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 1twy_1_B DATA FIRST_RESID 29 DATA SEQUENCE EITISGSTSV ARIXDVLAEK YNQQHPETYV AVQGVGSTAG ISLLKKGVAD DATA SEQUENCE IAXTSRYLTE SEAQNTLHTF TLAFDGLAIV VNQANPVTNL TREQLYGIYK DATA SEQUENCE GQITNWKQVG GNDQKIAVVT REASSGTRYS FESLXGLTKX XXXREVSDVA DATA SEQUENCE PTALVVNSNS XXKTLVNHNT QAVGFISIGS VDKSVKAIQF EKADPTSDNI DATA SEQUENCE AKHTYQLSRP FLILHYSDNA DEQTKEFIAF LKSESAKKLI VEYGYIXP 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.600 176.600 -0.001 0.000 1.382 29 E CA 0.000 56.437 56.400 0.062 0.000 0.976 29 E CB 0.000 29.749 29.700 0.081 0.000 0.812 30 I N 3.220 123.746 120.570 -0.073 0.000 2.331 30 I HA 0.315 4.485 4.170 0.000 0.000 0.292 30 I C -0.188 175.842 176.117 -0.144 0.000 0.998 30 I CA -0.329 60.894 61.300 -0.128 0.000 1.267 30 I CB 1.884 39.733 38.000 -0.251 0.000 1.386 30 I HN 0.413 nan 8.210 nan 0.000 0.476 31 T N 7.640 122.148 114.554 -0.077 0.000 2.756 31 T HA 0.496 4.846 4.350 0.000 0.000 0.290 31 T C -0.389 174.277 174.700 -0.057 0.000 0.985 31 T CA -0.247 61.818 62.100 -0.059 0.000 0.955 31 T CB 0.746 69.604 68.868 -0.016 0.000 0.930 31 T HN 0.366 nan 8.240 nan 0.000 0.451 32 I N 3.048 123.572 120.570 -0.076 0.000 2.389 32 I HA 0.558 4.728 4.170 0.000 0.000 0.288 32 I C -0.716 175.368 176.117 -0.054 0.000 0.999 32 I CA -0.148 61.124 61.300 -0.047 0.000 1.129 32 I CB 0.945 38.938 38.000 -0.012 0.000 1.288 32 I HN 0.506 nan 8.210 nan 0.000 0.444 33 S N 4.835 120.502 115.700 -0.054 0.000 2.538 33 S HA 0.986 5.456 4.470 0.000 0.000 0.288 33 S C -0.122 174.430 174.600 -0.080 0.000 1.108 33 S CA -0.252 57.913 58.200 -0.058 0.000 0.971 33 S CB 1.859 65.035 63.200 -0.040 0.000 1.041 33 S HN 1.095 nan 8.310 nan 0.000 0.483 34 G N 1.125 109.870 108.800 -0.091 0.000 2.441 34 G HA2 0.289 4.249 3.960 0.000 0.000 0.222 34 G HA3 0.289 4.249 3.960 0.000 0.000 0.222 34 G C -0.528 174.294 174.900 -0.129 0.000 1.254 34 G CA -0.264 44.766 45.100 -0.115 0.000 0.959 34 G HN 0.898 nan 8.290 nan 0.000 0.474 35 S N 0.382 115.981 115.700 -0.167 0.000 2.642 35 S HA 0.250 4.720 4.470 0.000 0.000 0.308 35 S C 2.092 176.592 174.600 -0.166 0.000 1.255 35 S CA 1.476 59.574 58.200 -0.170 0.000 1.057 35 S CB 0.340 63.388 63.200 -0.252 0.000 0.785 35 S HN 1.799 nan 8.310 nan 0.000 0.500 36 T N 2.712 117.212 114.554 -0.090 0.000 2.915 36 T HA -0.078 4.272 4.350 0.000 0.000 0.269 36 T C 1.850 176.484 174.700 -0.110 0.000 1.071 36 T CA 1.399 63.457 62.100 -0.070 0.000 1.132 36 T CB -0.442 68.427 68.868 0.000 0.000 0.878 36 T HN 0.524 nan 8.240 nan 0.000 0.479 37 S N 1.089 116.696 115.700 -0.155 0.000 2.387 37 S HA 0.015 4.485 4.470 0.000 0.000 0.226 37 S C 2.166 176.448 174.600 -0.531 0.000 1.026 37 S CA 0.921 58.995 58.200 -0.210 0.000 0.972 37 S CB -0.374 62.739 63.200 -0.144 0.000 0.814 37 S HN 0.443 nan 8.310 nan 0.000 0.477 38 V N 1.906 121.383 119.914 -0.728 0.000 2.591 38 V HA -0.016 4.104 4.120 0.000 0.000 0.249 38 V C 2.600 178.453 176.094 -0.401 0.000 1.053 38 V CA 1.299 63.088 62.300 -0.852 0.000 1.068 38 V CB -1.171 30.187 31.823 -0.775 0.000 0.689 38 V HN 0.506 nan 8.190 nan 0.000 0.462 39 A N 0.441 123.103 122.820 -0.263 0.000 2.019 39 A HA -0.251 4.069 4.320 0.000 0.000 0.219 39 A C 2.390 179.912 177.584 -0.103 0.000 1.164 39 A CA 2.003 53.951 52.037 -0.148 0.000 0.644 39 A CB -0.569 18.370 19.000 -0.102 0.000 0.805 39 A HN 0.507 nan 8.150 nan 0.000 0.449 40 R N -0.974 119.470 120.500 -0.093 0.000 2.073 40 R HA -0.080 4.260 4.340 0.000 0.000 0.234 40 R C 1.065 177.350 176.300 -0.025 0.000 1.134 40 R CA 1.257 57.346 56.100 -0.017 0.000 0.952 40 R CB -0.352 29.980 30.300 0.052 0.000 0.850 40 R HN 0.465 nan 8.270 nan 0.000 0.433 44 V N 2.069 121.950 119.914 -0.055 0.000 2.358 44 V HA -0.139 3.981 4.120 0.000 0.000 0.246 44 V C 2.654 178.779 176.094 0.051 0.000 1.047 44 V CA 1.474 63.736 62.300 -0.064 0.000 1.035 44 V CB -0.507 31.130 31.823 -0.310 0.000 0.658 44 V HN 0.160 nan 8.190 nan 0.000 0.452 45 L N 0.143 121.426 121.223 0.099 0.000 2.093 45 L HA -0.107 4.233 4.340 0.000 0.000 0.208 45 L C 2.703 179.798 176.870 0.376 0.000 1.085 45 L CA 1.510 56.535 54.840 0.308 0.000 0.755 45 L CB -0.772 41.454 42.059 0.279 0.000 0.904 45 L HN 0.347 nan 8.230 nan 0.000 0.435 46 A N -0.579 122.375 122.820 0.222 0.000 1.897 46 A HA -0.199 4.121 4.320 0.000 0.000 0.215 46 A C 2.315 179.935 177.584 0.061 0.000 1.181 46 A CA 1.341 53.453 52.037 0.125 0.000 0.620 46 A CB -0.436 18.536 19.000 -0.047 0.000 0.821 46 A HN 0.394 nan 8.150 nan 0.000 0.443 47 E N 0.248 120.481 120.200 0.056 0.000 2.085 47 E HA -0.259 4.091 4.350 0.000 0.000 0.194 47 E C 2.041 178.681 176.600 0.066 0.000 0.994 47 E CA 1.630 58.063 56.400 0.054 0.000 0.801 47 E CB -0.163 29.573 29.700 0.060 0.000 0.743 47 E HN 0.633 nan 8.360 nan 0.000 0.453 48 K N -0.407 120.055 120.400 0.103 0.000 1.991 48 K HA -0.235 4.085 4.320 0.000 0.000 0.212 48 K C 2.293 178.883 176.600 -0.016 0.000 1.049 48 K CA 1.739 58.080 56.287 0.090 0.000 0.932 48 K CB -0.469 32.158 32.500 0.213 0.000 0.717 48 K HN 0.114 nan 8.250 nan 0.000 0.441 49 Y N 2.069 122.222 120.300 -0.246 0.000 2.097 49 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 49 Y C 1.978 177.811 175.900 -0.111 0.000 1.152 49 Y CA 2.124 59.995 58.100 -0.383 0.000 1.136 49 Y CB -0.427 37.756 38.460 -0.462 0.000 0.975 49 Y HN 0.250 nan 8.280 nan 0.000 0.498 50 N N 0.365 119.083 118.700 0.031 0.000 2.132 50 N HA -0.240 4.500 4.740 0.000 0.000 0.191 50 N C 1.805 177.294 175.510 -0.036 0.000 1.015 50 N CA 1.756 54.811 53.050 0.008 0.000 0.864 50 N CB -0.507 38.001 38.487 0.036 0.000 1.006 50 N HN 0.532 nan 8.380 nan 0.000 0.430 51 Q N 0.370 120.141 119.800 -0.048 0.000 2.046 51 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 51 Q C 1.541 177.456 176.000 -0.141 0.000 0.975 51 Q CA 1.309 57.075 55.803 -0.061 0.000 0.836 51 Q CB 0.002 28.722 28.738 -0.030 0.000 0.896 51 Q HN 0.313 nan 8.270 nan 0.000 0.428 52 Q N -1.067 118.586 119.800 -0.244 0.000 2.444 52 Q HA 0.007 4.347 4.340 0.000 0.000 0.206 52 Q C -0.426 175.168 176.000 -0.676 0.000 0.948 52 Q CA 0.662 56.219 55.803 -0.410 0.000 0.946 52 Q CB 0.528 28.998 28.738 -0.446 0.000 1.027 52 Q HN 0.364 nan 8.270 nan 0.000 0.513 53 H N -1.988 116.859 119.070 -0.372 0.000 2.490 53 H HA 0.181 4.737 4.556 0.000 0.000 0.230 53 H C -2.020 173.199 175.328 -0.180 0.000 1.417 53 H CA -1.649 54.195 56.048 -0.341 0.000 1.449 53 H CB 0.987 30.378 29.762 -0.618 0.000 1.649 53 H HN 0.013 nan 8.280 nan 0.000 0.519 54 P HA -0.233 nan 4.420 nan 0.000 0.222 54 P C 1.621 178.936 177.300 0.024 0.000 1.142 54 P CA 1.095 64.193 63.100 -0.002 0.000 0.788 54 P CB 0.436 32.123 31.700 -0.023 0.000 0.767 55 E N -0.910 119.309 120.200 0.032 0.000 2.268 55 E HA -0.082 4.268 4.350 0.000 0.000 0.195 55 E C 0.744 177.374 176.600 0.050 0.000 0.995 55 E CA 1.108 57.530 56.400 0.037 0.000 0.836 55 E CB -0.661 29.064 29.700 0.042 0.000 0.763 55 E HN 0.140 nan 8.360 nan 0.000 0.491 56 T N -1.290 113.306 114.554 0.069 0.000 2.858 56 T HA 0.470 4.820 4.350 0.000 0.000 0.285 56 T C -2.138 172.650 174.700 0.146 0.000 1.052 56 T CA -0.717 61.434 62.100 0.085 0.000 1.009 56 T CB 1.285 70.194 68.868 0.068 0.000 1.241 56 T HN 0.153 nan 8.240 nan 0.000 0.542 57 Y N 0.979 121.262 120.300 -0.029 0.000 2.396 57 Y HA 0.604 5.154 4.550 0.000 0.000 0.332 57 Y C -1.428 174.406 175.900 -0.111 0.000 1.034 57 Y CA -0.880 57.192 58.100 -0.047 0.000 1.057 57 Y CB 1.462 39.897 38.460 -0.041 0.000 1.220 57 Y HN 0.445 nan 8.280 nan 0.000 0.440 58 V N 5.993 125.469 119.914 -0.729 0.000 2.383 58 V HA 0.737 4.857 4.120 0.000 0.000 0.275 58 V C 0.019 175.559 176.094 -0.923 0.000 1.036 58 V CA -0.264 61.570 62.300 -0.778 0.000 0.889 58 V CB 0.809 32.073 31.823 -0.932 0.000 0.985 58 V HN 0.890 nan 8.190 nan 0.000 0.459 59 A N 5.406 127.921 122.820 -0.508 0.000 2.288 59 A HA 0.789 5.110 4.320 0.000 0.000 0.320 59 A C -0.614 176.873 177.584 -0.162 0.000 1.217 59 A CA -0.488 51.399 52.037 -0.249 0.000 0.840 59 A CB 1.183 20.202 19.000 0.032 0.000 1.179 59 A HN 0.639 nan 8.150 nan 0.000 0.504 60 V N 3.343 123.187 119.914 -0.117 0.000 2.398 60 V HA 0.366 4.486 4.120 0.000 0.000 0.286 60 V C -0.156 175.913 176.094 -0.043 0.000 1.026 60 V CA -0.322 61.931 62.300 -0.080 0.000 0.868 60 V CB 1.144 32.923 31.823 -0.073 0.000 0.982 60 V HN 0.945 nan 8.190 nan 0.000 0.443 61 Q N 2.872 122.646 119.800 -0.043 0.000 2.339 61 Q HA 0.523 4.863 4.340 0.000 0.000 0.268 61 Q C 0.259 176.234 176.000 -0.041 0.000 1.027 61 Q CA -0.443 55.343 55.803 -0.029 0.000 0.759 61 Q CB 2.220 30.944 28.738 -0.023 0.000 1.244 61 Q HN 0.935 nan 8.270 nan 0.000 0.464 62 G N 1.245 110.025 108.800 -0.033 0.000 2.457 62 G HA2 0.372 4.333 3.960 0.000 0.000 0.316 62 G HA3 0.372 4.333 3.960 0.000 0.000 0.316 62 G C 0.589 175.476 174.900 -0.023 0.000 1.030 62 G CA -0.383 44.693 45.100 -0.040 0.000 1.073 62 G HN 0.534 nan 8.290 nan 0.000 0.430 63 V N 0.191 120.084 119.914 -0.034 0.000 3.398 63 V HA 0.706 4.827 4.120 0.000 0.000 0.298 63 V C 0.829 176.904 176.094 -0.031 0.000 1.496 63 V CA 0.101 62.389 62.300 -0.021 0.000 1.044 63 V CB -0.443 31.365 31.823 -0.025 0.000 0.880 63 V HN 1.724 nan 8.190 nan 0.000 0.443 64 G N 0.498 109.265 108.800 -0.055 0.000 2.712 64 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 64 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 64 G C 0.155 174.950 174.900 -0.175 0.000 1.181 64 G CA -0.077 44.952 45.100 -0.117 0.000 0.762 64 G HN 0.360 nan 8.290 nan 0.000 0.641 65 S N 0.335 115.893 115.700 -0.237 0.000 2.359 65 S HA -0.161 4.310 4.470 0.000 0.000 0.224 65 S C 2.704 177.191 174.600 -0.188 0.000 1.035 65 S CA 2.523 60.599 58.200 -0.207 0.000 1.018 65 S CB -0.393 62.680 63.200 -0.212 0.000 0.876 65 S HN 0.972 nan 8.310 nan 0.000 0.448 66 T N 2.352 116.762 114.554 -0.240 0.000 2.674 66 T HA -0.076 4.274 4.350 0.000 0.000 0.265 66 T C 2.142 176.774 174.700 -0.113 0.000 1.039 66 T CA 1.342 63.339 62.100 -0.171 0.000 1.150 66 T CB -0.575 68.174 68.868 -0.197 0.000 0.864 66 T HN 0.471 nan 8.240 nan 0.000 0.427 67 A N 1.311 124.063 122.820 -0.114 0.000 1.933 67 A HA 0.125 4.445 4.320 0.000 0.000 0.218 67 A C 2.624 180.171 177.584 -0.062 0.000 1.175 67 A CA 1.834 53.830 52.037 -0.069 0.000 0.628 67 A CB -1.319 17.648 19.000 -0.055 0.000 0.814 67 A HN 0.521 nan 8.150 nan 0.000 0.444 68 G N -0.042 108.710 108.800 -0.081 0.000 2.408 68 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 68 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 68 G C 1.494 176.356 174.900 -0.063 0.000 1.150 68 G CA 1.083 46.139 45.100 -0.073 0.000 0.776 68 G HN 0.475 nan 8.290 nan 0.000 0.542 69 I N 0.680 121.206 120.570 -0.072 0.000 2.226 69 I HA -0.162 4.008 4.170 0.000 0.000 0.245 69 I C 2.994 179.094 176.117 -0.027 0.000 1.100 69 I CA 1.311 62.575 61.300 -0.059 0.000 1.374 69 I CB -0.146 37.816 38.000 -0.064 0.000 1.057 69 I HN 0.241 nan 8.210 nan 0.000 0.413 70 S N 0.721 116.406 115.700 -0.025 0.000 2.368 70 S HA -0.077 4.393 4.470 0.000 0.000 0.224 70 S C 2.039 176.644 174.600 0.010 0.000 1.029 70 S CA 1.148 59.345 58.200 -0.004 0.000 0.988 70 S CB -0.250 62.943 63.200 -0.012 0.000 0.838 70 S HN 0.319 nan 8.310 nan 0.000 0.462 71 L N 0.864 122.087 121.223 0.000 0.000 2.093 71 L HA -0.043 4.297 4.340 0.000 0.000 0.208 71 L C 2.430 179.319 176.870 0.033 0.000 1.085 71 L CA 0.635 55.482 54.840 0.011 0.000 0.755 71 L CB -0.538 41.520 42.059 -0.001 0.000 0.904 71 L HN 0.337 nan 8.230 nan 0.000 0.435 72 L N 0.216 121.457 121.223 0.029 0.000 2.017 72 L HA -0.209 4.131 4.340 0.000 0.000 0.208 72 L C 2.470 179.439 176.870 0.164 0.000 1.073 72 L CA 1.875 56.756 54.840 0.068 0.000 0.745 72 L CB -0.517 41.534 42.059 -0.013 0.000 0.894 72 L HN 0.097 nan 8.230 nan 0.000 0.432 73 K N -0.597 119.884 120.400 0.135 0.000 2.211 73 K HA -0.126 4.194 4.320 0.000 0.000 0.203 73 K C 1.742 178.411 176.600 0.115 0.000 1.050 73 K CA 1.204 57.605 56.287 0.190 0.000 0.945 73 K CB -0.035 32.540 32.500 0.125 0.000 0.732 73 K HN 0.328 nan 8.250 nan 0.000 0.451 74 K N -0.424 120.021 120.400 0.075 0.000 2.404 74 K HA 0.054 4.374 4.320 0.000 0.000 0.194 74 K C 0.702 177.327 176.600 0.042 0.000 1.023 74 K CA 0.418 56.731 56.287 0.044 0.000 1.094 74 K CB 0.732 33.249 32.500 0.029 0.000 0.841 74 K HN 0.286 nan 8.250 nan 0.000 0.523 75 G N 0.746 109.586 108.800 0.066 0.000 2.143 75 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 75 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 75 G C 0.696 175.623 174.900 0.045 0.000 0.991 75 G CA 0.331 45.465 45.100 0.058 0.000 0.689 75 G HN 0.161 nan 8.290 nan 0.000 0.522 76 V N -0.542 119.396 119.914 0.041 0.000 2.725 76 V HA 0.545 4.665 4.120 0.000 0.000 0.247 76 V C 1.646 177.756 176.094 0.026 0.000 1.058 76 V CA 1.890 64.206 62.300 0.027 0.000 1.080 76 V CB 0.142 31.976 31.823 0.019 0.000 0.713 76 V HN 1.268 nan 8.190 nan 0.000 0.465 77 A N -0.434 122.406 122.820 0.033 0.000 2.356 77 A HA 0.534 4.854 4.320 0.000 0.000 0.323 77 A C 0.293 177.908 177.584 0.050 0.000 1.119 77 A CA -0.427 51.625 52.037 0.025 0.000 0.790 77 A CB 1.075 20.079 19.000 0.007 0.000 1.273 77 A HN 0.172 nan 8.150 nan 0.000 0.452 78 D N 0.255 120.681 120.400 0.043 0.000 2.240 78 D HA 0.152 4.792 4.640 0.000 0.000 0.206 78 D C 0.110 176.460 176.300 0.084 0.000 0.963 78 D CA 1.487 55.532 54.000 0.074 0.000 0.863 78 D CB 0.315 41.144 40.800 0.048 0.000 0.973 78 D HN 0.517 nan 8.370 nan 0.000 0.501 79 I N 0.259 120.851 120.570 0.037 0.000 2.656 79 I HA 0.434 4.604 4.170 0.000 0.000 0.292 79 I C -0.473 175.630 176.117 -0.023 0.000 1.144 79 I CA -0.949 60.363 61.300 0.020 0.000 1.038 79 I CB 2.385 40.396 38.000 0.018 0.000 1.244 79 I HN -0.220 nan 8.210 nan 0.000 0.420 83 S N -0.245 115.360 115.700 -0.160 0.000 2.809 83 S HA 0.536 5.006 4.470 0.000 0.000 0.248 83 S C 0.168 174.744 174.600 -0.040 0.000 1.071 83 S CA -0.641 57.528 58.200 -0.051 0.000 1.059 83 S CB -0.428 62.749 63.200 -0.037 0.000 0.923 83 S HN 1.124 nan 8.310 nan 0.000 0.516 84 R N -1.026 119.391 120.500 -0.138 0.000 2.690 84 R HA 0.514 4.854 4.340 0.000 0.000 0.269 84 R C -1.825 174.312 176.300 -0.272 0.000 1.037 84 R CA -0.918 55.085 56.100 -0.162 0.000 0.877 84 R CB 0.294 30.564 30.300 -0.049 0.000 1.255 84 R HN 0.085 nan 8.270 nan 0.000 0.467 85 Y N 0.916 121.224 120.300 0.014 0.000 2.379 85 Y HA 0.222 4.772 4.550 0.000 0.000 0.337 85 Y C 0.646 176.533 175.900 -0.022 0.000 1.238 85 Y CA -0.318 57.780 58.100 -0.004 0.000 1.405 85 Y CB 0.433 38.894 38.460 0.002 0.000 1.310 85 Y HN 0.325 nan 8.280 nan 0.000 0.569 86 L N 2.190 123.497 121.223 0.139 0.000 2.453 86 L HA 0.126 4.466 4.340 0.000 0.000 0.272 86 L C 0.849 177.754 176.870 0.058 0.000 1.182 86 L CA 0.029 54.902 54.840 0.054 0.000 0.858 86 L CB 0.248 42.326 42.059 0.031 0.000 1.120 86 L HN 0.836 nan 8.230 nan 0.000 0.474 87 T N -1.144 113.427 114.554 0.028 0.000 2.726 87 T HA 0.095 4.445 4.350 0.000 0.000 0.294 87 T C 1.014 175.721 174.700 0.012 0.000 1.013 87 T CA -0.455 61.657 62.100 0.021 0.000 0.996 87 T CB 0.477 69.352 68.868 0.012 0.000 1.016 87 T HN 0.677 nan 8.240 nan 0.000 0.529 88 E N 0.183 120.387 120.200 0.006 0.000 2.110 88 E HA -0.157 4.193 4.350 0.000 0.000 0.193 88 E C 2.282 178.885 176.600 0.004 0.000 0.988 88 E CA 1.387 57.788 56.400 0.002 0.000 0.804 88 E CB -0.220 29.479 29.700 -0.003 0.000 0.745 88 E HN 0.793 nan 8.360 nan 0.000 0.458 89 S N 0.695 116.398 115.700 0.005 0.000 2.399 89 S HA -0.162 4.308 4.470 0.000 0.000 0.231 89 S C 1.676 176.281 174.600 0.008 0.000 1.022 89 S CA 1.095 59.299 58.200 0.006 0.000 0.983 89 S CB -0.262 62.941 63.200 0.005 0.000 0.803 89 S HN 0.303 nan 8.310 nan 0.000 0.480 90 E N 1.843 122.046 120.200 0.005 0.000 2.158 90 E HA 0.222 4.572 4.350 0.000 0.000 0.191 90 E C 0.951 177.553 176.600 0.004 0.000 0.982 90 E CA 0.425 56.826 56.400 0.002 0.000 0.823 90 E CB -0.184 29.510 29.700 -0.009 0.000 0.766 90 E HN 0.595 nan 8.360 nan 0.000 0.468 91 A N 1.580 124.403 122.820 0.005 0.000 2.498 91 A HA 0.066 4.386 4.320 0.000 0.000 0.239 91 A C -0.130 177.462 177.584 0.013 0.000 1.068 91 A CA 0.392 52.431 52.037 0.004 0.000 0.766 91 A CB 0.287 19.289 19.000 0.002 0.000 1.003 91 A HN 0.083 nan 8.150 nan 0.000 0.497 92 Q N 0.495 120.304 119.800 0.016 0.000 2.359 92 Q HA 0.186 4.526 4.340 0.000 0.000 0.274 92 Q C 0.568 176.587 176.000 0.033 0.000 1.074 92 Q CA -0.917 54.910 55.803 0.040 0.000 0.810 92 Q CB 1.642 30.438 28.738 0.096 0.000 1.342 92 Q HN 0.907 nan 8.270 nan 0.000 0.427 93 N N 0.198 118.918 118.700 0.034 0.000 2.192 93 N HA -0.198 4.542 4.740 0.000 0.000 0.188 93 N C 1.305 176.839 175.510 0.041 0.000 1.013 93 N CA 2.271 55.337 53.050 0.026 0.000 0.863 93 N CB -0.242 38.257 38.487 0.020 0.000 0.990 93 N HN 0.572 nan 8.380 nan 0.000 0.430 94 T N -0.525 114.081 114.554 0.087 0.000 3.100 94 T HA 0.165 4.515 4.350 0.000 0.000 0.253 94 T C 0.221 175.016 174.700 0.158 0.000 1.118 94 T CA -0.484 61.697 62.100 0.135 0.000 1.058 94 T CB -0.211 68.764 68.868 0.179 0.000 0.953 94 T HN -0.021 nan 8.240 nan 0.000 0.515 95 L N 3.173 124.430 121.223 0.056 0.000 2.319 95 L HA 0.375 4.715 4.340 0.000 0.000 0.280 95 L C 0.359 177.200 176.870 -0.049 0.000 1.099 95 L CA -0.610 54.167 54.840 -0.105 0.000 0.828 95 L CB 0.666 42.632 42.059 -0.155 0.000 1.150 95 L HN 0.319 nan 8.230 nan 0.000 0.442 96 H N 2.681 121.664 119.070 -0.144 0.000 2.548 96 H HA 0.420 4.976 4.556 0.000 0.000 0.331 96 H C -1.068 174.287 175.328 0.045 0.000 1.093 96 H CA -0.054 55.966 56.048 -0.047 0.000 1.367 96 H CB 0.997 30.702 29.762 -0.095 0.000 1.455 96 H HN 0.566 nan 8.280 nan 0.000 0.519 97 T N 7.036 121.569 114.554 -0.035 0.000 2.861 97 T HA 0.399 4.749 4.350 0.000 0.000 0.287 97 T C -0.836 173.999 174.700 0.224 0.000 1.003 97 T CA -0.562 61.598 62.100 0.100 0.000 0.977 97 T CB 0.592 69.458 68.868 -0.004 0.000 0.996 97 T HN 0.493 nan 8.240 nan 0.000 0.448 98 F N -0.615 119.426 119.950 0.152 0.000 2.620 98 F HA 0.801 5.328 4.527 0.000 0.000 0.320 98 F C -0.438 175.361 175.800 -0.001 0.000 1.069 98 F CA -1.161 56.895 58.000 0.094 0.000 0.953 98 F CB 0.790 39.876 39.000 0.144 0.000 1.322 98 F HN 0.290 nan 8.300 nan 0.000 0.479 99 T N 3.482 118.069 114.554 0.055 0.000 2.738 99 T HA 0.237 4.587 4.350 0.000 0.000 0.298 99 T C 0.917 175.550 174.700 -0.110 0.000 0.962 99 T CA -0.259 61.735 62.100 -0.177 0.000 0.972 99 T CB 1.111 69.840 68.868 -0.231 0.000 0.928 99 T HN 0.761 nan 8.240 nan 0.000 0.474 100 L N 3.628 124.696 121.223 -0.260 0.000 2.046 100 L HA 0.249 4.589 4.340 0.000 0.000 0.208 100 L C 0.844 177.642 176.870 -0.121 0.000 1.077 100 L CA 1.600 56.374 54.840 -0.109 0.000 0.747 100 L CB -0.273 41.694 42.059 -0.152 0.000 0.896 100 L HN 0.835 nan 8.230 nan 0.000 0.432 101 A N -3.529 119.126 122.820 -0.275 0.000 2.490 101 A HA 0.508 4.828 4.320 0.000 0.000 0.292 101 A C -1.628 175.572 177.584 -0.640 0.000 1.047 101 A CA -0.688 51.140 52.037 -0.347 0.000 0.632 101 A CB 0.034 18.888 19.000 -0.243 0.000 1.323 101 A HN -0.061 nan 8.150 nan 0.000 0.448 102 F N 0.407 120.217 119.950 -0.234 0.000 2.538 102 F HA 0.711 5.238 4.527 0.000 0.000 0.325 102 F C 0.121 175.718 175.800 -0.338 0.000 1.066 102 F CA -0.188 57.656 58.000 -0.261 0.000 0.946 102 F CB 2.198 41.147 39.000 -0.084 0.000 1.199 102 F HN 0.657 nan 8.300 nan 0.000 0.473 103 D N -0.282 120.068 120.400 -0.083 0.000 2.547 103 D HA 0.593 5.233 4.640 0.000 0.000 0.231 103 D C -0.720 175.655 176.300 0.125 0.000 1.099 103 D CA -0.420 53.586 54.000 0.010 0.000 0.901 103 D CB 2.173 42.939 40.800 -0.056 0.000 1.478 103 D HN 0.714 nan 8.370 nan 0.000 0.471 104 G N 1.199 110.075 108.800 0.128 0.000 2.416 104 G HA2 0.587 4.547 3.960 0.000 0.000 0.329 104 G HA3 0.587 4.547 3.960 0.000 0.000 0.329 104 G C -0.844 174.175 174.900 0.199 0.000 1.173 104 G CA -0.618 44.582 45.100 0.167 0.000 0.929 104 G HN 0.459 nan 8.290 nan 0.000 0.475 105 L N 2.006 123.404 121.223 0.290 0.000 2.265 105 L HA 0.545 4.885 4.340 0.000 0.000 0.289 105 L C 0.728 177.779 176.870 0.302 0.000 1.033 105 L CA -0.786 54.216 54.840 0.270 0.000 0.814 105 L CB 1.520 43.739 42.059 0.267 0.000 1.203 105 L HN 0.595 nan 8.230 nan 0.000 0.423 106 A N 5.068 128.013 122.820 0.208 0.000 2.327 106 A HA 0.599 4.919 4.320 0.000 0.000 0.283 106 A C -0.156 177.556 177.584 0.213 0.000 1.127 106 A CA -0.539 51.611 52.037 0.188 0.000 0.810 106 A CB 0.487 19.542 19.000 0.091 0.000 1.066 106 A HN 0.507 nan 8.150 nan 0.000 0.492 107 I N 3.195 123.908 120.570 0.238 0.000 2.371 107 I HA 0.337 4.507 4.170 0.000 0.000 0.290 107 I C 0.311 176.538 176.117 0.184 0.000 1.028 107 I CA -0.183 61.257 61.300 0.233 0.000 1.345 107 I CB 0.599 38.770 38.000 0.286 0.000 1.407 107 I HN 0.465 nan 8.210 nan 0.000 0.501 108 V N 6.156 126.160 119.914 0.151 0.000 2.680 108 V HA 0.923 5.043 4.120 0.000 0.000 0.309 108 V C -0.286 175.869 176.094 0.103 0.000 1.052 108 V CA -0.706 61.652 62.300 0.096 0.000 0.908 108 V CB 1.721 33.572 31.823 0.046 0.000 1.001 108 V HN 0.568 nan 8.190 nan 0.000 0.431 109 V N 0.573 120.517 119.914 0.051 0.000 3.158 109 V HA 0.644 4.764 4.120 0.000 0.000 0.311 109 V C -0.054 176.014 176.094 -0.044 0.000 1.181 109 V CA -0.921 61.380 62.300 0.002 0.000 1.054 109 V CB 1.910 33.681 31.823 -0.086 0.000 1.085 109 V HN 1.112 nan 8.190 nan 0.000 0.446 110 N N 0.661 119.311 118.700 -0.085 0.000 2.479 110 N HA 0.019 4.759 4.740 0.000 0.000 0.257 110 N C 0.798 176.251 175.510 -0.095 0.000 1.232 110 N CA 0.282 53.283 53.050 -0.082 0.000 0.920 110 N CB 1.666 40.099 38.487 -0.089 0.000 1.105 110 N HN 0.934 nan 8.380 nan 0.000 0.444 111 Q N 3.279 123.037 119.800 -0.071 0.000 2.248 111 Q HA -0.108 4.232 4.340 0.000 0.000 0.208 111 Q C 1.342 177.299 176.000 -0.072 0.000 0.984 111 Q CA 2.111 57.877 55.803 -0.063 0.000 0.875 111 Q CB -0.267 28.442 28.738 -0.050 0.000 0.910 111 Q HN 0.703 nan 8.270 nan 0.000 0.433 112 A N -0.174 122.595 122.820 -0.084 0.000 2.238 112 A HA 0.033 4.353 4.320 0.000 0.000 0.208 112 A C 0.725 178.233 177.584 -0.127 0.000 1.177 112 A CA -0.019 51.966 52.037 -0.086 0.000 0.804 112 A CB -0.297 18.661 19.000 -0.071 0.000 0.823 112 A HN 0.284 nan 8.150 nan 0.000 0.482 113 N N 1.057 119.648 118.700 -0.181 0.000 2.442 113 N HA 0.143 4.883 4.740 0.000 0.000 0.265 113 N C -1.885 173.512 175.510 -0.189 0.000 1.138 113 N CA -1.733 51.150 53.050 -0.279 0.000 0.956 113 N CB 1.418 39.633 38.487 -0.453 0.000 1.067 113 N HN 0.070 nan 8.380 nan 0.000 0.474 114 P HA -0.029 nan 4.420 nan 0.000 0.236 114 P C 0.228 177.498 177.300 -0.050 0.000 1.177 114 P CA 0.185 63.239 63.100 -0.076 0.000 0.773 114 P CB 0.360 32.032 31.700 -0.046 0.000 0.878 115 V N 1.869 121.740 119.914 -0.072 0.000 2.673 115 V HA -0.008 4.112 4.120 0.000 0.000 0.303 115 V C 1.901 178.010 176.094 0.024 0.000 1.046 115 V CA 1.617 63.923 62.300 0.010 0.000 1.126 115 V CB 0.384 32.242 31.823 0.058 0.000 0.934 115 V HN 0.265 nan 8.190 nan 0.000 0.487 116 T N 0.170 114.760 114.554 0.059 0.000 2.975 116 T HA 0.247 4.597 4.350 0.000 0.000 0.257 116 T C 0.333 175.091 174.700 0.097 0.000 1.003 116 T CA -0.046 62.090 62.100 0.061 0.000 0.932 116 T CB 0.014 68.909 68.868 0.044 0.000 1.087 116 T HN 0.559 nan 8.240 nan 0.000 0.512 117 N N -0.149 118.623 118.700 0.120 0.000 2.446 117 N HA 0.592 5.333 4.740 0.000 0.000 0.272 117 N C -2.110 173.502 175.510 0.169 0.000 1.127 117 N CA -0.710 52.422 53.050 0.138 0.000 0.896 117 N CB 1.668 40.207 38.487 0.086 0.000 1.658 117 N HN 0.195 nan 8.380 nan 0.000 0.483 118 L N 1.077 122.420 121.223 0.200 0.000 2.388 118 L HA 0.626 4.966 4.340 0.000 0.000 0.264 118 L C 0.381 177.292 176.870 0.069 0.000 0.998 118 L CA -0.926 54.033 54.840 0.199 0.000 0.817 118 L CB 2.208 44.462 42.059 0.324 0.000 1.338 118 L HN 0.743 nan 8.230 nan 0.000 0.414 119 T N -2.402 112.156 114.554 0.005 0.000 2.862 119 T HA 0.277 4.627 4.350 0.000 0.000 0.276 119 T C 1.013 175.657 174.700 -0.092 0.000 0.974 119 T CA -0.500 61.495 62.100 -0.175 0.000 0.966 119 T CB 1.522 70.332 68.868 -0.096 0.000 1.072 119 T HN 0.693 nan 8.240 nan 0.000 0.538 120 R N 0.193 120.570 120.500 -0.206 0.000 2.083 120 R HA -0.138 4.202 4.340 0.000 0.000 0.237 120 R C 2.046 178.434 176.300 0.146 0.000 1.137 120 R CA 1.688 57.860 56.100 0.120 0.000 0.951 120 R CB -0.341 29.987 30.300 0.046 0.000 0.851 120 R HN 0.709 nan 8.270 nan 0.000 0.434 121 E N 0.804 121.038 120.200 0.056 0.000 2.085 121 E HA -0.230 4.120 4.350 0.000 0.000 0.194 121 E C 2.064 178.759 176.600 0.160 0.000 0.994 121 E CA 1.440 57.893 56.400 0.089 0.000 0.801 121 E CB -0.263 29.455 29.700 0.030 0.000 0.743 121 E HN 0.551 nan 8.360 nan 0.000 0.453 122 Q N -0.019 119.860 119.800 0.132 0.000 2.016 122 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 122 Q C 2.331 178.445 176.000 0.189 0.000 0.978 122 Q CA 0.950 56.834 55.803 0.136 0.000 0.833 122 Q CB -0.221 28.591 28.738 0.123 0.000 0.895 122 Q HN 0.124 nan 8.270 nan 0.000 0.427 123 L N -0.154 121.234 121.223 0.274 0.000 2.083 123 L HA -0.200 4.140 4.340 0.000 0.000 0.209 123 L C 2.174 179.245 176.870 0.334 0.000 1.083 123 L CA 1.642 56.688 54.840 0.344 0.000 0.752 123 L CB -0.554 41.750 42.059 0.407 0.000 0.899 123 L HN 0.230 nan 8.230 nan 0.000 0.433 124 Y N -0.145 120.246 120.300 0.152 0.000 2.181 124 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 124 Y C 2.254 178.219 175.900 0.109 0.000 1.146 124 Y CA 1.791 59.952 58.100 0.102 0.000 1.164 124 Y CB -0.752 37.733 38.460 0.043 0.000 0.982 124 Y HN 0.178 nan 8.280 nan 0.000 0.515 125 G N 0.338 109.226 108.800 0.146 0.000 2.418 125 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 125 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 125 G C 1.723 176.596 174.900 -0.044 0.000 1.158 125 G CA 1.249 46.371 45.100 0.038 0.000 0.771 125 G HN 0.492 nan 8.290 nan 0.000 0.545 126 I N -0.880 119.687 120.570 -0.005 0.000 2.142 126 I HA -0.164 4.006 4.170 0.000 0.000 0.240 126 I C 2.393 178.427 176.117 -0.139 0.000 1.078 126 I CA 1.075 62.315 61.300 -0.099 0.000 1.343 126 I CB -0.234 37.715 38.000 -0.084 0.000 1.046 126 I HN 0.103 nan 8.210 nan 0.000 0.405 127 Y N 0.828 121.101 120.300 -0.045 0.000 2.439 127 Y HA -0.078 4.472 4.550 0.001 0.000 0.292 127 Y C 2.322 178.156 175.900 -0.111 0.000 1.130 127 Y CA 0.945 59.037 58.100 -0.013 0.000 1.254 127 Y CB -0.069 38.466 38.460 0.125 0.000 1.000 127 Y HN -0.022 nan 8.280 nan 0.000 0.554 128 K N -0.730 119.579 120.400 -0.152 0.000 2.366 128 K HA 0.095 4.415 4.320 0.000 0.000 0.198 128 K C 1.646 178.166 176.600 -0.134 0.000 1.044 128 K CA 0.962 57.122 56.287 -0.212 0.000 0.973 128 K CB -0.297 31.967 32.500 -0.394 0.000 0.767 128 K HN 0.417 nan 8.250 nan 0.000 0.475 129 G N 1.148 109.869 108.800 -0.132 0.000 2.175 129 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 129 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 129 G C 0.905 175.749 174.900 -0.094 0.000 0.982 129 G CA 0.586 45.616 45.100 -0.115 0.000 0.641 129 G HN 0.383 nan 8.290 nan 0.000 0.527 130 Q N -0.459 119.289 119.800 -0.086 0.000 2.079 130 Q HA 0.198 4.538 4.340 0.000 0.000 0.200 130 Q C 1.223 177.189 176.000 -0.057 0.000 0.974 130 Q CA 0.975 56.746 55.803 -0.054 0.000 0.840 130 Q CB 0.223 28.945 28.738 -0.028 0.000 0.898 130 Q HN 0.670 nan 8.270 nan 0.000 0.430 131 I N 1.302 121.825 120.570 -0.078 0.000 2.312 131 I HA 0.054 4.224 4.170 0.000 0.000 0.290 131 I C 0.659 176.682 176.117 -0.156 0.000 1.008 131 I CA -0.121 61.122 61.300 -0.094 0.000 1.226 131 I CB 1.560 39.510 38.000 -0.083 0.000 1.371 131 I HN 0.169 nan 8.210 nan 0.000 0.468 132 T N 0.752 115.222 114.554 -0.141 0.000 2.985 132 T HA 0.155 4.505 4.350 0.000 0.000 0.254 132 T C 0.566 175.153 174.700 -0.188 0.000 1.021 132 T CA -0.179 61.826 62.100 -0.158 0.000 0.957 132 T CB 0.127 68.937 68.868 -0.097 0.000 1.047 132 T HN 0.433 nan 8.240 nan 0.000 0.511 133 N N -0.597 117.996 118.700 -0.177 0.000 2.295 133 N HA 0.230 4.971 4.740 0.000 0.000 0.293 133 N C -0.303 175.126 175.510 -0.135 0.000 1.040 133 N CA -0.711 52.262 53.050 -0.128 0.000 0.840 133 N CB 1.522 39.995 38.487 -0.023 0.000 1.468 133 N HN 0.175 nan 8.380 nan 0.000 0.478 134 W N 2.995 124.305 121.300 0.017 0.000 2.313 134 W HA -0.233 4.427 4.660 -0.000 0.000 0.293 134 W C 2.250 178.785 176.519 0.026 0.000 1.216 134 W CA 1.356 58.716 57.345 0.025 0.000 1.223 134 W CB 0.125 29.599 29.460 0.024 0.000 1.138 134 W HN 0.637 nan 8.180 nan 0.000 0.535 135 K N 0.532 121.054 120.400 0.203 0.000 2.211 135 K HA -0.225 4.095 4.320 0.000 0.000 0.204 135 K C 1.551 178.208 176.600 0.096 0.000 1.047 135 K CA 1.786 58.153 56.287 0.134 0.000 0.935 135 K CB -0.743 31.810 32.500 0.088 0.000 0.728 135 K HN 0.282 nan 8.250 nan 0.000 0.452 136 Q N 0.992 120.830 119.800 0.063 0.000 2.369 136 Q HA -0.031 4.309 4.340 0.000 0.000 0.206 136 Q C 1.409 177.442 176.000 0.055 0.000 0.963 136 Q CA 1.217 57.042 55.803 0.037 0.000 0.894 136 Q CB 0.409 29.146 28.738 -0.001 0.000 0.965 136 Q HN 0.430 nan 8.270 nan 0.000 0.475 137 V N -4.261 115.710 119.914 0.095 0.000 2.940 137 V HA 0.597 4.717 4.120 0.000 0.000 0.366 137 V C 0.669 176.862 176.094 0.166 0.000 1.353 137 V CA 0.234 62.613 62.300 0.131 0.000 1.232 137 V CB 0.039 31.955 31.823 0.155 0.000 1.278 137 V HN 0.288 nan 8.190 nan 0.000 0.546 138 G N -0.896 107.987 108.800 0.138 0.000 2.157 138 G HA2 -0.108 3.852 3.960 0.000 0.000 0.248 138 G HA3 -0.108 3.852 3.960 0.000 0.000 0.248 138 G C 0.585 175.559 174.900 0.124 0.000 0.979 138 G CA 0.151 45.320 45.100 0.115 0.000 0.650 138 G HN 1.414 nan 8.290 nan 0.000 0.529 139 G N -0.530 108.382 108.800 0.186 0.000 2.890 139 G HA2 0.564 4.524 3.960 0.000 0.000 0.189 139 G HA3 0.564 4.524 3.960 0.000 0.000 0.189 139 G C 0.007 174.986 174.900 0.132 0.000 1.342 139 G CA -0.367 44.822 45.100 0.148 0.000 1.026 139 G HN 0.272 nan 8.290 nan 0.000 0.579 140 N N 0.511 119.273 118.700 0.104 0.000 2.483 140 N HA 0.180 4.920 4.740 0.000 0.000 0.269 140 N C -0.863 174.735 175.510 0.145 0.000 1.209 140 N CA -0.281 52.819 53.050 0.084 0.000 0.969 140 N CB 1.436 39.939 38.487 0.027 0.000 1.173 140 N HN 0.484 nan 8.380 nan 0.000 0.475 141 D N 0.673 121.133 120.400 0.101 0.000 2.383 141 D HA 0.071 4.711 4.640 0.000 0.000 0.245 141 D C -0.676 175.691 176.300 0.110 0.000 1.263 141 D CA 0.320 54.380 54.000 0.101 0.000 0.936 141 D CB -0.075 40.763 40.800 0.064 0.000 1.053 141 D HN 0.333 nan 8.370 nan 0.000 0.507 142 Q N 2.811 122.709 119.800 0.164 0.000 2.468 142 Q HA 0.155 4.495 4.340 0.000 0.000 0.263 142 Q C -1.158 174.962 176.000 0.201 0.000 0.979 142 Q CA -1.049 54.863 55.803 0.181 0.000 0.932 142 Q CB 0.892 29.762 28.738 0.220 0.000 1.462 142 Q HN 0.108 nan 8.270 nan 0.000 0.403 143 K N 3.304 123.770 120.400 0.110 0.000 2.401 143 K HA 0.240 4.560 4.320 0.000 0.000 0.278 143 K C 0.006 176.633 176.600 0.046 0.000 1.018 143 K CA 0.178 56.485 56.287 0.033 0.000 0.981 143 K CB 0.187 32.693 32.500 0.011 0.000 0.933 143 K HN 0.549 nan 8.250 nan 0.000 0.477 144 I N 1.749 122.237 120.570 -0.137 0.000 2.529 144 I HA 0.046 4.216 4.170 0.000 0.000 0.284 144 I C 0.538 176.617 176.117 -0.064 0.000 1.082 144 I CA -0.265 60.910 61.300 -0.209 0.000 1.406 144 I CB 1.034 38.638 38.000 -0.659 0.000 1.405 144 I HN 0.490 nan 8.210 nan 0.000 0.548 145 A N 6.766 129.613 122.820 0.046 0.000 2.249 145 A HA 0.557 4.877 4.320 0.000 0.000 0.314 145 A C -0.418 177.141 177.584 -0.042 0.000 1.290 145 A CA -0.502 51.535 52.037 0.000 0.000 0.893 145 A CB 0.512 19.535 19.000 0.039 0.000 1.165 145 A HN 0.470 nan 8.150 nan 0.000 0.530 146 V N 4.194 124.024 119.914 -0.140 0.000 2.427 146 V HA 0.258 4.378 4.120 0.000 0.000 0.268 146 V C 0.107 176.112 176.094 -0.148 0.000 1.046 146 V CA -0.134 62.003 62.300 -0.272 0.000 0.970 146 V CB 0.760 32.319 31.823 -0.439 0.000 1.001 146 V HN 0.583 nan 8.190 nan 0.000 0.476 147 V N 4.379 124.249 119.914 -0.073 0.000 2.513 147 V HA 0.687 4.807 4.120 0.000 0.000 0.299 147 V C 0.196 176.283 176.094 -0.012 0.000 1.035 147 V CA -0.204 62.071 62.300 -0.042 0.000 0.889 147 V CB 1.873 33.658 31.823 -0.064 0.000 0.988 147 V HN 0.922 nan 8.190 nan 0.000 0.440 148 T N 3.282 117.809 114.554 -0.045 0.000 2.742 148 T HA 0.571 4.921 4.350 0.000 0.000 0.282 148 T C -0.596 174.003 174.700 -0.170 0.000 1.025 148 T CA -0.698 61.365 62.100 -0.061 0.000 1.020 148 T CB 1.818 70.844 68.868 0.263 0.000 1.317 148 T HN 0.551 nan 8.240 nan 0.000 0.538 149 R N 1.526 121.967 120.500 -0.098 0.000 2.700 149 R HA 0.380 4.720 4.340 0.000 0.000 0.253 149 R C 0.234 176.518 176.300 -0.026 0.000 1.091 149 R CA -0.710 55.343 56.100 -0.079 0.000 1.104 149 R CB 0.699 30.956 30.300 -0.071 0.000 1.202 149 R HN 0.853 nan 8.270 nan 0.000 0.532 150 E N 0.424 120.603 120.200 -0.035 0.000 2.442 150 E HA -0.022 4.328 4.350 0.000 0.000 0.260 150 E C 0.390 176.953 176.600 -0.061 0.000 1.148 150 E CA 0.384 56.765 56.400 -0.031 0.000 0.976 150 E CB 0.407 30.096 29.700 -0.019 0.000 0.967 150 E HN 0.548 nan 8.360 nan 0.000 0.454 151 A N 2.251 125.038 122.820 -0.055 0.000 1.978 151 A HA -0.202 4.119 4.320 0.000 0.000 0.220 151 A C 2.115 179.607 177.584 -0.152 0.000 1.170 151 A CA 2.167 54.148 52.037 -0.093 0.000 0.636 151 A CB -0.698 18.290 19.000 -0.020 0.000 0.810 151 A HN 0.724 nan 8.150 nan 0.000 0.448 152 S N -1.028 114.646 115.700 -0.045 0.000 2.575 152 S HA 0.178 4.648 4.470 0.000 0.000 0.215 152 S C 0.815 175.459 174.600 0.073 0.000 0.966 152 S CA 0.464 58.707 58.200 0.073 0.000 0.911 152 S CB -0.495 62.757 63.200 0.085 0.000 0.780 152 S HN 0.436 nan 8.310 nan 0.000 0.514 153 S N 0.803 116.470 115.700 -0.055 0.000 2.528 153 S HA 0.496 4.966 4.470 0.000 0.000 0.277 153 S C 1.450 176.106 174.600 0.093 0.000 1.297 153 S CA -0.113 58.099 58.200 0.021 0.000 1.052 153 S CB 0.696 63.901 63.200 0.008 0.000 0.917 153 S HN 0.453 nan 8.310 nan 0.000 0.492 154 G N 3.641 112.553 108.800 0.186 0.000 2.422 154 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 154 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 154 G C 1.309 176.338 174.900 0.215 0.000 1.146 154 G CA 1.246 46.488 45.100 0.237 0.000 0.769 154 G HN 0.746 nan 8.290 nan 0.000 0.547 155 T N 0.296 114.968 114.554 0.196 0.000 2.665 155 T HA -0.170 4.180 4.350 0.000 0.000 0.268 155 T C 2.304 177.174 174.700 0.284 0.000 1.035 155 T CA 1.490 63.745 62.100 0.258 0.000 1.151 155 T CB -0.146 68.888 68.868 0.276 0.000 0.862 155 T HN 0.351 nan 8.240 nan 0.000 0.438 156 R N -0.508 120.145 120.500 0.255 0.000 2.075 156 R HA -0.087 4.253 4.340 0.000 0.000 0.232 156 R C 2.254 178.603 176.300 0.082 0.000 1.126 156 R CA 1.205 57.425 56.100 0.200 0.000 0.963 156 R CB -0.384 29.974 30.300 0.096 0.000 0.858 156 R HN 0.380 nan 8.270 nan 0.000 0.435 157 Y N 0.633 120.998 120.300 0.108 0.000 2.128 157 Y HA -0.203 4.348 4.550 0.000 0.000 0.284 157 Y C 2.733 178.656 175.900 0.037 0.000 1.154 157 Y CA 1.875 60.010 58.100 0.058 0.000 1.149 157 Y CB -0.445 38.036 38.460 0.036 0.000 0.976 157 Y HN 0.096 nan 8.280 nan 0.000 0.505 158 S N -0.311 115.514 115.700 0.208 0.000 2.355 158 S HA -0.192 4.278 4.470 0.000 0.000 0.222 158 S C 1.851 176.478 174.600 0.046 0.000 1.031 158 S CA 1.208 59.482 58.200 0.122 0.000 0.993 158 S CB -0.803 62.487 63.200 0.150 0.000 0.859 158 S HN 0.450 nan 8.310 nan 0.000 0.453 159 F N 2.485 122.325 119.950 -0.183 0.000 2.091 159 F HA -0.170 4.357 4.527 0.000 0.000 0.299 159 F C 2.236 177.841 175.800 -0.326 0.000 1.103 159 F CA 1.717 59.465 58.000 -0.420 0.000 1.228 159 F CB -0.335 38.039 39.000 -1.042 0.000 0.984 159 F HN 0.221 nan 8.300 nan 0.000 0.477 160 E N -1.012 119.112 120.200 -0.127 0.000 2.150 160 E HA -0.181 4.169 4.350 0.000 0.000 0.193 160 E C 2.365 178.893 176.600 -0.119 0.000 0.985 160 E CA 1.064 57.381 56.400 -0.140 0.000 0.814 160 E CB -0.314 29.398 29.700 0.020 0.000 0.752 160 E HN 0.371 nan 8.360 nan 0.000 0.466 161 S N 0.503 116.171 115.700 -0.054 0.000 2.348 161 S HA -0.088 4.382 4.470 0.000 0.000 0.221 161 S C 1.192 175.743 174.600 -0.081 0.000 1.033 161 S CA 0.464 58.647 58.200 -0.028 0.000 1.010 161 S CB -0.224 62.989 63.200 0.022 0.000 0.891 161 S HN 0.034 nan 8.310 nan 0.000 0.442 165 L N 2.328 123.592 121.223 0.069 0.000 2.737 165 L HA 0.278 4.618 4.340 0.000 0.000 0.236 165 L C 1.189 178.097 176.870 0.064 0.000 1.219 165 L CA 0.503 55.388 54.840 0.075 0.000 1.021 165 L CB -0.055 42.005 42.059 0.000 0.000 1.291 165 L HN 0.405 nan 8.230 nan 0.000 0.470 166 T N -3.613 110.982 114.554 0.068 0.000 2.926 166 T HA 0.640 4.990 4.350 0.000 0.000 0.289 166 T C -0.268 174.470 174.700 0.063 0.000 1.054 166 T CA -0.905 61.234 62.100 0.065 0.000 1.015 166 T CB 2.524 71.431 68.868 0.066 0.000 1.167 166 T HN -0.044 nan 8.240 nan 0.000 0.526 173 E N 2.959 123.181 120.200 0.036 0.000 2.197 173 E HA 0.344 4.694 4.350 0.000 0.000 0.281 173 E C -0.627 176.017 176.600 0.073 0.000 0.995 173 E CA -0.563 55.868 56.400 0.052 0.000 0.808 173 E CB 2.285 32.019 29.700 0.058 0.000 1.093 173 E HN 0.276 nan 8.360 nan 0.000 0.394 174 V N 1.877 121.832 119.914 0.068 0.000 2.555 174 V HA 0.174 4.294 4.120 0.000 0.000 0.302 174 V C 0.461 176.597 176.094 0.071 0.000 1.038 174 V CA -0.843 61.499 62.300 0.071 0.000 0.887 174 V CB 2.027 33.882 31.823 0.052 0.000 0.991 174 V HN 0.672 nan 8.190 nan 0.000 0.434 175 S N 2.168 117.912 115.700 0.073 0.000 2.575 175 S HA -0.041 4.429 4.470 0.000 0.000 0.295 175 S C 0.568 175.200 174.600 0.052 0.000 1.267 175 S CA 0.187 58.425 58.200 0.063 0.000 1.074 175 S CB 0.030 63.262 63.200 0.053 0.000 0.829 175 S HN 0.897 nan 8.310 nan 0.000 0.497 176 D N 3.686 124.116 120.400 0.051 0.000 2.462 176 D HA 0.194 4.835 4.640 0.000 0.000 0.221 176 D C -0.133 176.178 176.300 0.019 0.000 1.173 176 D CA -0.173 53.848 54.000 0.035 0.000 0.831 176 D CB 0.285 41.109 40.800 0.041 0.000 1.001 176 D HN 0.337 nan 8.370 nan 0.000 0.499 177 V N 1.394 121.339 119.914 0.051 0.000 2.715 177 V HA 0.356 4.476 4.120 0.000 0.000 0.299 177 V C 0.962 177.074 176.094 0.029 0.000 1.054 177 V CA -0.658 61.688 62.300 0.076 0.000 1.077 177 V CB 0.875 32.803 31.823 0.175 0.000 0.972 177 V HN 0.378 nan 8.190 nan 0.000 0.484 178 A N 8.017 130.834 122.820 -0.006 0.000 2.600 178 A HA 0.047 4.367 4.320 0.000 0.000 0.253 178 A C -0.537 177.038 177.584 -0.016 0.000 0.997 178 A CA -0.037 51.980 52.037 -0.033 0.000 0.820 178 A CB -0.319 18.637 19.000 -0.073 0.000 0.888 178 A HN 0.817 nan 8.150 nan 0.000 0.508 179 P HA -0.097 nan 4.420 nan 0.000 0.234 179 P C 1.080 178.370 177.300 -0.015 0.000 1.167 179 P CA 1.522 64.618 63.100 -0.006 0.000 0.763 179 P CB -0.261 31.436 31.700 -0.005 0.000 0.835 180 T N -3.333 111.203 114.554 -0.029 0.000 3.148 180 T HA 0.308 4.658 4.350 0.000 0.000 0.253 180 T C 1.071 175.744 174.700 -0.045 0.000 1.134 180 T CA -0.071 62.007 62.100 -0.036 0.000 1.051 180 T CB -0.644 68.197 68.868 -0.045 0.000 0.959 180 T HN 0.110 nan 8.240 nan 0.000 0.525 181 A N 1.447 124.239 122.820 -0.046 0.000 2.561 181 A HA 0.484 4.804 4.320 0.000 0.000 0.234 181 A C 0.193 177.763 177.584 -0.025 0.000 1.055 181 A CA -0.206 51.803 52.037 -0.047 0.000 0.756 181 A CB -0.219 18.777 19.000 -0.008 0.000 0.986 181 A HN 0.605 nan 8.150 nan 0.000 0.505 182 L N 2.655 123.860 121.223 -0.031 0.000 2.307 182 L HA 0.399 4.739 4.340 0.000 0.000 0.282 182 L C -0.270 176.586 176.870 -0.023 0.000 1.051 182 L CA -0.591 54.235 54.840 -0.023 0.000 0.804 182 L CB 1.583 43.627 42.059 -0.025 0.000 1.197 182 L HN 0.442 nan 8.230 nan 0.000 0.431 183 V N 4.159 124.061 119.914 -0.020 0.000 2.439 183 V HA 0.438 4.558 4.120 0.000 0.000 0.282 183 V C 0.083 176.155 176.094 -0.037 0.000 1.039 183 V CA -0.559 61.725 62.300 -0.027 0.000 0.913 183 V CB 1.776 33.590 31.823 -0.015 0.000 0.983 183 V HN 0.542 nan 8.190 nan 0.000 0.460 184 V N 2.455 122.333 119.914 -0.060 0.000 3.019 184 V HA 0.704 4.824 4.120 0.000 0.000 0.317 184 V C 0.232 176.291 176.094 -0.058 0.000 1.094 184 V CA -0.662 61.604 62.300 -0.057 0.000 1.000 184 V CB 2.256 34.037 31.823 -0.071 0.000 1.060 184 V HN 0.825 nan 8.190 nan 0.000 0.443 185 N N 0.515 119.191 118.700 -0.041 0.000 2.235 185 N HA 0.269 5.009 4.740 0.000 0.000 0.231 185 N C -0.239 175.257 175.510 -0.022 0.000 1.177 185 N CA 0.447 53.481 53.050 -0.028 0.000 0.874 185 N CB 0.413 38.892 38.487 -0.014 0.000 1.097 185 N HN 1.263 nan 8.380 nan 0.000 0.518 186 S N -1.440 114.239 115.700 -0.035 0.000 2.578 186 S HA 0.333 4.803 4.470 0.000 0.000 0.272 186 S C -0.062 174.513 174.600 -0.040 0.000 1.145 186 S CA -0.751 57.436 58.200 -0.023 0.000 0.835 186 S CB 0.714 63.909 63.200 -0.008 0.000 1.104 186 S HN -0.136 nan 8.310 nan 0.000 0.458 187 N N 1.669 120.354 118.700 -0.025 0.000 2.094 187 N HA -0.064 4.676 4.740 0.000 0.000 0.191 187 N C 1.212 176.701 175.510 -0.034 0.000 1.023 187 N CA 1.587 54.618 53.050 -0.032 0.000 0.857 187 N CB -0.794 37.692 38.487 -0.001 0.000 1.013 187 N HN 0.750 nan 8.380 nan 0.000 0.426 192 T N 2.588 117.106 114.554 -0.061 0.000 2.821 192 T HA -0.089 4.261 4.350 0.000 0.000 0.267 192 T C 1.658 176.346 174.700 -0.020 0.000 1.046 192 T CA 1.263 63.320 62.100 -0.073 0.000 1.139 192 T CB -0.083 68.776 68.868 -0.016 0.000 0.871 192 T HN 0.025 nan 8.240 nan 0.000 0.454 193 L N 1.137 122.364 121.223 0.007 0.000 2.056 193 L HA -0.017 4.323 4.340 0.000 0.000 0.207 193 L C 2.433 179.322 176.870 0.031 0.000 1.078 193 L CA 1.387 56.249 54.840 0.038 0.000 0.749 193 L CB -0.550 41.516 42.059 0.012 0.000 0.901 193 L HN 0.060 nan 8.230 nan 0.000 0.433 194 V N 0.237 120.147 119.914 -0.006 0.000 2.295 194 V HA -0.308 3.812 4.120 0.000 0.000 0.246 194 V C 2.478 178.559 176.094 -0.021 0.000 1.049 194 V CA 1.989 64.287 62.300 -0.004 0.000 1.024 194 V CB -1.021 30.795 31.823 -0.012 0.000 0.648 194 V HN 0.651 nan 8.190 nan 0.000 0.447 195 N N 0.133 118.790 118.700 -0.073 0.000 2.137 195 N HA -0.232 4.508 4.740 0.000 0.000 0.190 195 N C 1.620 177.070 175.510 -0.099 0.000 1.017 195 N CA 1.940 54.908 53.050 -0.137 0.000 0.859 195 N CB -0.195 38.143 38.487 -0.248 0.000 1.002 195 N HN 0.712 nan 8.380 nan 0.000 0.428 196 H N -1.094 117.967 119.070 -0.015 0.000 2.551 196 H HA 0.277 4.833 4.556 0.000 0.000 0.271 196 H C -0.312 175.011 175.328 -0.009 0.000 0.984 196 H CA -0.241 55.800 56.048 -0.012 0.000 1.164 196 H CB 0.427 30.183 29.762 -0.011 0.000 1.437 196 H HN 0.113 nan 8.280 nan 0.000 0.550 197 N N 0.521 119.282 118.700 0.101 0.000 2.576 197 N HA 0.005 4.745 4.740 0.000 0.000 0.269 197 N C 0.629 176.161 175.510 0.037 0.000 1.058 197 N CA 0.109 53.199 53.050 0.066 0.000 0.860 197 N CB 1.825 40.352 38.487 0.066 0.000 1.249 197 N HN 0.248 nan 8.380 nan 0.000 0.525 198 T N -1.416 113.149 114.554 0.017 0.000 2.849 198 T HA -0.242 4.108 4.350 0.000 0.000 0.270 198 T C 1.626 176.303 174.700 -0.038 0.000 1.066 198 T CA 1.125 63.207 62.100 -0.030 0.000 1.130 198 T CB 0.023 68.870 68.868 -0.035 0.000 0.864 198 T HN 0.466 nan 8.240 nan 0.000 0.481 199 Q N 1.674 121.513 119.800 0.065 0.000 2.435 199 Q HA 0.319 4.659 4.340 0.000 0.000 0.207 199 Q C 0.908 177.157 176.000 0.416 0.000 0.956 199 Q CA 0.519 56.467 55.803 0.242 0.000 0.917 199 Q CB -0.447 28.437 28.738 0.244 0.000 0.997 199 Q HN 0.647 nan 8.270 nan 0.000 0.497 200 A N 1.228 124.179 122.820 0.217 0.000 2.302 200 A HA 0.581 4.901 4.320 0.000 0.000 0.285 200 A C -0.654 177.109 177.584 0.298 0.000 1.105 200 A CA -0.505 51.663 52.037 0.219 0.000 0.816 200 A CB 1.512 20.572 19.000 0.101 0.000 1.067 200 A HN 0.198 nan 8.150 nan 0.000 0.489 201 V N 1.164 121.256 119.914 0.296 0.000 2.735 201 V HA 0.877 4.997 4.120 0.000 0.000 0.310 201 V C 0.225 176.442 176.094 0.205 0.000 1.061 201 V CA 0.632 63.126 62.300 0.324 0.000 0.913 201 V CB 1.876 33.988 31.823 0.481 0.000 1.005 201 V HN 1.577 nan 8.190 nan 0.000 0.428 202 G N 4.259 113.163 108.800 0.174 0.000 2.827 202 G HA2 0.809 4.769 3.960 0.000 0.000 0.296 202 G HA3 0.809 4.769 3.960 0.000 0.000 0.296 202 G C -1.510 173.409 174.900 0.032 0.000 1.362 202 G CA -0.370 44.753 45.100 0.039 0.000 0.809 202 G HN 1.281 nan 8.290 nan 0.000 0.522 203 F N -1.458 118.398 119.950 -0.157 0.000 2.626 203 F HA 0.899 5.426 4.527 0.000 0.000 0.311 203 F C -0.977 174.749 175.800 -0.123 0.000 1.088 203 F CA -1.540 56.330 58.000 -0.216 0.000 0.949 203 F CB 2.111 40.737 39.000 -0.623 0.000 1.322 203 F HN 0.602 nan 8.300 nan 0.000 0.461 204 I N 1.106 121.751 120.570 0.125 0.000 2.785 204 I HA 0.343 4.513 4.170 0.000 0.000 0.293 204 I C -0.966 175.236 176.117 0.141 0.000 1.446 204 I CA -0.528 60.817 61.300 0.074 0.000 1.028 204 I CB 2.288 40.289 38.000 0.002 0.000 1.349 204 I HN 0.952 nan 8.210 nan 0.000 0.438 205 S N 4.898 120.687 115.700 0.149 0.000 2.546 205 S HA 0.043 4.513 4.470 0.000 0.000 0.290 205 S C 1.061 175.714 174.600 0.087 0.000 1.290 205 S CA 0.017 58.312 58.200 0.158 0.000 1.069 205 S CB 0.543 63.869 63.200 0.211 0.000 0.846 205 S HN 0.575 nan 8.310 nan 0.000 0.495 206 I N 5.919 126.526 120.570 0.062 0.000 2.264 206 I HA 0.019 4.189 4.170 0.000 0.000 0.248 206 I C 2.137 178.236 176.117 -0.029 0.000 1.111 206 I CA 2.159 63.459 61.300 0.001 0.000 1.382 206 I CB -1.043 36.927 38.000 -0.050 0.000 1.060 206 I HN 0.841 nan 8.210 nan 0.000 0.418 207 G N -1.022 107.747 108.800 -0.051 0.000 2.498 207 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 207 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 207 G C 1.489 176.357 174.900 -0.053 0.000 1.119 207 G CA 0.910 45.955 45.100 -0.091 0.000 0.766 207 G HN 0.486 nan 8.290 nan 0.000 0.552 208 S N -0.507 115.183 115.700 -0.016 0.000 2.540 208 S HA 0.245 4.715 4.470 0.000 0.000 0.218 208 S C 0.682 175.274 174.600 -0.012 0.000 0.977 208 S CA -0.505 57.691 58.200 -0.006 0.000 0.918 208 S CB 0.787 63.999 63.200 0.020 0.000 0.806 208 S HN 0.088 nan 8.310 nan 0.000 0.496 209 V N 4.584 124.489 119.914 -0.015 0.000 2.599 209 V HA 0.164 4.284 4.120 0.000 0.000 0.300 209 V C 0.243 176.321 176.094 -0.027 0.000 1.034 209 V CA 0.048 62.337 62.300 -0.019 0.000 1.115 209 V CB 0.303 32.117 31.823 -0.016 0.000 0.934 209 V HN 0.519 nan 8.190 nan 0.000 0.485 210 D N 3.348 123.731 120.400 -0.028 0.000 2.732 210 D HA 0.341 4.981 4.640 0.000 0.000 0.292 210 D C 0.186 176.467 176.300 -0.033 0.000 1.135 210 D CA -0.893 53.088 54.000 -0.032 0.000 1.071 210 D CB 1.095 41.875 40.800 -0.033 0.000 1.457 210 D HN 0.196 nan 8.370 nan 0.000 0.547 211 K N -0.447 119.933 120.400 -0.034 0.000 2.525 211 K HA 0.024 4.345 4.320 0.000 0.000 0.192 211 K C 1.369 177.944 176.600 -0.041 0.000 1.029 211 K CA 0.649 56.916 56.287 -0.034 0.000 1.029 211 K CB -0.103 32.378 32.500 -0.031 0.000 0.814 211 K HN 0.485 nan 8.250 nan 0.000 0.503 212 S N 0.078 115.748 115.700 -0.049 0.000 2.481 212 S HA -0.029 4.441 4.470 0.000 0.000 0.231 212 S C 1.004 175.565 174.600 -0.065 0.000 0.996 212 S CA 0.069 58.229 58.200 -0.067 0.000 0.942 212 S CB -0.510 62.640 63.200 -0.084 0.000 0.768 212 S HN 0.100 nan 8.310 nan 0.000 0.520 213 V N -2.169 117.716 119.914 -0.048 0.000 3.141 213 V HA 0.660 4.780 4.120 0.000 0.000 0.312 213 V C -0.897 175.181 176.094 -0.027 0.000 1.157 213 V CA -1.425 60.852 62.300 -0.039 0.000 1.041 213 V CB 1.904 33.708 31.823 -0.030 0.000 1.071 213 V HN 0.129 nan 8.190 nan 0.000 0.441 214 K N 1.574 121.962 120.400 -0.020 0.000 2.367 214 K HA 0.774 5.094 4.320 0.000 0.000 0.263 214 K C -0.244 176.366 176.600 0.016 0.000 1.000 214 K CA -0.334 55.947 56.287 -0.010 0.000 0.891 214 K CB 1.406 33.892 32.500 -0.024 0.000 1.117 214 K HN 1.245 nan 8.250 nan 0.000 0.443 215 A N 5.774 128.608 122.820 0.023 0.000 2.409 215 A HA 0.387 4.707 4.320 0.000 0.000 0.262 215 A C 0.209 177.835 177.584 0.069 0.000 1.113 215 A CA -0.682 51.386 52.037 0.052 0.000 0.790 215 A CB -0.115 18.906 19.000 0.034 0.000 1.046 215 A HN 0.851 nan 8.150 nan 0.000 0.496 216 I N -0.342 120.298 120.570 0.117 0.000 3.076 216 I HA 0.494 4.664 4.170 0.000 0.000 0.313 216 I C -0.008 176.226 176.117 0.196 0.000 1.053 216 I CA -1.086 60.296 61.300 0.137 0.000 1.048 216 I CB 1.109 39.203 38.000 0.156 0.000 1.264 216 I HN 0.637 nan 8.210 nan 0.000 0.498 217 Q N 1.267 121.181 119.800 0.191 0.000 2.394 217 Q HA 0.291 4.631 4.340 0.000 0.000 0.248 217 Q C -1.437 174.768 176.000 0.341 0.000 0.992 217 Q CA -0.155 55.797 55.803 0.249 0.000 0.888 217 Q CB 1.363 30.198 28.738 0.161 0.000 1.257 217 Q HN 0.549 nan 8.270 nan 0.000 0.462 218 F N 2.240 122.324 119.950 0.223 0.000 2.449 218 F HA 0.162 4.689 4.527 -0.000 0.000 0.342 218 F C -0.221 175.601 175.800 0.037 0.000 1.127 218 F CA -0.710 57.351 58.000 0.102 0.000 0.975 218 F CB 0.837 39.832 39.000 -0.008 0.000 1.146 218 F HN 0.589 nan 8.300 nan 0.000 0.444 219 E N 5.425 125.339 120.200 -0.476 0.000 2.269 219 E HA -0.320 4.030 4.350 0.000 0.000 0.223 219 E C 0.320 176.846 176.600 -0.124 0.000 1.244 219 E CA 1.192 57.370 56.400 -0.370 0.000 0.713 219 E CB -0.988 28.390 29.700 -0.536 0.000 1.178 219 E HN 0.949 nan 8.360 nan 0.000 0.370 220 K N -3.868 116.515 120.400 -0.027 0.000 3.407 220 K HA -0.243 4.077 4.320 0.000 0.000 0.312 220 K C 0.078 176.721 176.600 0.071 0.000 1.302 220 K CA 1.189 57.492 56.287 0.026 0.000 0.931 220 K CB -1.263 31.236 32.500 -0.001 0.000 1.257 220 K HN 0.431 nan 8.250 nan 0.000 0.454 221 A N 1.112 124.015 122.820 0.138 0.000 2.350 221 A HA 0.487 4.807 4.320 0.000 0.000 0.324 221 A C -0.380 177.384 177.584 0.300 0.000 1.118 221 A CA -0.762 51.401 52.037 0.211 0.000 0.783 221 A CB 0.918 20.080 19.000 0.270 0.000 1.236 221 A HN 0.117 nan 8.150 nan 0.000 0.457 222 D N 2.593 123.088 120.400 0.158 0.000 2.283 222 D HA 0.319 4.959 4.640 0.000 0.000 0.248 222 D C -2.108 174.068 176.300 -0.207 0.000 1.072 222 D CA -1.006 53.021 54.000 0.045 0.000 0.929 222 D CB 1.199 42.000 40.800 0.002 0.000 1.182 222 D HN 0.257 nan 8.370 nan 0.000 0.433 223 P HA 0.022 nan 4.420 nan 0.000 0.228 223 P C 0.136 177.194 177.300 -0.404 0.000 1.748 223 P CA -0.122 62.426 63.100 -0.919 0.000 0.909 223 P CB -0.731 30.487 31.700 -0.804 0.000 1.882 224 T N -4.041 110.366 114.554 -0.244 0.000 2.828 224 T HA 0.117 4.467 4.350 0.000 0.000 0.290 224 T C 1.520 176.149 174.700 -0.119 0.000 1.019 224 T CA -0.233 61.784 62.100 -0.139 0.000 1.031 224 T CB 0.949 69.769 68.868 -0.081 0.000 1.001 224 T HN -0.032 nan 8.240 nan 0.000 0.531 225 S N 0.072 115.722 115.700 -0.083 0.000 2.374 225 S HA -0.210 4.260 4.470 0.000 0.000 0.227 225 S C 1.673 176.237 174.600 -0.060 0.000 1.037 225 S CA 2.040 60.203 58.200 -0.061 0.000 1.024 225 S CB -0.889 62.285 63.200 -0.043 0.000 0.861 225 S HN 0.913 nan 8.310 nan 0.000 0.456 226 D N 0.521 120.889 120.400 -0.053 0.000 2.149 226 D HA -0.028 4.612 4.640 0.000 0.000 0.201 226 D C 1.893 178.160 176.300 -0.056 0.000 0.972 226 D CA 1.055 55.026 54.000 -0.049 0.000 0.835 226 D CB -0.291 40.489 40.800 -0.032 0.000 0.966 226 D HN 0.315 nan 8.370 nan 0.000 0.476 227 N N -0.174 118.501 118.700 -0.040 0.000 2.244 227 N HA -0.056 4.684 4.740 0.000 0.000 0.183 227 N C 1.861 177.370 175.510 -0.003 0.000 1.016 227 N CA 0.526 53.577 53.050 0.001 0.000 0.866 227 N CB -0.107 38.412 38.487 0.053 0.000 0.980 227 N HN 0.352 nan 8.380 nan 0.000 0.430 228 I N 0.883 121.425 120.570 -0.047 0.000 2.163 228 I HA -0.210 3.961 4.170 0.000 0.000 0.240 228 I C 2.292 178.228 176.117 -0.301 0.000 1.081 228 I CA 1.038 62.284 61.300 -0.091 0.000 1.353 228 I CB -0.324 37.644 38.000 -0.052 0.000 1.054 228 I HN 0.036 nan 8.210 nan 0.000 0.407 229 A N 0.662 123.332 122.820 -0.249 0.000 1.908 229 A HA -0.236 4.084 4.320 0.000 0.000 0.218 229 A C 2.224 179.485 177.584 -0.538 0.000 1.181 229 A CA 1.760 53.602 52.037 -0.325 0.000 0.627 229 A CB -0.492 18.427 19.000 -0.134 0.000 0.818 229 A HN 0.363 nan 8.150 nan 0.000 0.445 230 K N -1.706 118.491 120.400 -0.339 0.000 2.459 230 K HA 0.007 4.327 4.320 0.000 0.000 0.193 230 K C -0.348 176.159 176.600 -0.156 0.000 1.030 230 K CA 0.481 56.631 56.287 -0.227 0.000 1.026 230 K CB -0.000 32.456 32.500 -0.073 0.000 0.809 230 K HN 0.640 nan 8.250 nan 0.000 0.504 231 H N -0.925 118.086 119.070 -0.098 0.000 2.903 231 H HA -0.139 4.417 4.556 0.000 0.000 0.285 231 H C 0.665 175.976 175.328 -0.029 0.000 1.231 231 H CA 1.070 57.061 56.048 -0.095 0.000 1.135 231 H CB -2.254 27.449 29.762 -0.098 0.000 1.328 231 H HN 0.178 nan 8.280 nan 0.000 0.388 232 T N -1.155 113.448 114.554 0.082 0.000 2.937 232 T HA -0.064 4.286 4.350 0.000 0.000 0.260 232 T C 0.722 175.498 174.700 0.127 0.000 1.051 232 T CA 0.624 62.776 62.100 0.087 0.000 1.141 232 T CB 0.016 68.929 68.868 0.075 0.000 0.879 232 T HN 0.334 nan 8.240 nan 0.000 0.459 233 Y N 2.725 123.044 120.300 0.032 0.000 2.436 233 Y HA 0.220 4.770 4.550 0.000 0.000 0.343 233 Y C 1.225 177.186 175.900 0.102 0.000 1.008 233 Y CA -0.818 57.328 58.100 0.076 0.000 1.241 233 Y CB 0.443 38.933 38.460 0.049 0.000 1.153 233 Y HN 0.063 nan 8.280 nan 0.000 0.521 234 Q N 4.435 124.035 119.800 -0.334 0.000 2.425 234 Q HA 0.152 4.492 4.340 0.000 0.000 0.204 234 Q C 0.035 175.899 176.000 -0.226 0.000 0.933 234 Q CA 0.434 56.162 55.803 -0.124 0.000 0.939 234 Q CB 0.325 29.105 28.738 0.069 0.000 1.044 234 Q HN 0.678 nan 8.270 nan 0.000 0.513 235 L N 0.995 121.866 121.223 -0.586 0.000 3.084 235 L HA 0.284 4.624 4.340 0.000 0.000 0.238 235 L C -0.386 176.547 176.870 0.104 0.000 1.327 235 L CA -0.316 54.355 54.840 -0.280 0.000 1.094 235 L CB 0.748 42.579 42.059 -0.380 0.000 1.477 235 L HN -0.073 nan 8.230 nan 0.000 0.514 236 S N 1.248 117.028 115.700 0.133 0.000 2.541 236 S HA 0.612 5.082 4.470 0.000 0.000 0.283 236 S C -0.088 174.617 174.600 0.176 0.000 1.196 236 S CA -0.671 57.648 58.200 0.198 0.000 1.062 236 S CB 1.302 64.582 63.200 0.134 0.000 1.009 236 S HN 0.462 nan 8.310 nan 0.000 0.502 237 R N 1.703 122.328 120.500 0.208 0.000 2.670 237 R HA 0.653 4.993 4.340 0.000 0.000 0.289 237 R C -3.257 173.188 176.300 0.242 0.000 0.965 237 R CA -2.256 53.959 56.100 0.191 0.000 0.899 237 R CB 0.986 31.393 30.300 0.178 0.000 1.173 237 R HN 0.278 nan 8.270 nan 0.000 0.456 238 P HA 0.210 nan 4.420 nan 0.000 0.281 238 P C -1.100 176.226 177.300 0.043 0.000 1.249 238 P CA -0.432 62.642 63.100 -0.045 0.000 0.810 238 P CB 0.627 32.102 31.700 -0.376 0.000 1.008 239 F N 1.777 121.536 119.950 -0.318 0.000 2.334 239 F HA 0.394 4.921 4.527 0.000 0.000 0.367 239 F C 0.579 176.146 175.800 -0.390 0.000 1.115 239 F CA -1.079 56.726 58.000 -0.325 0.000 1.116 239 F CB 0.158 38.960 39.000 -0.330 0.000 1.230 239 F HN 0.017 nan 8.300 nan 0.000 0.484 240 L N 4.586 125.678 121.223 -0.218 0.000 2.334 240 L HA 0.556 4.896 4.340 0.000 0.000 0.275 240 L C -0.349 176.290 176.870 -0.385 0.000 1.036 240 L CA -0.837 53.814 54.840 -0.315 0.000 0.807 240 L CB 1.883 43.794 42.059 -0.246 0.000 1.231 240 L HN 0.231 nan 8.230 nan 0.000 0.438 241 I N 3.827 124.048 120.570 -0.581 0.000 2.389 241 I HA 0.443 4.613 4.170 0.000 0.000 0.288 241 I C -0.415 175.533 176.117 -0.283 0.000 0.999 241 I CA -0.429 60.544 61.300 -0.545 0.000 1.129 241 I CB 1.579 38.996 38.000 -0.972 0.000 1.288 241 I HN 0.378 nan 8.210 nan 0.000 0.444 242 L N 7.098 128.254 121.223 -0.112 0.000 2.362 242 L HA 0.638 4.978 4.340 0.000 0.000 0.271 242 L C -0.124 176.805 176.870 0.099 0.000 1.002 242 L CA -0.328 54.520 54.840 0.013 0.000 0.818 242 L CB 1.697 43.707 42.059 -0.082 0.000 1.298 242 L HN 0.637 nan 8.230 nan 0.000 0.420 243 H N 0.279 119.298 119.070 -0.085 0.000 2.967 243 H HA 0.299 4.855 4.556 0.000 0.000 0.318 243 H C -1.819 173.427 175.328 -0.137 0.000 1.375 243 H CA -0.930 55.042 56.048 -0.126 0.000 1.132 243 H CB 0.631 30.389 29.762 -0.008 0.000 1.848 243 H HN 0.369 nan 8.280 nan 0.000 0.524 244 Y N 2.235 122.495 120.300 -0.067 0.000 2.600 244 Y HA 0.122 4.672 4.550 0.000 0.000 0.351 244 Y C 1.947 177.693 175.900 -0.255 0.000 1.042 244 Y CA 0.523 58.540 58.100 -0.138 0.000 1.333 244 Y CB 0.846 39.288 38.460 -0.029 0.000 1.172 244 Y HN 0.705 nan 8.280 nan 0.000 0.517 245 S N -0.294 115.229 115.700 -0.294 0.000 2.368 245 S HA -0.117 4.354 4.470 0.000 0.000 0.225 245 S C 0.262 174.850 174.600 -0.020 0.000 1.030 245 S CA 0.621 58.667 58.200 -0.258 0.000 0.999 245 S CB -0.239 62.873 63.200 -0.145 0.000 0.844 245 S HN 0.508 nan 8.310 nan 0.000 0.459 246 D N 3.952 124.367 120.400 0.025 0.000 2.455 246 D HA 0.125 4.765 4.640 0.000 0.000 0.241 246 D C 0.015 176.338 176.300 0.037 0.000 1.138 246 D CA 0.436 54.455 54.000 0.033 0.000 0.877 246 D CB -0.138 40.678 40.800 0.028 0.000 1.187 246 D HN 0.483 nan 8.370 nan 0.000 0.451 247 N N -0.279 118.440 118.700 0.031 0.000 2.629 247 N HA -0.178 4.562 4.740 0.000 0.000 0.278 247 N C -0.987 174.561 175.510 0.062 0.000 1.102 247 N CA 0.578 53.649 53.050 0.034 0.000 0.759 247 N CB -1.560 36.934 38.487 0.012 0.000 0.911 247 N HN 0.455 nan 8.380 nan 0.000 0.553 248 A N 1.010 123.877 122.820 0.078 0.000 2.287 248 A HA 0.518 4.838 4.320 0.000 0.000 0.317 248 A C -0.059 177.576 177.584 0.086 0.000 1.220 248 A CA -0.822 51.285 52.037 0.118 0.000 0.835 248 A CB 0.756 19.864 19.000 0.180 0.000 1.180 248 A HN 0.418 nan 8.150 nan 0.000 0.500 249 D N 1.396 121.842 120.400 0.077 0.000 2.631 249 D HA -0.036 4.604 4.640 0.000 0.000 0.225 249 D C 1.061 177.395 176.300 0.056 0.000 1.189 249 D CA 1.175 55.209 54.000 0.057 0.000 0.871 249 D CB 0.595 41.426 40.800 0.052 0.000 1.224 249 D HN 0.797 nan 8.370 nan 0.000 0.510 250 E N 0.134 120.361 120.200 0.045 0.000 2.285 250 E HA -0.210 4.140 4.350 0.000 0.000 0.194 250 E C 1.484 178.111 176.600 0.045 0.000 0.997 250 E CA 0.954 57.380 56.400 0.044 0.000 0.845 250 E CB -0.003 29.720 29.700 0.039 0.000 0.782 250 E HN 0.553 nan 8.360 nan 0.000 0.491 251 Q N 0.027 119.852 119.800 0.043 0.000 2.046 251 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 251 Q C 1.980 178.006 176.000 0.043 0.000 0.975 251 Q CA 2.068 57.897 55.803 0.042 0.000 0.836 251 Q CB -0.036 28.721 28.738 0.031 0.000 0.896 251 Q HN 0.371 nan 8.270 nan 0.000 0.428 252 T N 1.073 115.651 114.554 0.041 0.000 2.720 252 T HA -0.153 4.197 4.350 0.000 0.000 0.268 252 T C 1.592 176.299 174.700 0.012 0.000 1.037 252 T CA 1.348 63.471 62.100 0.040 0.000 1.144 252 T CB -0.071 68.838 68.868 0.068 0.000 0.864 252 T HN 0.235 nan 8.240 nan 0.000 0.444 253 K N 0.838 121.253 120.400 0.025 0.000 2.057 253 K HA -0.046 4.275 4.320 0.000 0.000 0.206 253 K C 2.469 179.064 176.600 -0.008 0.000 1.050 253 K CA 1.031 57.318 56.287 -0.000 0.000 0.935 253 K CB -0.084 32.431 32.500 0.026 0.000 0.715 253 K HN 0.374 nan 8.250 nan 0.000 0.439 254 E N 0.054 120.275 120.200 0.035 0.000 2.110 254 E HA -0.183 4.167 4.350 0.000 0.000 0.193 254 E C 1.847 178.498 176.600 0.085 0.000 0.988 254 E CA 0.948 57.390 56.400 0.070 0.000 0.804 254 E CB -0.059 29.686 29.700 0.075 0.000 0.745 254 E HN 0.183 nan 8.360 nan 0.000 0.458 255 F N 1.518 121.356 119.950 -0.186 0.000 2.113 255 F HA -0.191 4.336 4.527 0.000 0.000 0.297 255 F C 2.088 177.756 175.800 -0.220 0.000 1.103 255 F CA 0.920 58.632 58.000 -0.479 0.000 1.248 255 F CB -0.224 38.406 39.000 -0.616 0.000 0.999 255 F HN -0.054 nan 8.300 nan 0.000 0.475 256 I N 0.752 121.144 120.570 -0.296 0.000 2.194 256 I HA -0.330 3.840 4.170 0.000 0.000 0.246 256 I C 2.689 178.590 176.117 -0.359 0.000 1.093 256 I CA 1.609 62.687 61.300 -0.371 0.000 1.355 256 I CB -1.978 35.794 38.000 -0.380 0.000 1.046 256 I HN 0.243 nan 8.210 nan 0.000 0.413 257 A N 0.503 123.194 122.820 -0.216 0.000 1.902 257 A HA -0.271 4.050 4.320 0.000 0.000 0.217 257 A C 2.290 179.811 177.584 -0.104 0.000 1.181 257 A CA 1.481 53.424 52.037 -0.155 0.000 0.623 257 A CB -1.096 17.877 19.000 -0.044 0.000 0.818 257 A HN 0.414 nan 8.150 nan 0.000 0.443 258 F N 0.757 120.608 119.950 -0.165 0.000 2.126 258 F HA -0.168 4.359 4.527 0.000 0.000 0.299 258 F C 1.793 177.473 175.800 -0.201 0.000 1.096 258 F CA 1.764 59.705 58.000 -0.099 0.000 1.255 258 F CB -0.337 38.696 39.000 0.054 0.000 0.997 258 F HN 0.138 nan 8.300 nan 0.000 0.479 259 L N 0.065 120.953 121.223 -0.558 0.000 2.265 259 L HA -0.209 4.131 4.340 0.000 0.000 0.215 259 L C 1.995 178.656 176.870 -0.349 0.000 1.117 259 L CA 1.449 55.970 54.840 -0.533 0.000 0.782 259 L CB -0.577 41.302 42.059 -0.300 0.000 0.914 259 L HN 0.159 nan 8.230 nan 0.000 0.441 260 K N -0.518 119.658 120.400 -0.373 0.000 2.393 260 K HA 0.045 4.365 4.320 0.000 0.000 0.193 260 K C 1.056 177.522 176.600 -0.223 0.000 1.026 260 K CA 0.003 56.104 56.287 -0.310 0.000 1.064 260 K CB 0.253 32.500 32.500 -0.421 0.000 0.833 260 K HN 0.280 nan 8.250 nan 0.000 0.521 261 S N 0.678 116.227 115.700 -0.252 0.000 2.608 261 S HA 0.083 4.553 4.470 0.000 0.000 0.261 261 S C 1.033 175.555 174.600 -0.131 0.000 1.314 261 S CA -0.636 57.472 58.200 -0.154 0.000 0.992 261 S CB 1.047 64.190 63.200 -0.095 0.000 0.935 261 S HN 0.006 nan 8.310 nan 0.000 0.564 262 E N 1.105 121.269 120.200 -0.059 0.000 2.150 262 E HA -0.096 4.254 4.350 0.000 0.000 0.193 262 E C 2.393 178.979 176.600 -0.024 0.000 0.985 262 E CA 1.462 57.843 56.400 -0.032 0.000 0.814 262 E CB -0.748 28.950 29.700 -0.004 0.000 0.752 262 E HN 0.843 nan 8.360 nan 0.000 0.466 263 S N 0.985 116.680 115.700 -0.008 0.000 2.368 263 S HA -0.049 4.421 4.470 0.000 0.000 0.224 263 S C 2.270 176.854 174.600 -0.026 0.000 1.029 263 S CA 1.098 59.322 58.200 0.040 0.000 0.988 263 S CB -0.223 63.071 63.200 0.157 0.000 0.838 263 S HN 0.234 nan 8.310 nan 0.000 0.462 264 A N 2.592 125.265 122.820 -0.245 0.000 1.877 264 A HA -0.067 4.253 4.320 0.000 0.000 0.216 264 A C 2.261 179.765 177.584 -0.134 0.000 1.186 264 A CA 1.638 53.467 52.037 -0.347 0.000 0.620 264 A CB -0.681 17.878 19.000 -0.734 0.000 0.822 264 A HN 0.620 nan 8.150 nan 0.000 0.443 265 K N -0.427 119.910 120.400 -0.105 0.000 2.103 265 K HA -0.191 4.129 4.320 0.000 0.000 0.207 265 K C 2.145 178.757 176.600 0.020 0.000 1.048 265 K CA 1.709 57.977 56.287 -0.032 0.000 0.930 265 K CB -0.146 32.336 32.500 -0.030 0.000 0.716 265 K HN 0.444 nan 8.250 nan 0.000 0.444 266 K N 1.228 121.643 120.400 0.025 0.000 2.057 266 K HA -0.092 4.228 4.320 0.000 0.000 0.207 266 K C 1.957 178.618 176.600 0.102 0.000 1.049 266 K CA 0.983 57.304 56.287 0.056 0.000 0.931 266 K CB -0.012 32.521 32.500 0.055 0.000 0.714 266 K HN 0.019 nan 8.250 nan 0.000 0.440 267 L N 0.288 121.583 121.223 0.121 0.000 2.027 267 L HA -0.134 4.206 4.340 0.000 0.000 0.206 267 L C 2.243 179.280 176.870 0.278 0.000 1.074 267 L CA 1.045 56.014 54.840 0.215 0.000 0.745 267 L CB -0.341 41.825 42.059 0.178 0.000 0.898 267 L HN 0.182 nan 8.230 nan 0.000 0.433 268 I N -0.878 119.799 120.570 0.178 0.000 2.194 268 I HA -0.314 3.856 4.170 0.000 0.000 0.246 268 I C 2.373 178.652 176.117 0.271 0.000 1.093 268 I CA 1.273 62.716 61.300 0.238 0.000 1.355 268 I CB -0.296 37.784 38.000 0.133 0.000 1.046 268 I HN 0.023 nan 8.210 nan 0.000 0.413 269 V N 0.113 120.125 119.914 0.163 0.000 2.453 269 V HA -0.227 3.893 4.120 0.000 0.000 0.247 269 V C 2.307 178.447 176.094 0.076 0.000 1.048 269 V CA 1.615 63.976 62.300 0.102 0.000 1.049 269 V CB -0.508 31.352 31.823 0.061 0.000 0.672 269 V HN 0.388 nan 8.190 nan 0.000 0.457 270 E N -0.712 119.555 120.200 0.110 0.000 2.118 270 E HA -0.238 4.112 4.350 0.000 0.000 0.195 270 E C 1.804 178.370 176.600 -0.057 0.000 0.992 270 E CA 1.627 58.046 56.400 0.032 0.000 0.804 270 E CB -0.149 29.595 29.700 0.073 0.000 0.741 270 E HN 0.731 nan 8.360 nan 0.000 0.458 271 Y N -1.159 119.145 120.300 0.007 0.000 2.529 271 Y HA 0.124 4.674 4.550 0.000 0.000 0.290 271 Y C 1.496 177.223 175.900 -0.290 0.000 1.177 271 Y CA 0.732 58.810 58.100 -0.036 0.000 1.305 271 Y CB 0.961 39.494 38.460 0.121 0.000 1.047 271 Y HN 0.159 nan 8.280 nan 0.000 0.522 272 G N -1.941 106.742 108.800 -0.196 0.000 2.184 272 G HA2 -0.252 3.708 3.960 0.000 0.000 0.206 272 G HA3 -0.252 3.708 3.960 0.000 0.000 0.206 272 G C -0.196 174.433 174.900 -0.453 0.000 0.995 272 G CA -0.512 44.374 45.100 -0.358 0.000 0.651 272 G HN 0.222 nan 8.290 nan 0.000 0.511 273 Y N -0.166 120.159 120.300 0.042 0.000 2.392 273 Y HA 0.789 5.339 4.550 0.000 0.000 0.323 273 Y C 1.087 176.972 175.900 -0.026 0.000 1.291 273 Y CA -1.018 57.061 58.100 -0.036 0.000 1.345 273 Y CB 0.583 38.988 38.460 -0.091 0.000 1.320 273 Y HN 0.116 nan 8.280 nan 0.000 0.518 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.277 63.100 0.295 0.000 0.800 276 P CB 0.000 31.852 31.700 0.253 0.000 0.726