -0.126 0.000 2.167 81 K HA 0.137 4.459 4.320 0.004 0.000 0.203 81 K C 0.973 177.427 176.600 -0.244 0.000 1.052 81 K CA 0.964 57.077 56.287 -0.289 0.000 0.956 81 K CB 0.221 32.552 32.500 -0.282 0.000 0.735 81 K HN 0.269 nan 8.250 nan 0.000 0.451 82 S N -0.374 115.192 115.700 -0.223 0.000 2.977 82 S HA 0.248 4.721 4.470 0.004 0.000 0.250 82 S C 0.605 175.054 174.600 -0.252 0.000 1.005 82 S CA -0.222 57.861 58.200 -0.194 0.000 1.081 82 S CB 1.250 64.371 63.200 -0.131 0.000 1.018 82 S HN 0.271 nan 8.310 nan 0.000 0.539 83 A N 2.377 124.949 122.820 -0.413 0.000 1.883 83 A HA -0.136 4.186 4.320 0.004 0.000 0.217 83 A C 2.315 179.773 177.584 -0.211 0.000 1.186 83 A CA 2.288 53.951 52.037 -0.623 0.000 0.624 83 A CB -1.020 17.528 19.000 -0.753 0.000 0.822 83 A HN 0.686 nan 8.150 nan 0.000 0.444 84 S N -0.016 115.612 115.700 -0.120 0.000 2.399 84 S HA -0.182 4.291 4.470 0.004 0.000 0.231 84 S C 1.610 176.205 174.600 -0.008 0.000 1.022 84 S CA 1.560 59.746 58.200 -0.022 0.000 0.983 84 S CB -0.391 62.801 63.200 -0.014 0.000 0.803 84 S HN 0.624 nan 8.310 nan 0.000 0.480 85 E N 1.428 121.600 120.200 -0.047 0.000 2.072 85 E HA 0.124 4.476 4.350 0.004 0.000 0.190 85 E C 2.002 178.578 176.600 -0.040 0.000 0.982 85 E CA 1.186 57.559 56.400 -0.046 0.000 0.803 85 E CB -0.390 29.266 29.700 -0.074 0.000 0.755 85 E HN 0.558 nan 8.360 nan 0.000 0.453 86 I N 1.349 121.906 120.570 -0.023 0.000 2.179 86 I HA -0.261 3.912 4.170 0.004 0.000 0.242 86 I C 1.766 177.976 176.117 0.155 0.000 1.088 86 I CA 0.833 62.159 61.300 0.043 0.000 1.357 86 I CB -0.262 37.827 38.000 0.148 0.000 1.051 86 I HN 0.108 nan 8.210 nan 0.000 0.409 87 N N 1.131 119.953 118.700 0.204 0.000 2.166 87 N HA -0.116 4.627 4.740 0.004 0.000 0.186 87 N C 1.902 177.520 175.510 0.180 0.000 1.019 87 N CA 1.531 54.732 53.050 0.252 0.000 0.856 87 N CB -0.754 37.892 38.487 0.265 0.000 0.993 87 N HN 0.427 nan 8.380 nan 0.000 0.426 88 G N 1.337 110.206 108.800 0.116 0.000 2.418 88 G HA2 -0.243 3.719 3.960 0.004 0.000 0.217 88 G HA3 -0.243 3.719 3.960 0.004 0.000 0.217 88 G C 1.622 176.574 174.900 0.087 0.000 1.158 88 G CA 0.705 45.859 45.100 0.091 0.000 0.771 88 G HN 0.323 nan 8.290 nan 0.000 0.545 89 K N -0.175 120.255 120.400 0.050 0.000 2.057 89 K HA 0.129 4.451 4.320 0.004 0.000 0.206 89 K C 2.499 179.259 176.600 0.267 0.000 1.050 89 K CA 0.560 56.877 56.287 0.049 0.000 0.935 89 K CB -0.259 32.064 32.500 -0.294 0.000 0.715 89 K HN 0.249 nan 8.250 nan 0.000 0.439 90 L N 0.612 122.021 121.223 0.309 0.000 2.083 90 L HA -0.185 4.157 4.340 0.004 0.000 0.209 90 L C 2.504 179.477 176.870 0.172 0.000 1.083 90 L CA 1.308 56.344 54.840 0.327 0.000 0.752 90 L CB -0.295 41.947 42.059 0.304 0.000 0.899 90 L HN 0.154 nan 8.230 nan 0.000 0.433 91 R N -0.623 119.988 120.500 0.185 0.000 2.073 91 R HA -0.178 4.165 4.340 0.004 0.000 0.229 91 R C 2.286 178.616 176.300 0.049 0.000 1.120 91 R CA 1.117 57.326 56.100 0.182 0.000 0.967 91 R CB -0.219 30.206 30.300 0.209 0.000 0.862 91 R HN 0.207 nan 8.270 nan 0.000 0.436 92 Q N 0.824 120.663 119.800 0.065 0.000 2.167 92 Q HA -0.063 4.279 4.340 0.004 0.000 0.202 92 Q C 0.909 176.904 176.000 -0.008 0.000 0.970 92 Q CA 1.464 57.291 55.803 0.039 0.000 0.855 92 Q CB 0.137 28.913 28.738 0.063 0.000 0.911 92 Q HN 0.250 nan 8.270 nan 0.000 0.438 93 N N -0.047 118.643 118.700 -0.016 0.000 2.203 93 N HA 0.074 4.817 4.740 0.004 0.000 0.207 93 N C -0.759 174.605 175.510 -0.243 0.000 1.130 93 N CA 0.119 53.129 53.050 -0.067 0.000 0.861 93 N CB 0.525 39.031 38.487 0.032 0.000 1.005 93 N HN 0.190 nan 8.380 nan 0.000 0.507 94 K N 0.055 120.147 120.400 -0.514 0.000 3.077 94 K HA -0.242 4.080 4.320 0.004 0.000 0.264 94 K C 0.835 176.990 176.600 -0.741 0.000 1.008 94 K CA 0.420 55.954 56.287 -1.255 0.000 0.740 94 K CB -1.643 30.403 32.500 -0.756 0.000 1.273 94 K HN 0.472 nan 8.250 nan 0.000 0.477 95 G N -1.029 107.582 108.800 -0.315 0.000 2.234 95 G HA2 -0.316 3.647 3.960 0.004 0.000 0.235 95 G HA3 -0.316 3.647 3.960 0.004 0.000 0.235 95 G C 0.165 175.015 174.900 -0.084 0.000 0.997 95 G CA 0.017 45.145 45.100 0.045 0.000 0.623 95 G HN 0.923 nan 8.290 nan 0.000 0.514 96 V N 0.996 120.807 119.914 -0.172 0.000 2.508 96 V HA 0.693 4.815 4.120 0.004 0.000 0.281 96 V C 1.357 177.169 176.094 -0.471 0.000 1.041 96 V CA 0.087 62.247 62.300 -0.234 0.000 1.016 96 V CB 1.051 32.771 31.823 -0.171 0.000 0.984 96 V HN 0.956 nan 8.190 nan 0.000 0.478 97 I N 1.911 122.141 120.570 -0.567 0.000 4.025 97 I HA 0.335 4.508 4.170 0.004 0.000 0.336 97 I C 1.466 177.176 176.117 -0.680 0.000 1.390 97 I CA 0.205 60.832 61.300 -1.121 0.000 1.099 97 I CB -0.235 37.367 38.000 -0.663 0.000 1.049 97 I HN 0.668 nan 8.210 nan 0.000 0.394 98 N N 2.317 120.802 118.700 -0.357 0.000 2.223 98 N HA -0.108 4.634 4.740 0.004 0.000 0.185 98 N C 1.752 177.215 175.510 -0.078 0.000 1.016 98 N CA 1.626 54.580 53.050 -0.160 0.000 0.863 98 N CB -1.076 37.347 38.487 -0.106 0.000 0.983 98 N HN 0.389 nan 8.380 nan 0.000 0.429 99 G N -1.410 107.347 108.800 -0.071 0.000 2.920 99 G HA2 0.121 4.083 3.960 0.004 0.000 0.208 99 G HA3 0.121 4.083 3.960 0.004 0.000 0.208 99 G C 0.010 175.067 174.900 0.261 0.000 1.159 99 G CA -0.576 44.569 45.100 0.076 0.000 0.784 99 G HN 0.256 nan 8.290 nan 0.000 0.535 100 F N 0.989 120.951 119.950 0.020 0.000 2.406 100 F HA 0.227 4.756 4.527 0.004 0.000 0.327 100 F C -1.385 174.430 175.800 0.026 0.000 1.153 100 F CA -2.458 55.559 58.000 0.028 0.000 1.218 100 F CB 0.672 39.697 39.000 0.042 0.000 1.215 100 F HN -0.079 nan 8.300 nan 0.000 0.570 101 P HA -0.080 nan 4.420 nan 0.000 0.265 101 P C 0.441 177.819 177.300 0.130 0.000 1.187 101 P CA 0.191 63.361 63.100 0.117 0.000 0.766 101 P CB 0.695 32.432 31.700 0.062 0.000 0.820 102 S N 2.115 117.869 115.700 0.091 0.000 2.419 102 S HA -0.228 4.244 4.470 0.004 0.000 0.235 102 S C 1.405 176.054 174.600 0.081 0.000 1.019 102 S CA 1.296 59.544 58.200 0.080 0.000 0.982 102 S CB -0.892 62.340 63.200 0.054 0.000 0.789 102 S HN 0.409 nan 8.310 nan 0.000 0.490 103 N N 1.252 119.996 118.700 0.073 0.000 2.142 103 N HA -0.041 4.701 4.740 0.004 0.000 0.186 103 N C 1.722 177.283 175.510 0.085 0.000 1.023 103 N CA 1.458 54.546 53.050 0.064 0.000 0.852 103 N CB -0.420 38.094 38.487 0.045 0.000 0.998 103 N HN 0.387 nan 8.380 nan 0.000 0.424 104 L N 1.764 123.051 121.223 0.106 0.000 2.156 104 L HA 0.058 4.400 4.340 0.004 0.000 0.208 104 L C 1.980 178.989 176.870 0.231 0.000 1.095 104 L CA 0.988 55.915 54.840 0.145 0.000 0.770 104 L CB -0.346 41.773 42.059 0.099 0.000 0.914 104 L HN 0.076 nan 8.230 nan 0.000 0.439 105 I N -0.492 120.213 120.570 0.225 0.000 2.226 105 I HA -0.304 3.868 4.170 0.004 0.000 0.245 105 I C 2.550 178.747 176.117 0.133 0.000 1.100 105 I CA 1.433 62.845 61.300 0.186 0.000 1.374 105 I CB -0.423 37.648 38.000 0.119 0.000 1.057 105 I HN 0.308 nan 8.210 nan 0.000 0.413 106 K N 0.924 121.387 120.400 0.106 0.000 2.026 106 K HA -0.243 4.079 4.320 0.004 0.000 0.208 106 K C 2.147 178.800 176.600 0.089 0.000 1.048 106 K CA 1.669 58.004 56.287 0.081 0.000 0.929 106 K CB -0.043 32.495 32.500 0.063 0.000 0.713 106 K HN 0.348 nan 8.250 nan 0.000 0.439 107 Q N -0.005 119.857 119.800 0.103 0.000 2.079 107 Q HA -0.112 4.230 4.340 0.004 0.000 0.200 107 Q C 2.118 178.196 176.000 0.131 0.000 0.974 107 Q CA 1.398 57.261 55.803 0.099 0.000 0.840 107 Q CB 0.110 28.906 28.738 0.097 0.000 0.898 107 Q HN 0.130 nan 8.270 nan 0.000 0.430 108 V N 1.206 121.238 119.914 0.197 0.000 2.295 108 V HA -0.273 3.849 4.120 0.004 0.000 0.246 108 V C 1.863 178.093 176.094 0.225 0.000 1.049 108 V CA 1.989 64.458 62.300 0.281 0.000 1.024 108 V CB -0.432 31.597 31.823 0.343 0.000 0.648 108 V HN 0.374 nan 8.190 nan 0.000 0.447 109 E N -0.187 120.104 120.200 0.151 0.000 2.110 109 E HA -0.194 4.158 4.350 0.004 0.000 0.193 109 E C 2.204 178.862 176.600 0.095 0.000 0.988 109 E CA 1.176 57.642 56.400 0.110 0.000 0.804 109 E CB -0.168 29.577 29.700 0.074 0.000 0.745 109 E HN 0.504 nan 8.360 nan 0.000 0.458 110 L N 0.324 121.594 121.223 0.078 0.000 2.072 110 L HA -0.153 4.189 4.340 0.004 0.000 0.205 110 L C 2.391 179.273 176.870 0.020 0.000 1.079 110 L CA 0.239 55.103 54.840 0.041 0.000 0.752 110 L CB -0.221 41.854 42.059 0.026 0.000 0.906 110 L HN 0.189 nan 8.230 nan 0.000 0.436 111 L N 0.085 121.330 121.223 0.037 0.000 2.017 111 L HA -0.236 4.106 4.340 0.004 0.000 0.208 111 L C 2.081 179.035 176.870 0.140 0.000 1.073 111 L CA 1.902 56.728 54.840 -0.024 0.000 0.745 111 L CB -0.844 41.164 42.059 -0.085 0.000 0.894 111 L HN 0.229 nan 8.230 nan 0.000 0.432 112 D N -0.430 120.147 120.400 0.295 0.000 2.123 112 D HA -0.244 4.398 4.640 0.004 0.000 0.196 112 D C 2.168 178.632 176.300 0.273 0.000 0.992 112 D CA 1.444 55.666 54.000 0.370 0.000 0.833 112 D CB -0.057 40.881 40.800 0.230 0.000 0.954 112 D HN 0.352 nan 8.370 nan 0.000 0.455 113 K N 0.673 121.153 120.400 0.134 0.000 2.217 113 K HA -0.076 4.247 4.320 0.004 0.000 0.202 113 K C 2.032 178.645 176.600 0.021 0.000 1.051 113 K CA 1.017 57.349 56.287 0.075 0.000 0.952 113 K CB 0.103 32.628 32.500 0.041 0.000 0.736 113 K HN 0.085 nan 8.250 nan 0.000 0.453 114 S N -0.114 115.546 115.700 -0.068 0.000 2.419 114 S HA -0.142 4.331 4.470 0.004 0.000 0.233 114 S C 1.634 176.061 174.600 -0.289 0.000 1.016 114 S CA 0.790 58.859 58.200 -0.217 0.000 0.974 114 S CB -0.590 62.405 63.200 -0.341 0.000 0.786 114 S HN 0.275 nan 8.310 nan 0.000 0.492 115 F N 2.748 122.662 119.950 -0.061 0.000 2.451 115 F HA 0.122 4.651 4.527 0.004 0.000 0.299 115 F C 2.173 177.932 175.800 -0.068 0.000 1.101 115 F CA 0.393 58.348 58.000 -0.075 0.000 1.436 115 F CB -0.754 38.232 39.000 -0.023 0.000 1.074 115 F HN 0.195 nan 8.300 nan 0.000 0.553 116 N N 0.600 119.355 118.700 0.091 0.000 2.272 116 N HA -0.158 4.585 4.740 0.004 0.000 0.185 116 N C 1.354 176.864 175.510 -0.001 0.000 1.014 116 N CA 1.180 54.256 53.050 0.044 0.000 0.870 116 N CB -0.262 38.244 38.487 0.031 0.000 0.975 116 N HN 0.338 nan 8.380 nan 0.000 0.433 117 K N -0.618 119.744 120.400 -0.063 0.000 2.353 117 K HA 0.276 4.598 4.320 0.004 0.000 0.195 117 K C 0.073 176.545 176.600 -0.214 0.000 1.031 117 K CA 0.191 56.422 56.287 -0.094 0.000 1.079 117 K CB 0.539 32.981 32.500 -0.097 0.000 0.857 117 K HN 0.080 nan 8.250 nan 0.000 0.535 118 M N 2.233 121.659 119.600 -0.290 0.000 2.016 118 M HA 0.281 4.763 4.480 0.004 0.000 0.315 118 M C -1.037 175.227 176.300 -0.059 0.000 0.930 118 M CA -0.442 54.562 55.300 -0.493 0.000 0.899 118 M CB 1.144 33.293 32.600 -0.750 0.000 1.401 118 M HN -0.246 nan 8.290 nan 0.000 0.386 119 K N 1.306 121.732 120.400 0.044 0.000 2.371 119 K HA 0.465 4.787 4.320 0.004 0.000 0.251 119 K C -0.329 176.377 176.600 0.177 0.000 0.934 119 K CA -0.628 55.730 56.287 0.118 0.000 0.798 119 K CB 2.539 35.095 32.500 0.093 0.000 1.204 119 K HN 0.413 nan 8.250 nan 0.000 0.427 120 T N 2.610 117.295 114.554 0.217 0.000 2.884 120 T HA 0.168 4.520 4.350 0.004 0.000 0.298 120 T C -1.491 173.353 174.700 0.239 0.000 0.998 120 T CA -1.378 60.904 62.100 0.304 0.000 1.124 120 T CB 0.466 69.559 68.868 0.376 0.000 0.931 120 T HN 0.282 nan 8.240 nan 0.000 0.531 121 P HA 0.121 nan 4.420 nan 0.000 0.245 121 P C -0.083 177.334 177.300 0.195 0.000 1.206 121 P CA 0.436 63.649 63.100 0.189 0.000 0.781 121 P CB 0.155 31.950 31.700 0.157 0.000 0.994 122 E N -1.384 118.964 120.200 0.247 0.000 2.430 122 E HA 0.329 4.681 4.350 0.004 0.000 0.279 122 E C -1.007 175.653 176.600 0.100 0.000 1.003 122 E CA -1.119 55.366 56.400 0.141 0.000 0.801 122 E CB 0.146 29.929 29.700 0.139 0.000 1.313 122 E HN -0.328 nan 8.360 nan 0.000 0.459 123 N N 0.872 119.550 118.700 -0.037 0.000 2.411 123 N HA 0.213 4.956 4.740 0.004 0.000 0.261 123 N C -0.768 174.756 175.510 0.023 0.000 1.248 123 N CA 0.363 53.339 53.050 -0.125 0.000 0.885 123 N CB 0.313 38.422 38.487 -0.630 0.000 1.062 123 N HN 0.533 nan 8.380 nan 0.000 0.471 124 I N 1.615 122.320 120.570 0.226 0.000 2.802 124 I HA 0.308 4.481 4.170 0.004 0.000 0.298 124 I C -1.106 175.115 176.117 0.174 0.000 1.176 124 I CA -0.878 60.503 61.300 0.136 0.000 1.025 124 I CB 1.392 39.429 38.000 0.063 0.000 1.243 124 I HN 0.153 nan 8.210 nan 0.000 0.424 125 M N 7.354 126.983 119.600 0.048 0.000 2.188 125 M HA 0.473 4.956 4.480 0.004 0.000 0.357 125 M C -0.814 175.426 176.300 -0.099 0.000 1.204 125 M CA -0.255 54.978 55.300 -0.110 0.000 1.095 125 M CB 0.826 33.310 32.600 -0.193 0.000 1.604 125 M HN 0.392 nan 8.290 nan 0.000 0.464 126 L N 2.649 123.772 121.223 -0.167 0.000 2.319 126 L HA 0.704 5.046 4.340 0.004 0.000 0.267 126 L C -1.078 175.623 176.870 -0.281 0.000 1.011 126 L CA -0.680 54.152 54.840 -0.014 0.000 0.818 126 L CB 1.864 44.007 42.059 0.140 0.000 1.316 126 L HN 0.462 nan 8.230 nan 0.000 0.432 127 F N 0.101 120.123 119.950 0.120 0.000 2.563 127 F HA 0.661 5.191 4.527 0.004 0.000 0.316 127 F C 0.003 175.696 175.800 -0.179 0.000 1.076 127 F CA -0.660 57.327 58.000 -0.021 0.000 0.921 127 F CB 2.114 41.132 39.000 0.030 0.000 1.209 127 F HN 0.240 nan 8.300 nan 0.000 0.462 128 R N 0.230 120.564 120.500 -0.278 0.000 2.740 128 R HA 0.730 5.072 4.340 0.004 0.000 0.273 128 R C -0.896 174.947 176.300 -0.761 0.000 0.998 128 R CA -1.139 54.438 56.100 -0.871 0.000 0.900 128 R CB 2.505 32.514 30.300 -0.485 0.000 1.223 128 R HN 0.886 nan 8.270 nan 0.000 0.466 129 G N 0.937 109.148 108.800 -0.981 0.000 2.452 129 G HA2 0.501 4.463 3.960 0.004 0.000 0.324 129 G HA3 0.501 4.463 3.960 0.004 0.000 0.324 129 G C -1.222 173.544 174.900 -0.223 0.000 1.214 129 G CA -0.222 44.696 45.100 -0.304 0.000 0.947 129 G HN 0.456 nan 8.290 nan 0.000 0.478 130 D N 0.313 120.601 120.400 -0.187 0.000 2.661 130 D HA 0.268 4.910 4.640 0.004 0.000 0.228 130 D C -0.982 175.296 176.300 -0.037 0.000 1.183 130 D CA -0.412 53.502 54.000 -0.143 0.000 0.844 130 D CB 3.016 43.587 40.800 -0.381 0.000 1.555 130 D HN 0.238 nan 8.370 nan 0.000 0.453 131 D N 0.476 120.900 120.400 0.039 0.000 2.387 131 D HA 0.203 4.845 4.640 0.004 0.000 0.251 131 D C -1.430 174.934 176.300 0.106 0.000 1.141 131 D CA -1.488 52.553 54.000 0.068 0.000 0.987 131 D CB 1.104 41.951 40.800 0.079 0.000 1.116 131 D HN -0.047 nan 8.370 nan 0.000 0.491 132 P HA -0.117 nan 4.420 nan 0.000 0.217 132 P C 0.839 178.251 177.300 0.186 0.000 1.148 132 P CA 1.404 64.593 63.100 0.148 0.000 0.828 132 P CB 0.134 31.929 31.700 0.158 0.000 0.783 133 A N -1.501 121.422 122.820 0.172 0.000 2.125 133 A HA -0.210 4.113 4.320 0.004 0.000 0.219 133 A C 2.092 179.773 177.584 0.161 0.000 1.156 133 A CA 0.950 53.090 52.037 0.171 0.000 0.671 133 A CB -1.784 17.298 19.000 0.137 0.000 0.794 133 A HN 0.205 nan 8.150 nan 0.000 0.459 134 Y N 0.628 120.952 120.300 0.039 0.000 2.207 134 Y HA -0.193 4.359 4.550 0.003 0.000 0.287 134 Y C 1.648 177.515 175.900 -0.054 0.000 1.156 134 Y CA 2.003 60.095 58.100 -0.013 0.000 1.182 134 Y CB -0.240 38.180 38.460 -0.067 0.000 0.979 134 Y HN 0.248 nan 8.280 nan 0.000 0.521 135 L N -0.098 121.048 121.223 -0.130 0.000 2.395 135 L HA 0.214 4.557 4.340 0.004 0.000 0.218 135 L C 0.990 177.967 176.870 0.179 0.000 1.130 135 L CA 0.509 55.221 54.840 -0.213 0.000 0.826 135 L CB -0.713 41.027 42.059 -0.532 0.000 0.941 135 L HN 0.449 nan 8.230 nan 0.000 0.451 136 G N -1.283 107.659 108.800 0.238 0.000 2.326 136 G HA2 -0.089 3.873 3.960 0.004 0.000 0.413 136 G HA3 -0.089 3.873 3.960 0.004 0.000 0.413 136 G C 0.406 175.481 174.900 0.292 0.000 1.444 136 G CA -0.183 45.097 45.100 0.300 0.000 1.002 136 G HN -0.017 nan 8.290 nan 0.000 0.649 137 T N -1.687 112.972 114.554 0.176 0.000 2.803 137 T HA -0.103 4.250 4.350 0.004 0.000 0.269 137 T C 1.829 176.584 174.700 0.093 0.000 1.052 137 T CA 2.372 64.545 62.100 0.121 0.000 1.136 137 T CB -0.288 68.625 68.868 0.076 0.000 0.864 137 T HN 0.673 nan 8.240 nan 0.000 0.467 138 E N 1.368 121.600 120.200 0.053 0.000 2.118 138 E HA -0.041 4.312 4.350 0.004 0.000 0.195 138 E C 1.512 178.010 176.600 -0.170 0.000 0.992 138 E CA 1.169 57.499 56.400 -0.118 0.000 0.804 138 E CB -0.806 28.718 29.700 -0.294 0.000 0.741 138 E HN 0.668 nan 8.360 nan 0.000 0.458 139 F N 0.746 120.734 119.950 0.063 0.000 2.780 139 F HA 0.044 4.573 4.527 0.003 0.000 0.299 139 F C 2.303 178.145 175.800 0.070 0.000 1.146 139 F CA 0.236 58.282 58.000 0.076 0.000 1.428 139 F CB -0.126 38.939 39.000 0.108 0.000 1.115 139 F HN -0.051 nan 8.300 nan 0.000 0.583 140 Q N 1.153 121.073 119.800 0.201 0.000 2.082 140 Q HA -0.249 4.093 4.340 0.004 0.000 0.211 140 Q C 1.059 177.125 176.000 0.110 0.000 1.002 140 Q CA 2.115 58.001 55.803 0.140 0.000 0.868 140 Q CB -0.208 28.587 28.738 0.096 0.000 0.931 140 Q HN 0.253 nan 8.270 nan 0.000 0.414 141 N N -1.584 117.164 118.700 0.080 0.000 2.291 141 N HA 0.090 4.832 4.740 0.004 0.000 0.244 141 N C -0.254 175.287 175.510 0.052 0.000 1.216 141 N CA 0.777 53.863 53.050 0.059 0.000 0.879 141 N CB 1.227 39.737 38.487 0.039 0.000 1.167 141 N HN 0.423 nan 8.380 nan 0.000 0.515 142 T N -3.055 111.541 114.554 0.070 0.000 2.975 142 T HA 0.115 4.468 4.350 0.004 0.000 0.261 142 T C 1.556 176.329 174.700 0.122 0.000 0.984 142 T CA -0.146 61.989 62.100 0.059 0.000 0.911 142 T CB 0.152 69.012 68.868 -0.013 0.000 1.127 142 T HN -0.053 nan 8.240 nan 0.000 0.514 143 L N 0.724 122.056 121.223 0.182 0.000 2.109 143 L HA 0.516 4.859 4.340 0.004 0.000 0.207 143 L C 0.276 177.225 176.870 0.133 0.000 1.086 143 L CA 1.279 56.248 54.840 0.217 0.000 0.760 143 L CB -0.154 42.047 42.059 0.237 0.000 0.910 143 L HN 0.319 nan 8.230 nan 0.000 0.437 144 L N 0.551 121.831 121.223 0.096 0.000 2.313 144 L HA 0.344 4.687 4.340 0.004 0.000 0.283 144 L C -0.138 176.763 176.870 0.050 0.000 1.013 144 L CA -0.735 54.143 54.840 0.063 0.000 0.816 144 L CB 1.248 43.338 42.059 0.051 0.000 1.236 144 L HN 0.059 nan 8.230 nan 0.000 0.419 145 N N 0.547 119.271 118.700 0.040 0.000 2.317 145 N HA 0.093 4.836 4.740 0.004 0.000 0.245 145 N C 0.931 176.456 175.510 0.024 0.000 1.294 145 N CA -0.168 52.901 53.050 0.031 0.000 0.924 145 N CB 0.747 39.250 38.487 0.027 0.000 1.186 145 N HN 0.476 nan 8.380 nan 0.000 0.495 146 S N 0.112 115.824 115.700 0.020 0.000 2.447 146 S HA -0.070 4.403 4.470 0.004 0.000 0.233 146 S C 1.073 175.680 174.600 0.013 0.000 1.006 146 S CA 0.535 58.744 58.200 0.016 0.000 0.957 146 S CB -0.263 62.945 63.200 0.014 0.000 0.773 146 S HN 0.524 nan 8.310 nan 0.000 0.507 147 N N 0.887 119.594 118.700 0.012 0.000 2.398 147 N HA 0.102 4.844 4.740 0.004 0.000 0.188 147 N C 1.245 176.759 175.510 0.006 0.000 1.122 147 N CA 0.803 53.858 53.050 0.007 0.000 0.866 147 N CB 0.068 38.559 38.487 0.006 0.000 0.970 147 N HN 0.473 nan 8.380 nan 0.000 0.462 148 G N 0.324 109.129 108.800 0.009 0.000 2.176 148 G HA2 -0.255 3.707 3.960 0.004 0.000 0.253 148 G HA3 -0.255 3.707 3.960 0.004 0.000 0.253 148 G C 0.016 174.916 174.900 0.000 0.000 0.979 148 G CA 0.432 45.535 45.100 0.006 0.000 0.641 148 G HN 0.386 nan 8.290 nan 0.000 0.530 149 T N 2.290 116.845 114.554 0.001 0.000 2.882 149 T HA 0.550 4.902 4.350 0.004 0.000 0.287 149 T C 0.953 175.653 174.700 -0.000 0.000 0.992 149 T CA -0.477 61.618 62.100 -0.008 0.000 1.076 149 T CB 1.160 70.024 68.868 -0.007 0.000 0.961 149 T HN 0.198 nan 8.240 nan 0.000 0.490 150 I N 3.916 124.474 120.570 -0.020 0.000 2.668 150 I HA -0.008 4.164 4.170 0.004 0.000 0.285 150 I C 1.245 177.382 176.117 0.034 0.000 1.168 150 I CA -0.028 61.271 61.300 -0.001 0.000 1.424 150 I CB -0.356 37.601 38.000 -0.072 0.000 1.377 150 I HN 0.689 nan 8.210 nan 0.000 0.560 151 N N 5.130 123.877 118.700 0.078 0.000 2.447 151 N HA -0.072 4.670 4.740 0.004 0.000 0.263 151 N C 0.846 176.443 175.510 0.145 0.000 1.226 151 N CA -0.095 53.012 53.050 0.096 0.000 0.906 151 N CB 0.858 39.405 38.487 0.101 0.000 1.060 151 N HN 0.401 nan 8.380 nan 0.000 0.468 152 K N 1.953 122.431 120.400 0.130 0.000 2.148 152 K HA -0.031 4.291 4.320 0.004 0.000 0.204 152 K C 1.647 178.363 176.600 0.192 0.000 1.050 152 K CA 1.388 57.785 56.287 0.183 0.000 0.942 152 K CB -0.067 32.511 32.500 0.129 0.000 0.724 152 K HN 0.541 nan 8.250 nan 0.000 0.446 153 T N -0.185 114.449 114.554 0.134 0.000 2.857 153 T HA -0.029 4.323 4.350 0.004 0.000 0.266 153 T C 1.755 176.538 174.700 0.138 0.000 1.048 153 T CA 1.158 63.320 62.100 0.103 0.000 1.139 153 T CB -0.184 68.722 68.868 0.062 0.000 0.874 153 T HN 0.288 nan 8.240 nan 0.000 0.455 154 A N 0.940 123.874 122.820 0.190 0.000 1.969 154 A HA 0.037 4.359 4.320 0.004 0.000 0.218 154 A C 1.945 179.773 177.584 0.407 0.000 1.169 154 A CA 0.976 53.191 52.037 0.296 0.000 0.635 154 A CB -0.800 18.383 19.000 0.305 0.000 0.810 154 A HN 0.477 nan 8.150 nan 0.000 0.445 155 F N 1.205 121.253 119.950 0.163 0.000 2.146 155 F HA -0.090 4.438 4.527 0.002 0.000 0.298 155 F C 2.052 177.915 175.800 0.105 0.000 1.096 155 F CA 1.837 59.905 58.000 0.113 0.000 1.275 155 F CB -0.156 38.885 39.000 0.068 0.000 1.008 155 F HN 0.219 nan 8.300 nan 0.000 0.480 156 E N 0.676 120.812 120.200 -0.107 0.000 2.150 156 E HA -0.176 4.176 4.350 0.004 0.000 0.193 156 E C 2.140 178.681 176.600 -0.097 0.000 0.985 156 E CA 1.074 57.345 56.400 -0.215 0.000 0.814 156 E CB -0.365 29.290 29.700 -0.076 0.000 0.752 156 E HN 0.492 nan 8.360 nan 0.000 0.466 157 K N 0.556 120.989 120.400 0.056 0.000 2.103 157 K HA 0.009 4.331 4.320 0.004 0.000 0.204 157 K C 2.120 178.844 176.600 0.207 0.000 1.052 157 K CA 0.955 57.324 56.287 0.137 0.000 0.945 157 K CB -0.037 32.581 32.500 0.196 0.000 0.722 157 K HN 0.031 nan 8.250 nan 0.000 0.443 158 A N 1.771 124.717 122.820 0.209 0.000 1.898 158 A HA -0.167 4.155 4.320 0.004 0.000 0.216 158 A C 1.852 179.455 177.584 0.031 0.000 1.181 158 A CA 1.354 53.418 52.037 0.045 0.000 0.620 158 A CB -0.204 18.763 19.000 -0.055 0.000 0.819 158 A HN 0.138 nan 8.150 nan 0.000 0.442 159 K N -0.341 119.985 120.400 -0.124 0.000 2.026 159 K HA -0.093 4.230 4.320 0.004 0.000 0.208 159 K C 2.340 178.882 176.600 -0.097 0.000 1.048 159 K CA 1.165 57.358 56.287 -0.155 0.000 0.929 159 K CB -0.366 31.926 32.500 -0.347 0.000 0.713 159 K HN 0.428 nan 8.250 nan 0.000 0.439 160 A N 1.790 124.549 122.820 -0.101 0.000 1.940 160 A HA -0.233 4.090 4.320 0.004 0.000 0.219 160 A C 2.054 179.556 177.584 -0.137 0.000 1.176 160 A CA 1.781 53.762 52.037 -0.094 0.000 0.631 160 A CB -0.349 18.608 19.000 -0.071 0.000 0.814 160 A HN 0.245 nan 8.150 nan 0.000 0.446 161 K N -2.308 117.973 120.400 -0.199 0.000 2.062 161 K HA -0.027 4.296 4.320 0.004 0.000 0.205 161 K C 0.995 177.233 176.600 -0.605 0.000 1.051 161 K CA 1.533 57.538 56.287 -0.470 0.000 0.941 161 K CB -0.104 31.977 32.500 -0.699 0.000 0.719 161 K HN 0.443 nan 8.250 nan 0.000 0.440 162 F N -0.261 119.631 119.950 -0.096 0.000 2.711 162 F HA 0.203 4.732 4.527 0.003 0.000 0.296 162 F C 0.180 175.904 175.800 -0.126 0.000 1.096 162 F CA -0.770 57.161 58.000 -0.115 0.000 1.280 162 F CB 0.051 38.986 39.000 -0.108 0.000 1.060 162 F HN -0.105 nan 8.300 nan 0.000 0.608 163 L N 2.039 123.290 121.223 0.047 0.000 2.499 163 L HA 0.100 4.442 4.340 0.004 0.000 0.273 163 L C 0.867 177.704 176.870 -0.056 0.000 1.195 163 L CA 0.008 54.841 54.840 -0.012 0.000 0.882 163 L CB -0.484 41.559 42.059 -0.028 0.000 1.133 163 L HN 0.393 nan 8.230 nan 0.000 0.483 164 N N 1.974 120.610 118.700 -0.106 0.000 2.725 164 N HA -0.247 4.495 4.740 0.004 0.000 0.249 164 N C -1.064 174.353 175.510 -0.154 0.000 1.103 164 N CA 1.438 54.430 53.050 -0.097 0.000 0.707 164 N CB -0.638 37.895 38.487 0.075 0.000 1.043 164 N HN 0.763 nan 8.380 nan 0.000 0.553 165 K N -0.357 119.831 120.400 -0.354 0.000 2.395 165 K HA 0.373 4.695 4.320 0.004 0.000 0.247 165 K C -0.963 175.487 176.600 -0.251 0.000 0.973 165 K CA -0.962 55.217 56.287 -0.179 0.000 0.828 165 K CB 1.014 33.463 32.500 -0.086 0.000 1.272 165 K HN -0.005 nan 8.250 nan 0.000 0.439 166 D N 1.476 121.860 120.400 -0.027 0.000 2.341 166 D HA 0.147 4.790 4.640 0.004 0.000 0.245 166 D C -0.439 175.759 176.300 -0.170 0.000 1.106 166 D CA 0.182 54.152 54.000 -0.051 0.000 0.905 166 D CB 0.837 41.639 40.800 0.003 0.000 1.202 166 D HN 0.254 nan 8.370 nan 0.000 0.426 167 R N 1.887 122.172 120.500 -0.358 0.000 2.532 167 R HA 0.455 4.798 4.340 0.004 0.000 0.297 167 R C -1.594 174.359 176.300 -0.579 0.000 0.984 167 R CA -0.871 54.948 56.100 -0.469 0.000 0.884 167 R CB 0.867 30.799 30.300 -0.614 0.000 1.182 167 R HN 0.290 nan 8.270 nan 0.000 0.442 168 L N 3.164 124.129 121.223 -0.431 0.000 2.289 168 L HA 0.478 4.821 4.340 0.004 0.000 0.285 168 L C -0.917 175.635 176.870 -0.530 0.000 1.049 168 L CA -0.102 54.450 54.840 -0.480 0.000 0.804 168 L CB 1.468 43.214 42.059 -0.522 0.000 1.195 168 L HN 0.662 nan 8.230 nan 0.000 0.428 169 E N 3.297 123.257 120.200 -0.400 0.000 2.129 169 E HA 0.230 4.583 4.350 0.004 0.000 0.268 169 E C -0.431 175.993 176.600 -0.292 0.000 0.900 169 E CA -0.157 56.096 56.400 -0.244 0.000 0.755 169 E CB 0.669 30.397 29.700 0.046 0.000 1.117 169 E HN 0.553 nan 8.360 nan 0.000 0.410 170 Y N 2.304 122.547 120.300 -0.095 0.000 2.314 170 Y HA 0.153 4.705 4.550 0.004 0.000 0.293 170 Y C 1.566 177.445 175.900 -0.035 0.000 1.129 170 Y CA 1.155 59.205 58.100 -0.084 0.000 1.201 170 Y CB -0.397 38.053 38.460 -0.017 0.000 0.999 170 Y HN 0.554 nan 8.280 nan 0.000 0.541 171 G N -1.513 107.381 108.800 0.157 0.000 2.616 171 G HA2 0.203 4.165 3.960 0.004 0.000 0.268 171 G HA3 0.203 4.165 3.960 0.004 0.000 0.268 171 G C -1.078 173.829 174.900 0.012 0.000 1.213 171 G CA -0.559 44.623 45.100 0.136 0.000 0.926 171 G HN 0.093 nan 8.290 nan 0.000 0.523 172 Y N -1.114 119.303 120.300 0.195 0.000 2.357 172 Y HA 0.319 4.871 4.550 0.004 0.000 0.340 172 Y C 0.933 176.910 175.900 0.128 0.000 1.260 172 Y CA 0.185 58.344 58.100 0.099 0.000 1.425 172 Y CB 0.771 39.220 38.460 -0.019 0.000 1.326 172 Y HN 0.133 nan 8.280 nan 0.000 0.580 173 I N 1.797 122.479 120.570 0.185 0.000 2.354 173 I HA 0.200 4.372 4.170 0.004 0.000 0.286 173 I C -0.560 175.647 176.117 0.151 0.000 1.007 173 I CA -0.385 60.978 61.300 0.105 0.000 1.167 173 I CB 0.985 38.913 38.000 -0.121 0.000 1.320 173 I HN 0.487 nan 8.210 nan 0.000 0.458 174 S N 4.601 120.449 115.700 0.247 0.000 2.439 174 S HA 0.415 4.888 4.470 0.004 0.000 0.282 174 S C 0.334 175.096 174.600 0.269 0.000 1.170 174 S CA -0.609 57.769 58.200 0.296 0.000 1.054 174 S CB 0.773 64.201 63.200 0.379 0.000 0.956 174 S HN 0.780 nan 8.310 nan 0.000 0.490 175 T N 0.001 114.711 114.554 0.260 0.000 2.883 175 T HA 0.779 5.131 4.350 0.004 0.000 0.284 175 T C -0.244 174.709 174.700 0.422 0.000 1.041 175 T CA -0.841 61.432 62.100 0.288 0.000 1.007 175 T CB 1.795 70.777 68.868 0.190 0.000 1.220 175 T HN 0.387 nan 8.240 nan 0.000 0.552 176 S N -1.003 114.992 115.700 0.493 0.000 2.599 176 S HA 0.519 4.991 4.470 0.004 0.000 0.287 176 S C 0.849 175.712 174.600 0.439 0.000 1.105 176 S CA -0.987 57.476 58.200 0.438 0.000 0.899 176 S CB 1.089 64.566 63.200 0.461 0.000 1.100 176 S HN 0.709 nan 8.310 nan 0.000 0.482 177 L N 1.906 123.346 121.223 0.362 0.000 2.362 177 L HA 0.120 4.462 4.340 0.004 0.000 0.219 177 L C 0.602 177.719 176.870 0.412 0.000 1.134 177 L CA 0.950 56.015 54.840 0.375 0.000 0.807 177 L CB -0.256 41.932 42.059 0.215 0.000 0.927 177 L HN 0.513 nan 8.230 nan 0.000 0.447 178 M N -1.977 117.766 119.600 0.238 0.000 2.704 178 M HA 0.217 4.699 4.480 0.004 0.000 0.284 178 M C -0.547 175.580 176.300 -0.289 0.000 1.275 178 M CA -0.694 54.521 55.300 -0.142 0.000 0.811 178 M CB 1.707 34.260 32.600 -0.079 0.000 1.741 178 M HN -0.298 nan 8.290 nan 0.000 0.458 179 N N 1.823 120.134 118.700 -0.647 0.000 3.050 179 N HA 0.270 5.012 4.740 0.004 0.000 0.289 179 N C -0.928 174.531 175.510 -0.084 0.000 1.209 179 N CA -0.327 52.542 53.050 -0.301 0.000 1.154 179 N CB -0.317 37.932 38.487 -0.397 0.000 1.444 179 N HN 0.507 nan 8.380 nan 0.000 0.529 180 V N 0.292 120.212 119.914 0.009 0.000 3.319 180 V HA 0.177 4.299 4.120 0.004 0.000 0.303 180 V C 1.637 177.695 176.094 -0.060 0.000 1.094 180 V CA 0.147 62.419 62.300 -0.047 0.000 1.106 180 V CB 0.546 32.320 31.823 -0.080 0.000 1.099 180 V HN 0.495 nan 8.190 nan 0.000 0.476 181 S N -0.381 115.272 115.700 -0.079 0.000 2.400 181 S HA -0.307 4.165 4.470 0.004 0.000 0.232 181 S C 1.801 176.348 174.600 -0.089 0.000 1.025 181 S CA 1.772 59.932 58.200 -0.065 0.000 0.993 181 S CB -0.822 62.343 63.200 -0.059 0.000 0.808 181 S HN 0.988 nan 8.310 nan 0.000 0.478 182 Q N -0.213 119.470 119.800 -0.194 0.000 2.152 182 Q HA -0.168 4.175 4.340 0.004 0.000 0.206 182 Q C 1.242 177.140 176.000 -0.169 0.000 0.985 182 Q CA 1.776 57.412 55.803 -0.279 0.000 0.863 182 Q CB -0.181 28.229 28.738 -0.546 0.000 0.904 182 Q HN 0.664 nan 8.270 nan 0.000 0.422 183 F N -0.928 119.018 119.950 -0.007 0.000 2.559 183 F HA 0.334 4.864 4.527 0.004 0.000 0.286 183 F C 2.188 177.973 175.800 -0.025 0.000 1.108 183 F CA 0.283 58.277 58.000 -0.010 0.000 1.436 183 F CB -0.740 38.264 39.000 0.005 0.000 1.130 183 F HN 0.113 nan 8.300 nan 0.000 0.584 184 A N 0.189 123.094 122.820 0.142 0.000 2.015 184 A HA 0.032 4.354 4.320 0.004 0.000 0.219 184 A C 2.434 180.039 177.584 0.035 0.000 1.163 184 A CA 1.613 53.687 52.037 0.062 0.000 0.646 184 A CB -1.391 17.617 19.000 0.014 0.000 0.806 184 A HN 0.353 nan 8.150 nan 0.000 0.448 185 G N -0.825 107.997 108.800 0.037 0.000 2.813 185 G HA2 0.098 4.061 3.960 0.004 0.000 0.209 185 G HA3 0.098 4.061 3.960 0.004 0.000 0.209 185 G C 0.875 175.790 174.900 0.026 0.000 1.150 185 G CA -0.352 44.761 45.100 0.022 0.000 0.785 185 G HN 0.494 nan 8.290 nan 0.000 0.535 186 R N 0.249 120.774 120.500 0.041 0.000 2.560 186 R HA 0.227 4.570 4.340 0.004 0.000 0.270 186 R C -1.352 174.949 176.300 0.002 0.000 1.074 186 R CA -1.530 54.589 56.100 0.031 0.000 1.140 186 R CB 0.954 31.284 30.300 0.049 0.000 1.073 186 R HN -0.027 nan 8.270 nan 0.000 0.527 187 P HA -0.016 nan 4.420 nan 0.000 0.229 187 P C -0.041 177.233 177.300 -0.044 0.000 1.160 187 P CA 1.196 64.287 63.100 -0.015 0.000 0.777 187 P CB 0.422 32.127 31.700 0.008 0.000 0.814 188 I N 0.903 121.430 120.570 -0.071 0.000 2.418 188 I HA 0.300 4.473 4.170 0.004 0.000 0.287 188 I C -0.144 175.861 176.117 -0.186 0.000 1.008 188 I CA -1.009 60.213 61.300 -0.130 0.000 1.104 188 I CB 2.066 39.970 38.000 -0.161 0.000 1.264 188 I HN -0.287 nan 8.210 nan 0.000 0.438 189 I N 4.991 125.457 120.570 -0.174 0.000 2.378 189 I HA 0.376 4.549 4.170 0.004 0.000 0.291 189 I C 0.078 176.032 176.117 -0.272 0.000 0.992 189 I CA -0.276 60.915 61.300 -0.183 0.000 1.154 189 I CB 1.671 39.626 38.000 -0.075 0.000 1.315 189 I HN 0.494 nan 8.210 nan 0.000 0.448 190 T N 6.569 120.878 114.554 -0.408 0.000 2.823 190 T HA 0.423 4.775 4.350 0.004 0.000 0.279 190 T C -0.003 174.302 174.700 -0.659 0.000 0.998 190 T CA -0.835 60.887 62.100 -0.629 0.000 0.994 190 T CB 1.577 69.850 68.868 -0.991 0.000 0.960 190 T HN 0.348 nan 8.240 nan 0.000 0.448 191 K N 2.728 122.729 120.400 -0.665 0.000 2.367 191 K HA 0.424 4.747 4.320 0.004 0.000 0.263 191 K C -1.167 175.024 176.600 -0.683 0.000 1.000 191 K CA -0.533 55.330 56.287 -0.707 0.000 0.891 191 K CB 1.005 33.197 32.500 -0.513 0.000 1.117 191 K HN 0.398 nan 8.250 nan 0.000 0.443 192 F N 2.203 121.878 119.950 -0.458 0.000 2.410 192 F HA 0.265 4.795 4.527 0.005 0.000 0.349 192 F C 0.659 176.244 175.800 -0.358 0.000 1.117 192 F CA -0.665 57.120 58.000 -0.360 0.000 1.104 192 F CB 1.121 39.935 39.000 -0.309 0.000 1.122 192 F HN 0.138 nan 8.300 nan 0.000 0.483 193 K N 3.267 123.549 120.400 -0.196 0.000 2.267 193 K HA 0.483 4.806 4.320 0.004 0.000 0.282 193 K C -1.089 175.436 176.600 -0.125 0.000 1.078 193 K CA -0.391 55.595 56.287 -0.501 0.000 0.903 193 K CB 1.181 33.118 32.500 -0.938 0.000 1.111 193 K HN 0.329 nan 8.250 nan 0.000 0.475 194 V N 3.110 123.087 119.914 0.106 0.000 2.357 194 V HA 0.317 4.439 4.120 0.004 0.000 0.284 194 V C 0.169 176.469 176.094 0.344 0.000 1.018 194 V CA -1.024 61.396 62.300 0.200 0.000 0.841 194 V CB 1.274 33.178 31.823 0.135 0.000 0.991 194 V HN 0.859 nan 8.190 nan 0.000 0.437 195 A N 4.496 127.486 122.820 0.283 0.000 2.407 195 A HA 0.389 4.711 4.320 0.004 0.000 0.248 195 A C 0.463 178.117 177.584 0.117 0.000 1.082 195 A CA -0.249 51.901 52.037 0.188 0.000 0.785 195 A CB 0.167 19.252 19.000 0.141 0.000 1.020 195 A HN 0.891 nan 8.150 nan 0.000 0.489 196 K N 0.708 121.142 120.400 0.058 0.000 2.550 196 K HA 0.191 4.514 4.320 0.004 0.000 0.280 196 K C 1.181 177.827 176.600 0.076 0.000 0.987 196 K CA 1.340 57.669 56.287 0.071 0.000 1.048 196 K CB -0.237 32.281 32.500 0.030 0.000 0.879 196 K HN 1.752 nan 8.250 nan 0.000 0.491 197 G N 2.125 110.981 108.800 0.093 0.000 2.176 197 G HA2 -0.254 3.709 3.960 0.004 0.000 0.253 197 G HA3 -0.254 3.709 3.960 0.004 0.000 0.253 197 G C -0.068 174.880 174.900 0.081 0.000 0.979 197 G CA 0.293 45.440 45.100 0.079 0.000 0.641 197 G HN 0.643 nan 8.290 nan 0.000 0.530 198 S N 0.580 116.336 115.700 0.095 0.000 2.592 198 S HA 0.440 4.912 4.470 0.004 0.000 0.271 198 S C 0.576 175.230 174.600 0.091 0.000 1.326 198 S CA -0.312 57.936 58.200 0.079 0.000 1.024 198 S CB 0.976 64.225 63.200 0.082 0.000 0.921 198 S HN 0.426 nan 8.310 nan 0.000 0.527 199 K N 1.815 122.248 120.400 0.056 0.000 2.412 199 K HA 0.433 4.755 4.320 0.004 0.000 0.284 199 K C -0.369 176.293 176.600 0.104 0.000 1.046 199 K CA 0.049 56.388 56.287 0.085 0.000 0.999 199 K CB 0.314 32.801 32.500 -0.021 0.000 0.941 199 K HN 0.621 nan 8.250 nan 0.000 0.474 200 A N 2.186 125.146 122.820 0.234 0.000 2.530 200 A HA 0.551 4.874 4.320 0.004 0.000 0.297 200 A C -0.757 177.000 177.584 0.288 0.000 1.059 200 A CA -0.649 51.551 52.037 0.272 0.000 0.782 200 A CB 1.470 20.615 19.000 0.242 0.000 1.301 200 A HN 0.686 nan 8.150 nan 0.000 0.394 201 G N 0.452 109.433 108.800 0.300 0.000 2.544 201 G HA2 0.527 4.490 3.960 0.004 0.000 0.313 201 G HA3 0.527 4.490 3.960 0.004 0.000 0.313 201 G C -1.121 173.995 174.900 0.360 0.000 1.316 201 G CA -0.488 44.733 45.100 0.202 0.000 0.944 201 G HN 0.968 nan 8.290 nan 0.000 0.489 202 Y N 4.496 125.042 120.300 0.410 0.000 2.539 202 Y HA 0.341 4.893 4.550 0.004 0.000 0.352 202 Y C 1.405 177.462 175.900 0.261 0.000 1.004 202 Y CA -0.758 57.529 58.100 0.311 0.000 1.278 202 Y CB 0.641 39.253 38.460 0.253 0.000 1.136 202 Y HN 0.518 nan 8.280 nan 0.000 0.528 203 I N 0.223 120.701 120.570 -0.153 0.000 3.956 203 I HA 0.141 4.314 4.170 0.004 0.000 0.333 203 I C 0.941 176.889 176.117 -0.282 0.000 1.302 203 I CA 0.098 61.331 61.300 -0.111 0.000 1.122 203 I CB 0.199 38.183 38.000 -0.026 0.000 1.013 203 I HN 0.330 nan 8.210 nan 0.000 0.405 204 D N 3.307 123.391 120.400 -0.527 0.000 2.133 204 D HA -0.127 4.516 4.640 0.004 0.000 0.195 204 D C -0.374 175.733 176.300 -0.322 0.000 0.997 204 D CA 1.731 55.494 54.000 -0.395 0.000 0.840 204 D CB -1.477 39.068 40.800 -0.425 0.000 0.947 204 D HN 0.365 nan 8.370 nan 0.000 0.452 205 P HA -0.014 nan 4.420 nan 0.000 0.225 205 P C 1.440 178.449 177.300 -0.486 0.000 1.148 205 P CA 0.705 63.488 63.100 -0.528 0.000 0.779 205 P CB 0.044 31.114 31.700 -1.049 0.000 0.780 206 I N -2.485 117.857 120.570 -0.380 0.000 2.480 206 I HA -0.011 4.161 4.170 0.004 0.000 0.251 206 I C 0.946 176.985 176.117 -0.130 0.000 1.124 206 I CA 0.739 61.940 61.300 -0.166 0.000 1.444 206 I CB 0.095 38.074 38.000 -0.036 0.000 1.098 206 I HN -0.111 nan 8.210 nan 0.000 0.428 207 S N -0.269 115.337 115.700 -0.157 0.000 2.668 207 S HA 0.575 5.047 4.470 0.004 0.000 0.277 207 S C 0.453 174.906 174.600 -0.245 0.000 1.170 207 S CA -0.341 57.755 58.200 -0.174 0.000 0.994 207 S CB 1.637 64.812 63.200 -0.041 0.000 1.051 207 S HN 0.182 nan 8.310 nan 0.000 0.484 208 A N 3.844 126.422 122.820 -0.403 0.000 2.125 208 A HA 0.109 4.432 4.320 0.004 0.000 0.219 208 A C 0.997 178.383 177.584 -0.331 0.000 1.156 208 A CA 1.240 53.040 52.037 -0.394 0.000 0.671 208 A CB -0.683 18.042 19.000 -0.457 0.000 0.794 208 A HN 0.792 nan 8.150 nan 0.000 0.459 209 F N 0.138 120.056 119.950 -0.053 0.000 2.710 209 F HA 0.344 4.873 4.527 0.004 0.000 0.298 209 F C 1.641 177.409 175.800 -0.054 0.000 1.137 209 F CA -0.484 57.485 58.000 -0.051 0.000 1.444 209 F CB -0.895 38.077 39.000 -0.046 0.000 1.111 209 F HN 0.177 nan 8.300 nan 0.000 0.580 210 A N 0.738 123.597 122.820 0.065 0.000 2.466 210 A HA 0.454 4.777 4.320 0.004 0.000 0.238 210 A C 1.163 178.738 177.584 -0.015 0.000 1.074 210 A CA 0.228 52.278 52.037 0.022 0.000 0.774 210 A CB -0.456 18.517 19.000 -0.046 0.000 1.015 210 A HN 0.330 nan 8.150 nan 0.000 0.498 211 G N -0.225 108.566 108.800 -0.016 0.000 2.634 211 G HA2 0.398 4.361 3.960 0.004 0.000 0.255 211 G HA3 0.398 4.361 3.960 0.004 0.000 0.255 211 G C 0.171 175.023 174.900 -0.079 0.000 1.205 211 G CA -0.385 44.675 45.100 -0.066 0.000 0.884 211 G HN 0.944 nan 8.290 nan 0.000 0.549 212 Q N -0.292 119.450 119.800 -0.098 0.000 2.255 212 Q HA 0.157 4.500 4.340 0.004 0.000 0.280 212 Q C 0.522 176.511 176.000 -0.018 0.000 1.068 212 Q CA -0.057 55.706 55.803 -0.066 0.000 0.911 212 Q CB -0.106 28.588 28.738 -0.074 0.000 1.157 212 Q HN 0.490 nan 8.270 nan 0.000 0.380 213 L N 2.914 124.137 121.223 0.000 0.000 3.737 213 L HA -0.266 4.076 4.340 0.004 0.000 0.418 213 L C 0.108 177.036 176.870 0.096 0.000 1.216 213 L CA 0.500 55.403 54.840 0.105 0.000 0.915 213 L CB -1.532 40.629 42.059 0.170 0.000 1.834 213 L HN 0.717 nan 8.230 nan 0.000 0.943 214 E N 1.367 121.543 120.200 -0.039 0.000 2.366 214 E HA 0.219 4.571 4.350 0.004 0.000 0.266 214 E C 0.137 176.790 176.600 0.090 0.000 1.015 214 E CA -0.214 56.219 56.400 0.055 0.000 0.906 214 E CB 0.560 30.277 29.700 0.028 0.000 0.979 214 E HN 0.142 nan 8.360 nan 0.000 0.443 215 M N 5.565 125.300 119.600 0.225 0.000 2.114 215 M HA 0.247 4.729 4.480 0.004 0.000 0.332 215 M C -0.847 175.588 176.300 0.226 0.000 1.014 215 M CA -1.012 54.450 55.300 0.270 0.000 0.956 215 M CB 0.942 33.745 32.600 0.337 0.000 1.551 215 M HN 0.525 nan 8.290 nan 0.000 0.427 216 L N 5.232 126.589 121.223 0.223 0.000 2.312 216 L HA 0.582 4.925 4.340 0.004 0.000 0.281 216 L C -1.117 175.931 176.870 0.297 0.000 1.070 216 L CA -0.021 54.956 54.840 0.228 0.000 0.805 216 L CB 0.716 42.872 42.059 0.162 0.000 1.174 216 L HN 0.621 nan 8.230 nan 0.000 0.434 217 L N 6.480 127.784 121.223 0.134 0.000 2.334 217 L HA 0.625 4.968 4.340 0.004 0.000 0.273 217 L C -2.112 174.581 176.870 -0.296 0.000 1.013 217 L CA -2.061 52.718 54.840 -0.101 0.000 0.816 217 L CB 1.778 43.736 42.059 -0.169 0.000 1.278 217 L HN 0.504 nan 8.230 nan 0.000 0.431 218 P HA 0.065 nan 4.420 nan 0.000 0.270 218 P C -0.979 176.123 177.300 -0.330 0.000 1.223 218 P CA -0.416 62.204 63.100 -0.800 0.000 0.785 218 P CB 0.501 31.668 31.700 -0.889 0.000 0.923 219 R N 1.122 121.361 120.500 -0.435 0.000 2.726 219 R HA 0.128 4.470 4.340 0.004 0.000 0.272 219 R C 0.508 176.728 176.300 -0.135 0.000 1.097 219 R CA -0.316 55.504 56.100 -0.466 0.000 1.198 219 R CB -0.324 29.432 30.300 -0.906 0.000 1.114 219 R HN 0.591 nan 8.270 nan 0.000 0.550 220 H N -1.082 117.889 119.070 -0.164 0.000 2.791 220 H HA -0.128 4.431 4.556 0.004 0.000 0.302 220 H C -1.027 174.233 175.328 -0.113 0.000 1.198 220 H CA 0.918 56.910 56.048 -0.095 0.000 1.145 220 H CB -0.789 28.946 29.762 -0.045 0.000 1.385 220 H HN 0.666 nan 8.280 nan 0.000 0.409 221 S N 0.260 115.907 115.700 -0.088 0.000 2.585 221 S HA 0.364 4.837 4.470 0.004 0.000 0.277 221 S C 0.499 175.053 174.600 -0.077 0.000 1.241 221 S CA -0.365 57.795 58.200 -0.066 0.000 1.041 221 S CB 2.019 65.175 63.200 -0.072 0.000 0.987 221 S HN 0.307 nan 8.310 nan 0.000 0.512 222 T N 3.256 117.782 114.554 -0.047 0.000 2.823 222 T HA 0.584 4.937 4.350 0.004 0.000 0.279 222 T C -1.013 173.713 174.700 0.043 0.000 0.998 222 T CA -0.396 61.650 62.100 -0.090 0.000 0.994 222 T CB 0.356 69.179 68.868 -0.075 0.000 0.960 222 T HN 0.560 nan 8.240 nan 0.000 0.448 223 Y N -0.080 120.230 120.300 0.017 0.000 2.545 223 Y HA 0.635 5.187 4.550 0.004 0.000 0.348 223 Y C -0.471 175.498 175.900 0.115 0.000 1.002 223 Y CA -1.397 56.753 58.100 0.084 0.000 1.039 223 Y CB 1.199 39.749 38.460 0.150 0.000 1.271 223 Y HN 0.590 nan 8.280 nan 0.000 0.467 224 H N 3.414 122.602 119.070 0.196 0.000 2.476 224 H HA 0.449 5.007 4.556 0.004 0.000 0.328 224 H C -1.052 174.372 175.328 0.159 0.000 1.073 224 H CA -0.712 55.400 56.048 0.107 0.000 1.229 224 H CB 1.255 31.054 29.762 0.061 0.000 1.432 224 H HN 0.835 nan 8.280 nan 0.000 0.477 225 I N 5.918 126.349 120.570 -0.232 0.000 2.347 225 I HA -0.083 4.090 4.170 0.004 0.000 0.294 225 I C 0.786 176.820 176.117 -0.138 0.000 1.090 225 I CA -0.126 61.117 61.300 -0.094 0.000 1.314 225 I CB 0.630 38.610 38.000 -0.034 0.000 1.423 225 I HN 0.622 nan 8.210 nan 0.000 0.503 226 D N 3.913 124.325 120.400 0.020 0.000 2.183 226 D HA -0.019 4.624 4.640 0.004 0.000 0.205 226 D C 0.283 176.603 176.300 0.032 0.000 0.962 226 D CA 1.214 55.264 54.000 0.083 0.000 0.849 226 D CB 0.245 41.092 40.800 0.079 0.000 0.978 226 D HN 0.538 nan 8.370 nan 0.000 0.488 227 D N -1.171 119.231 120.400 0.002 0.000 2.736 227 D HA 0.388 5.030 4.640 0.004 0.000 0.223 227 D C -1.487 174.822 176.300 0.015 0.000 1.231 227 D CA -0.477 53.529 54.000 0.010 0.000 0.818 227 D CB 1.833 42.637 40.800 0.005 0.000 1.587 227 D HN -0.275 nan 8.370 nan 0.000 0.463 228 M N 2.765 122.402 119.600 0.061 0.000 2.224 228 M HA 0.458 4.940 4.480 0.004 0.000 0.281 228 M C -0.813 175.644 176.300 0.261 0.000 1.025 228 M CA -0.690 54.691 55.300 0.135 0.000 0.954 228 M CB 2.406 35.102 32.600 0.159 0.000 1.639 228 M HN 0.416 nan 8.290 nan 0.000 0.461 229 R N 2.459 123.077 120.500 0.198 0.000 2.836 229 R HA 0.860 5.203 4.340 0.004 0.000 0.269 229 R C -1.677 174.548 176.300 -0.125 0.000 1.010 229 R CA -1.028 55.165 56.100 0.155 0.000 0.930 229 R CB 1.596 31.935 30.300 0.065 0.000 1.218 229 R HN 0.622 nan 8.270 nan 0.000 0.473 230 L N 1.894 122.944 121.223 -0.289 0.000 2.395 230 L HA 0.282 4.625 4.340 0.004 0.000 0.269 230 L C 0.699 177.465 176.870 -0.173 0.000 1.133 230 L CA -0.677 53.940 54.840 -0.373 0.000 0.812 230 L CB 1.577 43.389 42.059 -0.411 0.000 1.125 230 L HN 0.932 nan 8.230 nan 0.000 0.452 231 S N 0.492 116.102 115.700 -0.150 0.000 2.596 231 S HA 0.077 4.549 4.470 0.004 0.000 0.260 231 S C 1.122 175.677 174.600 -0.075 0.000 1.336 231 S CA -0.340 57.806 58.200 -0.090 0.000 0.993 231 S CB 1.122 64.276 63.200 -0.077 0.000 0.923 231 S HN 0.638 nan 8.310 nan 0.000 0.567 232 S N 1.052 116.722 115.700 -0.050 0.000 2.399 232 S HA -0.125 4.347 4.470 0.004 0.000 0.231 232 S C 1.290 175.868 174.600 -0.037 0.000 1.022 232 S CA 1.145 59.322 58.200 -0.037 0.000 0.983 232 S CB -0.677 62.508 63.200 -0.025 0.000 0.803 232 S HN 0.950 nan 8.310 nan 0.000 0.480 233 D N 0.404 120.780 120.400 -0.040 0.000 2.339 233 D HA 0.213 4.855 4.640 0.004 0.000 0.217 233 D C 1.296 177.569 176.300 -0.045 0.000 1.050 233 D CA 0.679 54.658 54.000 -0.035 0.000 0.856 233 D CB -0.621 40.162 40.800 -0.028 0.000 0.922 233 D HN 0.440 nan 8.370 nan 0.000 0.518 234 G N 0.904 109.664 108.800 -0.068 0.000 2.143 234 G HA2 -0.341 3.621 3.960 0.004 0.000 0.249 234 G HA3 -0.341 3.621 3.960 0.004 0.000 0.249 234 G C 0.938 175.786 174.900 -0.087 0.000 0.981 234 G CA 0.454 45.500 45.100 -0.090 0.000 0.665 234 G HN 0.456 nan 8.290 nan 0.000 0.528 235 K N -0.579 119.778 120.400 -0.071 0.000 2.361 235 K HA 0.176 4.499 4.320 0.004 0.000 0.194 235 K C 0.983 177.545 176.600 -0.063 0.000 1.032 235 K CA 0.472 56.727 56.287 -0.053 0.000 1.048 235 K CB 0.421 32.900 32.500 -0.034 0.000 0.842 235 K HN 0.537 nan 8.250 nan 0.000 0.526 236 Q N 0.368 120.113 119.800 -0.092 0.000 2.421 236 Q HA 0.453 4.796 4.340 0.004 0.000 0.280 236 Q C -1.070 174.839 176.000 -0.152 0.000 1.085 236 Q CA -0.635 55.111 55.803 -0.096 0.000 0.807 236 Q CB 2.801 31.495 28.738 -0.073 0.000 1.405 236 Q HN 0.026 nan 8.270 nan 0.000 0.419 237 I N 2.393 122.882 120.570 -0.134 0.000 2.336 237 I HA 0.303 4.476 4.170 0.004 0.000 0.292 237 I C -0.606 175.450 176.117 -0.102 0.000 0.991 237 I CA -0.782 60.433 61.300 -0.141 0.000 1.227 237 I CB 0.986 38.955 38.000 -0.052 0.000 1.366 237 I HN 0.351 nan 8.210 nan 0.000 0.466 238 I N 7.643 128.159 120.570 -0.089 0.000 2.312 238 I HA 0.393 4.566 4.170 0.004 0.000 0.290 238 I C 0.098 176.166 176.117 -0.081 0.000 1.008 238 I CA -0.426 60.822 61.300 -0.087 0.000 1.226 238 I CB 0.892 38.852 38.000 -0.066 0.000 1.371 238 I HN 0.393 nan 8.210 nan 0.000 0.468 239 I N 5.578 126.060 120.570 -0.147 0.000 2.354 239 I HA 0.292 4.464 4.170 0.004 0.000 0.292 239 I C 0.221 176.196 176.117 -0.237 0.000 0.989 239 I CA -0.276 60.926 61.300 -0.163 0.000 1.188 239 I CB 1.757 39.630 38.000 -0.211 0.000 1.342 239 I HN 0.454 nan 8.210 nan 0.000 0.457 240 T N 5.635 120.085 114.554 -0.174 0.000 2.771 240 T HA 0.706 5.058 4.350 0.004 0.000 0.281 240 T C -0.285 174.316 174.700 -0.165 0.000 0.982 240 T CA -0.501 61.477 62.100 -0.204 0.000 0.978 240 T CB 1.466 70.253 68.868 -0.134 0.000 0.930 240 T HN 0.709 nan 8.240 nan 0.000 0.447 241 A N 2.626 125.316 122.820 -0.216 0.000 2.498 241 A HA 0.789 5.111 4.320 0.004 0.000 0.298 241 A C -0.226 177.368 177.584 0.018 0.000 1.075 241 A CA -0.825 51.184 52.037 -0.047 0.000 0.714 241 A CB 1.506 20.490 19.000 -0.026 0.000 1.299 241 A HN 0.618 nan 8.150 nan 0.000 0.407 242 T N 2.473 117.105 114.554 0.130 0.000 2.756 242 T HA 0.424 4.776 4.350 0.004 0.000 0.290 242 T C -0.009 174.807 174.700 0.193 0.000 0.985 242 T CA -0.147 62.013 62.100 0.100 0.000 0.955 242 T CB 0.503 69.423 68.868 0.086 0.000 0.930 242 T HN 0.622 nan 8.240 nan 0.000 0.451 243 M N 4.237 123.926 119.600 0.148 0.000 2.228 243 M HA 0.286 4.769 4.480 0.004 0.000 0.351 243 M C 0.242 176.604 176.300 0.103 0.000 1.233 243 M CA -0.105 55.269 55.300 0.123 0.000 1.129 243 M CB 0.312 32.916 32.600 0.007 0.000 1.604 243 M HN 0.414 nan 8.290 nan 0.000 0.457 244 M N 4.032 123.689 119.600 0.096 0.000 2.596 244 M HA 0.358 4.841 4.480 0.004 0.000 0.364 244 M C 0.640 176.958 176.300 0.030 0.000 1.158 244 M CA 0.228 55.565 55.300 0.062 0.000 0.940 244 M CB -1.191 31.446 32.600 0.062 0.000 1.388 244 M HN 0.865 nan 8.290 nan 0.000 0.522 245 G N 1.309 110.115 108.800 0.009 0.000 2.804 245 G HA2 -0.206 3.756 3.960 0.004 0.000 0.230 245 G HA3 -0.206 3.756 3.960 0.004 0.000 0.230 245 G C -0.402 174.481 174.900 -0.027 0.000 1.386 245 G CA -0.029 45.059 45.100 -0.020 0.000 0.875 245 G HN 0.434 nan 8.290 nan 0.000 0.557 246 T N -1.239 113.290 114.554 -0.041 0.000 2.940 246 T HA 0.723 5.075 4.350 0.004 0.000 0.288 246 T C 1.315 176.017 174.700 0.004 0.000 1.033 246 T CA 0.662 62.745 62.100 -0.029 0.000 1.033 246 T CB 1.460 70.275 68.868 -0.087 0.000 1.079 246 T HN 2.014 nan 8.240 nan 0.000 0.496 247 A N 3.414 126.263 122.820 0.049 0.000 2.251 247 A HA 0.402 4.725 4.320 0.004 0.000 0.209 247 A C 0.676 178.231 177.584 -0.047 0.000 1.187 247 A CA 0.197 52.248 52.037 0.023 0.000 0.823 247 A CB -0.450 18.605 19.000 0.091 0.000 0.846 247 A HN 0.745 nan 8.150 nan 0.000 0.486 248 I N 2.059 122.600 120.570 -0.048 0.000 2.359 248 I HA 0.198 4.370 4.170 0.004 0.000 0.284 248 I C -0.936 175.173 176.117 -0.013 0.000 1.018 248 I CA -0.409 60.860 61.300 -0.052 0.000 1.173 248 I CB 0.991 38.955 38.000 -0.060 0.000 1.326 248 I HN 0.192 nan 8.210 nan 0.000 0.462 249 N N 7.824 126.520 118.700 -0.006 0.000 2.804 249 N HA 0.328 5.070 4.740 0.004 0.000 0.251 249 N C -2.578 172.941 175.510 0.016 0.000 1.250 249 N CA -1.144 51.913 53.050 0.011 0.000 0.820 249 N CB 0.873 39.364 38.487 0.006 0.000 1.156 249 N HN 0.310 nan 8.380 nan 0.000 0.512 250 P HA 0.175 nan 4.420 nan 0.000 0.272 250 P C 0.489 177.804 177.300 0.024 0.000 1.223 250 P CA -0.091 63.025 63.100 0.026 0.000 0.784 250 P CB 1.635 33.358 31.700 0.039 0.000 0.923 251 K N 0.000 120.410 120.400 0.017 0.000 2.780 251 K HA 0.000 4.322 4.320 0.004 0.000 0.191 251 K CA 0.000 56.296 56.287 0.015 0.000 0.838 251 K CB 0.000 32.506 32.500 0.010 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543