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 3gpj_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.361 176.300 0.101 0.000 1.140 -1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 -1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 I N 1.438 121.945 120.570 -0.104 0.000 2.312 2 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 2 I C -0.470 175.565 176.117 -0.138 0.000 1.008 2 I CA -0.533 60.656 61.300 -0.185 0.000 1.226 2 I CB 0.985 38.703 38.000 -0.471 0.000 1.371 2 I HN 0.126 nan 8.210 nan 0.000 0.468 3 I N 8.208 128.735 120.570 -0.073 0.000 2.437 3 I HA 0.430 4.600 4.170 -0.000 0.000 0.279 3 I C -0.243 175.855 176.117 -0.032 0.000 1.028 3 I CA -0.334 60.945 61.300 -0.035 0.000 1.142 3 I CB 1.295 39.327 38.000 0.054 0.000 1.266 3 I HN 0.398 nan 8.210 nan 0.000 0.461 4 L N 4.771 125.963 121.223 -0.052 0.000 2.333 4 L HA 0.930 5.270 4.340 -0.000 0.000 0.269 4 L C 0.275 177.141 176.870 -0.007 0.000 1.010 4 L CA -0.663 54.162 54.840 -0.024 0.000 0.818 4 L CB 2.564 44.599 42.059 -0.039 0.000 1.306 4 L HN 0.628 nan 8.230 nan 0.000 0.430 5 G N 2.126 110.944 108.800 0.030 0.000 2.753 5 G HA2 0.638 4.598 3.960 -0.000 0.000 0.295 5 G HA3 0.638 4.598 3.960 -0.000 0.000 0.295 5 G C -1.966 172.971 174.900 0.062 0.000 1.437 5 G CA -0.267 44.851 45.100 0.030 0.000 1.094 5 G HN 0.522 nan 8.290 nan 0.000 0.540 6 I N 1.729 122.337 120.570 0.063 0.000 2.534 6 I HA 0.598 4.768 4.170 -0.000 0.000 0.288 6 I C -0.471 175.708 176.117 0.104 0.000 1.077 6 I CA -1.149 60.210 61.300 0.098 0.000 1.051 6 I CB 1.764 39.838 38.000 0.124 0.000 1.234 6 I HN 0.512 nan 8.210 nan 0.000 0.425 7 R N 7.955 128.515 120.500 0.101 0.000 2.198 7 R HA 0.577 4.917 4.340 -0.000 0.000 0.339 7 R C -0.908 175.544 176.300 0.253 0.000 1.020 7 R CA -0.463 55.711 56.100 0.123 0.000 0.864 7 R CB 1.071 31.395 30.300 0.041 0.000 1.105 7 R HN 0.573 nan 8.270 nan 0.000 0.463 8 V N 1.610 121.648 119.914 0.206 0.000 3.438 8 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 8 V C -0.024 176.146 176.094 0.128 0.000 1.148 8 V CA -1.019 61.395 62.300 0.189 0.000 0.994 8 V CB 0.860 32.763 31.823 0.134 0.000 1.236 8 V HN 0.800 nan 8.190 nan 0.000 0.455 9 Q N 0.885 120.733 119.800 0.079 0.000 2.478 9 Q HA 0.012 4.352 4.340 -0.000 0.000 0.323 9 Q C 0.854 176.913 176.000 0.097 0.000 1.087 9 Q CA 1.525 57.366 55.803 0.064 0.000 1.056 9 Q CB -0.598 28.163 28.738 0.037 0.000 1.018 9 Q HN 0.805 nan 8.270 nan 0.000 0.387 10 K N 1.420 121.765 120.400 -0.092 0.000 8.712 10 K HA -0.372 3.948 4.320 -0.000 0.000 0.470 10 K C 0.238 176.765 176.600 -0.121 0.000 0.547 10 K CA 2.390 58.622 56.287 -0.092 0.000 1.579 10 K CB -1.611 30.827 32.500 -0.103 0.000 0.837 10 K HN 0.852 nan 8.250 nan 0.000 1.053 11 S N 0.029 115.826 115.700 0.163 0.000 2.718 11 S HA 0.637 5.107 4.470 -0.000 0.000 0.300 11 S C -0.329 174.351 174.600 0.134 0.000 1.117 11 S CA -1.063 57.230 58.200 0.155 0.000 1.002 11 S CB 2.408 65.655 63.200 0.078 0.000 1.092 11 S HN 0.142 nan 8.310 nan 0.000 0.542 12 V N 1.503 121.489 119.914 0.119 0.000 2.487 12 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 12 V C -0.630 175.504 176.094 0.066 0.000 1.028 12 V CA -0.653 61.700 62.300 0.089 0.000 0.860 12 V CB 1.221 33.092 31.823 0.081 0.000 0.991 12 V HN 0.837 nan 8.190 nan 0.000 0.427 13 I N 5.743 126.346 120.570 0.055 0.000 2.377 13 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 13 I C -0.662 175.456 176.117 0.002 0.000 0.987 13 I CA -0.448 60.867 61.300 0.025 0.000 1.185 13 I CB 1.509 39.527 38.000 0.031 0.000 1.341 13 I HN 0.302 nan 8.210 nan 0.000 0.455 14 L N 5.931 127.137 121.223 -0.027 0.000 2.333 14 L HA 0.742 5.082 4.340 -0.000 0.000 0.280 14 L C -0.175 176.632 176.870 -0.104 0.000 1.004 14 L CA -0.611 54.202 54.840 -0.046 0.000 0.820 14 L CB 1.881 43.923 42.059 -0.028 0.000 1.247 14 L HN 0.668 nan 8.230 nan 0.000 0.416 15 A N 2.383 125.130 122.820 -0.121 0.000 2.342 15 A HA 0.876 5.196 4.320 -0.000 0.000 0.323 15 A C -0.620 176.873 177.584 -0.152 0.000 1.125 15 A CA -0.434 51.494 52.037 -0.182 0.000 0.785 15 A CB 1.413 20.286 19.000 -0.211 0.000 1.221 15 A HN 0.608 nan 8.150 nan 0.000 0.463 16 S N 1.014 116.620 115.700 -0.156 0.000 2.614 16 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 16 S C -0.163 174.371 174.600 -0.109 0.000 1.161 16 S CA -0.519 57.595 58.200 -0.143 0.000 0.969 16 S CB 1.484 64.590 63.200 -0.157 0.000 1.059 16 S HN 1.344 nan 8.310 nan 0.000 0.482 17 S N 2.319 117.951 115.700 -0.115 0.000 2.558 17 S HA 0.102 4.572 4.470 -0.000 0.000 0.291 17 S C 0.466 175.095 174.600 0.048 0.000 1.306 17 S CA -0.277 57.922 58.200 -0.001 0.000 1.056 17 S CB 0.245 63.440 63.200 -0.008 0.000 0.836 17 S HN 0.734 nan 8.310 nan 0.000 0.504 18 K N 1.046 121.513 120.400 0.112 0.000 2.417 18 K HA 0.250 4.570 4.320 -0.000 0.000 0.196 18 K C 0.527 177.174 176.600 0.078 0.000 1.023 18 K CA 0.212 56.542 56.287 0.072 0.000 1.122 18 K CB 0.226 32.768 32.500 0.071 0.000 0.850 18 K HN 0.729 nan 8.250 nan 0.000 0.521 19 A N 1.328 124.214 122.820 0.110 0.000 2.331 19 A HA 0.415 4.735 4.320 -0.000 0.000 0.283 19 A C -0.238 177.391 177.584 0.076 0.000 1.142 19 A CA -0.399 51.694 52.037 0.093 0.000 0.812 19 A CB 0.757 19.830 19.000 0.122 0.000 1.074 19 A HN 0.013 nan 8.150 nan 0.000 0.497 20 V N 3.367 123.317 119.914 0.061 0.000 2.357 20 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 20 V C -0.197 175.926 176.094 0.049 0.000 1.015 20 V CA -0.304 62.030 62.300 0.057 0.000 0.827 20 V CB 1.231 33.086 31.823 0.053 0.000 1.018 20 V HN 0.933 nan 8.190 nan 0.000 0.432 21 T N 5.232 119.817 114.554 0.052 0.000 2.797 21 T HA 0.551 4.901 4.350 -0.000 0.000 0.279 21 T C -0.159 174.564 174.700 0.039 0.000 0.991 21 T CA -0.710 61.416 62.100 0.043 0.000 0.979 21 T CB 1.352 70.248 68.868 0.046 0.000 0.943 21 T HN 0.309 nan 8.240 nan 0.000 0.444 22 R N 2.446 122.965 120.500 0.032 0.000 2.310 22 R HA 0.557 4.897 4.340 -0.000 0.000 0.316 22 R C 1.100 177.414 176.300 0.024 0.000 1.004 22 R CA 0.013 56.130 56.100 0.028 0.000 0.900 22 R CB 0.683 30.999 30.300 0.026 0.000 1.152 22 R HN 1.045 nan 8.270 nan 0.000 0.513 23 G N 3.315 112.129 108.800 0.024 0.000 2.675 23 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.312 23 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.312 23 G C 0.859 175.770 174.900 0.019 0.000 1.186 23 G CA 0.493 45.605 45.100 0.020 0.000 0.965 23 G HN 0.557 nan 8.290 nan 0.000 0.548 24 I N 1.380 121.959 120.570 0.015 0.000 2.852 24 I HA 0.281 4.451 4.170 -0.000 0.000 0.264 24 I C 0.672 176.797 176.117 0.013 0.000 1.179 24 I CA 1.207 62.515 61.300 0.013 0.000 1.480 24 I CB -0.013 37.993 38.000 0.009 0.000 1.111 24 I HN 0.317 nan 8.210 nan 0.000 0.441 25 S N 0.500 116.208 115.700 0.015 0.000 2.509 25 S HA 0.404 4.874 4.470 -0.000 0.000 0.297 25 S C -0.355 174.256 174.600 0.019 0.000 1.118 25 S CA -0.581 57.628 58.200 0.014 0.000 1.074 25 S CB 2.262 65.469 63.200 0.013 0.000 1.038 25 S HN -0.059 nan 8.310 nan 0.000 0.498 26 V N 4.474 124.399 119.914 0.018 0.000 2.356 26 V HA 0.138 4.258 4.120 -0.000 0.000 0.258 26 V C 1.057 177.165 176.094 0.022 0.000 1.065 26 V CA -0.039 62.275 62.300 0.022 0.000 0.935 26 V CB -0.071 31.763 31.823 0.018 0.000 1.061 26 V HN 0.842 nan 8.190 nan 0.000 0.484 27 L N 3.179 124.418 121.223 0.026 0.000 2.156 27 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 27 L C 1.157 178.043 176.870 0.027 0.000 1.095 27 L CA 1.235 56.090 54.840 0.025 0.000 0.770 27 L CB -0.086 41.990 42.059 0.028 0.000 0.914 27 L HN 0.506 nan 8.230 nan 0.000 0.439 28 K N -0.232 120.187 120.400 0.031 0.000 2.527 28 K HA 0.145 4.465 4.320 -0.000 0.000 0.260 28 K C -1.156 175.465 176.600 0.035 0.000 0.937 28 K CA -0.406 55.900 56.287 0.032 0.000 0.826 28 K CB 1.801 34.322 32.500 0.036 0.000 1.359 28 K HN -0.099 nan 8.250 nan 0.000 0.434 29 D N 0.337 120.756 120.400 0.031 0.000 2.513 29 D HA 0.019 4.659 4.640 -0.000 0.000 0.222 29 D C 0.081 176.403 176.300 0.037 0.000 1.210 29 D CA -0.102 53.918 54.000 0.034 0.000 0.825 29 D CB 0.469 41.283 40.800 0.024 0.000 1.037 29 D HN 0.328 nan 8.370 nan 0.000 0.506 30 S N -1.061 114.660 115.700 0.034 0.000 2.952 30 S HA 0.151 4.621 4.470 -0.000 0.000 0.251 30 S C -0.102 174.514 174.600 0.028 0.000 1.021 30 S CA -0.703 57.515 58.200 0.031 0.000 1.067 30 S CB 0.091 63.307 63.200 0.027 0.000 1.002 30 S HN -0.020 nan 8.310 nan 0.000 0.574 31 D N 2.692 123.111 120.400 0.031 0.000 2.458 31 D HA 0.200 4.840 4.640 -0.000 0.000 0.243 31 D C -0.708 175.593 176.300 0.001 0.000 1.146 31 D CA 0.550 54.566 54.000 0.027 0.000 0.877 31 D CB 0.693 41.516 40.800 0.037 0.000 1.176 31 D HN 0.165 nan 8.370 nan 0.000 0.461 32 D N 3.222 123.619 120.400 -0.004 0.000 2.467 32 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 32 D C -0.481 175.754 176.300 -0.109 0.000 1.103 32 D CA -0.485 53.489 54.000 -0.044 0.000 0.886 32 D CB 0.422 41.212 40.800 -0.016 0.000 1.025 32 D HN 0.294 nan 8.370 nan 0.000 0.514 33 K N 2.180 122.435 120.400 -0.242 0.000 3.216 33 K HA 0.137 4.457 4.320 -0.000 0.000 0.277 33 K C 0.114 176.102 176.600 -1.020 0.000 1.246 33 K CA 0.036 55.940 56.287 -0.638 0.000 1.227 33 K CB 0.358 32.546 32.500 -0.520 0.000 1.487 33 K HN 0.158 nan 8.250 nan 0.000 0.341 34 T N -0.018 114.233 114.554 -0.505 0.000 2.900 34 T HA 0.461 4.811 4.350 -0.000 0.000 0.303 34 T C -1.541 173.245 174.700 0.142 0.000 1.142 34 T CA -0.892 61.080 62.100 -0.214 0.000 1.007 34 T CB 1.095 69.891 68.868 -0.120 0.000 1.156 34 T HN 0.078 nan 8.240 nan 0.000 0.490 35 R N 2.452 123.089 120.500 0.229 0.000 2.621 35 R HA 0.320 4.660 4.340 -0.000 0.000 0.284 35 R C -0.965 175.396 176.300 0.101 0.000 0.998 35 R CA -0.731 55.483 56.100 0.190 0.000 0.895 35 R CB 1.890 32.320 30.300 0.218 0.000 1.195 35 R HN 0.740 nan 8.270 nan 0.000 0.450 36 Q N 3.712 123.545 119.800 0.055 0.000 2.322 36 Q HA 0.238 4.578 4.340 -0.000 0.000 0.256 36 Q C 0.272 176.279 176.000 0.013 0.000 0.960 36 Q CA -0.141 55.678 55.803 0.027 0.000 0.934 36 Q CB 0.874 29.615 28.738 0.005 0.000 1.200 36 Q HN 0.645 nan 8.270 nan 0.000 0.435 37 L N 2.244 123.475 121.223 0.012 0.000 2.270 37 L HA 0.107 4.447 4.340 -0.000 0.000 0.210 37 L C 0.604 177.462 176.870 -0.020 0.000 1.104 37 L CA 0.373 55.206 54.840 -0.011 0.000 0.804 37 L CB -0.088 41.967 42.059 -0.007 0.000 0.937 37 L HN 0.713 nan 8.230 nan 0.000 0.450 38 S N -3.488 112.206 115.700 -0.010 0.000 2.595 38 S HA 0.281 4.751 4.470 -0.000 0.000 0.270 38 S C -2.431 172.148 174.600 -0.035 0.000 1.145 38 S CA -0.973 57.219 58.200 -0.013 0.000 0.825 38 S CB 1.238 64.438 63.200 0.001 0.000 1.107 38 S HN -0.253 nan 8.310 nan 0.000 0.461 39 P HA -0.177 nan 4.420 nan 0.000 0.218 39 P C 0.252 177.275 177.300 -0.461 0.000 1.147 39 P CA 1.818 64.764 63.100 -0.256 0.000 0.827 39 P CB -0.414 31.125 31.700 -0.269 0.000 0.778 40 H N -2.553 116.531 119.070 0.024 0.000 2.649 40 H HA 0.336 4.892 4.556 -0.000 0.000 0.258 40 H C -0.378 174.989 175.328 0.065 0.000 1.165 40 H CA -0.112 55.971 56.048 0.059 0.000 1.006 40 H CB 0.455 30.274 29.762 0.095 0.000 1.743 40 H HN -0.087 nan 8.280 nan 0.000 0.609 41 T N 1.585 116.202 114.554 0.103 0.000 2.949 41 T HA 0.366 4.716 4.350 -0.000 0.000 0.300 41 T C -1.290 173.447 174.700 0.062 0.000 0.988 41 T CA -0.542 61.612 62.100 0.089 0.000 0.993 41 T CB 1.661 70.568 68.868 0.065 0.000 0.984 41 T HN 0.036 nan 8.240 nan 0.000 0.442 42 L N 3.787 125.054 121.223 0.074 0.000 2.346 42 L HA 0.821 5.161 4.340 -0.000 0.000 0.276 42 L C -0.924 175.998 176.870 0.086 0.000 1.006 42 L CA -0.746 54.132 54.840 0.064 0.000 0.817 42 L CB 1.767 43.853 42.059 0.045 0.000 1.272 42 L HN 0.752 nan 8.230 nan 0.000 0.421 43 M N 4.088 123.749 119.600 0.102 0.000 2.197 43 M HA 0.531 5.011 4.480 -0.000 0.000 0.301 43 M C -0.970 175.423 176.300 0.154 0.000 0.987 43 M CA -0.388 55.000 55.300 0.147 0.000 0.921 43 M CB 1.682 34.388 32.600 0.177 0.000 1.569 43 M HN 0.781 nan 8.290 nan 0.000 0.431 44 S N 4.321 120.076 115.700 0.092 0.000 2.578 44 S HA 0.849 5.319 4.470 -0.000 0.000 0.283 44 S C -0.761 173.870 174.600 0.053 0.000 1.195 44 S CA -0.612 57.548 58.200 -0.067 0.000 1.050 44 S CB 0.942 64.101 63.200 -0.067 0.000 1.012 44 S HN 0.600 nan 8.310 nan 0.000 0.511 45 F N -1.363 118.625 119.950 0.064 0.000 2.613 45 F HA 0.962 5.489 4.527 0.000 0.000 0.310 45 F C -0.653 175.163 175.800 0.027 0.000 1.085 45 F CA -1.345 56.688 58.000 0.056 0.000 0.945 45 F CB 1.234 40.281 39.000 0.078 0.000 1.298 45 F HN 0.913 nan 8.300 nan 0.000 0.455 46 A N 0.953 123.911 122.820 0.230 0.000 2.566 46 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 46 A C -0.410 177.204 177.584 0.050 0.000 1.059 46 A CA -0.091 52.021 52.037 0.125 0.000 0.691 46 A CB 1.198 20.220 19.000 0.038 0.000 1.282 46 A HN 2.363 nan 8.150 nan 0.000 0.401 47 G N 0.139 108.962 108.800 0.038 0.000 2.455 47 G HA2 0.475 4.435 3.960 -0.000 0.000 0.223 47 G HA3 0.475 4.435 3.960 -0.000 0.000 0.223 47 G C -0.806 174.088 174.900 -0.011 0.000 1.226 47 G CA 0.025 45.105 45.100 -0.033 0.000 0.948 47 G HN 1.141 nan 8.290 nan 0.000 0.478 48 E N 0.877 121.058 120.200 -0.032 0.000 2.437 48 E HA 0.512 4.862 4.350 -0.000 0.000 0.263 48 E C 1.589 178.204 176.600 0.025 0.000 1.030 48 E CA 1.122 57.515 56.400 -0.012 0.000 0.934 48 E CB 1.035 30.721 29.700 -0.023 0.000 0.943 48 E HN 1.222 nan 8.360 nan 0.000 0.444 49 A N 3.872 126.707 122.820 0.026 0.000 1.881 49 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 49 A C 1.913 179.526 177.584 0.048 0.000 1.215 49 A CA 2.542 54.603 52.037 0.040 0.000 0.648 49 A CB -1.379 17.640 19.000 0.031 0.000 0.832 49 A HN 0.733 nan 8.150 nan 0.000 0.455 50 G N -1.087 107.739 108.800 0.043 0.000 2.447 50 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.211 50 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.211 50 G C 1.048 175.995 174.900 0.078 0.000 1.184 50 G CA 1.005 46.137 45.100 0.053 0.000 0.813 50 G HN 0.431 nan 8.290 nan 0.000 0.540 51 D N 0.554 121.017 120.400 0.106 0.000 2.170 51 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 51 D C 2.394 178.757 176.300 0.105 0.000 1.004 51 D CA 1.647 55.777 54.000 0.216 0.000 0.860 51 D CB -0.892 40.037 40.800 0.214 0.000 0.931 51 D HN 0.268 nan 8.370 nan 0.000 0.448 52 T N 0.184 114.756 114.554 0.030 0.000 2.536 52 T HA -0.206 4.144 4.350 -0.000 0.000 0.263 52 T C 2.070 176.577 174.700 -0.321 0.000 1.115 52 T CA 2.362 64.428 62.100 -0.056 0.000 1.180 52 T CB -0.496 68.423 68.868 0.085 0.000 0.864 52 T HN -0.022 nan 8.240 nan 0.000 0.419 53 V N 1.837 121.608 119.914 -0.238 0.000 2.283 53 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 53 V C 2.920 178.894 176.094 -0.200 0.000 1.039 53 V CA 1.762 63.868 62.300 -0.324 0.000 1.016 53 V CB -0.750 31.019 31.823 -0.090 0.000 0.650 53 V HN 0.483 nan 8.190 nan 0.000 0.449 54 Q N -0.717 119.054 119.800 -0.049 0.000 2.118 54 Q HA -0.297 4.043 4.340 -0.000 0.000 0.211 54 Q C 2.122 178.105 176.000 -0.029 0.000 0.998 54 Q CA 2.547 58.372 55.803 0.036 0.000 0.872 54 Q CB -0.610 28.233 28.738 0.175 0.000 0.925 54 Q HN 0.714 nan 8.270 nan 0.000 0.414 55 F N 0.488 120.213 119.950 -0.376 0.000 2.128 55 F HA -0.121 4.406 4.527 0.000 0.000 0.295 55 F C 2.239 177.857 175.800 -0.303 0.000 1.100 55 F CA 1.246 58.868 58.000 -0.630 0.000 1.260 55 F CB -0.194 38.243 39.000 -0.938 0.000 1.009 55 F HN 0.059 nan 8.300 nan 0.000 0.476 56 A N 0.491 123.081 122.820 -0.384 0.000 1.865 56 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 56 A C 2.093 179.509 177.584 -0.280 0.000 1.191 56 A CA 2.075 53.857 52.037 -0.424 0.000 0.623 56 A CB -1.016 17.546 19.000 -0.730 0.000 0.826 56 A HN 0.571 nan 8.150 nan 0.000 0.444 57 E N -1.619 118.463 120.200 -0.196 0.000 2.077 57 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 57 E C 1.919 178.468 176.600 -0.086 0.000 0.989 57 E CA 1.509 57.852 56.400 -0.096 0.000 0.800 57 E CB -0.411 29.264 29.700 -0.042 0.000 0.746 57 E HN 0.803 nan 8.360 nan 0.000 0.452 58 Y N 1.915 122.097 120.300 -0.198 0.000 2.081 58 Y HA -0.275 4.275 4.550 -0.000 0.000 0.280 58 Y C 2.103 177.902 175.900 -0.169 0.000 1.163 58 Y CA 1.456 59.460 58.100 -0.159 0.000 1.135 58 Y CB -0.250 38.103 38.460 -0.179 0.000 0.970 58 Y HN -0.056 nan 8.280 nan 0.000 0.498 59 I N 1.027 121.314 120.570 -0.471 0.000 2.208 59 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 59 I C 2.540 178.503 176.117 -0.256 0.000 1.097 59 I CA 1.923 62.975 61.300 -0.414 0.000 1.363 59 I CB -1.516 36.216 38.000 -0.446 0.000 1.051 59 I HN 0.493 nan 8.210 nan 0.000 0.413 60 Q N 0.761 120.438 119.800 -0.204 0.000 2.002 60 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 60 Q C 2.352 178.266 176.000 -0.144 0.000 0.988 60 Q CA 2.497 58.222 55.803 -0.130 0.000 0.843 60 Q CB -0.084 28.605 28.738 -0.081 0.000 0.908 60 Q HN 0.463 nan 8.270 nan 0.000 0.420 61 A N 0.966 123.692 122.820 -0.155 0.000 1.884 61 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 61 A C 1.803 179.285 177.584 -0.171 0.000 1.197 61 A CA 2.210 54.168 52.037 -0.133 0.000 0.637 61 A CB -1.191 17.744 19.000 -0.108 0.000 0.827 61 A HN 0.593 nan 8.150 nan 0.000 0.450 62 N N -0.321 118.212 118.700 -0.278 0.000 2.149 62 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 62 N C 1.474 176.803 175.510 -0.302 0.000 1.019 62 N CA 1.538 54.410 53.050 -0.297 0.000 0.857 62 N CB -0.208 38.055 38.487 -0.374 0.000 0.997 62 N HN 0.434 nan 8.380 nan 0.000 0.426 63 I N 1.029 121.431 120.570 -0.279 0.000 2.252 63 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 63 I C 1.908 177.970 176.117 -0.093 0.000 1.102 63 I CA 1.250 62.413 61.300 -0.229 0.000 1.385 63 I CB -1.071 36.825 38.000 -0.173 0.000 1.064 63 I HN 0.316 nan 8.210 nan 0.000 0.414 64 Q N 0.110 119.862 119.800 -0.079 0.000 2.079 64 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 64 Q C 2.288 178.275 176.000 -0.022 0.000 0.974 64 Q CA 1.129 56.910 55.803 -0.038 0.000 0.840 64 Q CB -0.296 28.417 28.738 -0.041 0.000 0.898 64 Q HN 0.321 nan 8.270 nan 0.000 0.430 65 L N -0.081 121.117 121.223 -0.042 0.000 2.042 65 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 65 L C 2.185 179.043 176.870 -0.020 0.000 1.076 65 L CA 1.750 56.568 54.840 -0.036 0.000 0.749 65 L CB -0.585 41.444 42.059 -0.050 0.000 0.893 65 L HN 0.191 nan 8.230 nan 0.000 0.432 66 Y N -0.699 119.521 120.300 -0.134 0.000 2.242 66 Y HA -0.217 4.333 4.550 0.000 0.000 0.291 66 Y C 2.573 178.437 175.900 -0.060 0.000 1.137 66 Y CA 1.759 59.790 58.100 -0.116 0.000 1.181 66 Y CB -0.159 38.194 38.460 -0.179 0.000 0.989 66 Y HN 0.246 nan 8.280 nan 0.000 0.527 67 S N 0.538 116.323 115.700 0.141 0.000 2.356 67 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 67 S C 2.003 176.607 174.600 0.007 0.000 1.032 67 S CA 1.712 59.969 58.200 0.095 0.000 1.005 67 S CB -0.428 62.807 63.200 0.058 0.000 0.867 67 S HN 0.465 nan 8.310 nan 0.000 0.449 68 I N 0.954 121.511 120.570 -0.021 0.000 2.202 68 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 68 I C 2.769 178.842 176.117 -0.074 0.000 1.091 68 I CA 1.093 62.372 61.300 -0.036 0.000 1.368 68 I CB -0.380 37.600 38.000 -0.032 0.000 1.058 68 I HN 0.248 nan 8.210 nan 0.000 0.410 69 R N 1.023 121.450 120.500 -0.121 0.000 2.083 69 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 69 R C 1.677 177.855 176.300 -0.203 0.000 1.137 69 R CA 1.825 57.826 56.100 -0.165 0.000 0.951 69 R CB 0.030 30.201 30.300 -0.215 0.000 0.851 69 R HN 0.175 nan 8.270 nan 0.000 0.434 70 E N 0.170 120.199 120.200 -0.285 0.000 2.474 70 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 70 E C -0.638 175.932 176.600 -0.050 0.000 1.039 70 E CA 0.260 56.521 56.400 -0.231 0.000 0.881 70 E CB 0.225 29.682 29.700 -0.405 0.000 0.970 70 E HN 0.274 nan 8.360 nan 0.000 0.486 71 D N 0.107 120.498 120.400 -0.014 0.000 2.740 71 D HA -0.284 4.356 4.640 -0.000 0.000 0.231 71 D C -1.387 175.019 176.300 0.177 0.000 1.194 71 D CA 0.726 54.757 54.000 0.051 0.000 0.673 71 D CB -1.048 39.767 40.800 0.023 0.000 0.995 71 D HN 0.199 nan 8.370 nan 0.000 0.411 72 Y N -0.474 119.830 120.300 0.006 0.000 2.641 72 Y HA 0.396 4.946 4.550 0.000 0.000 0.333 72 Y C -1.281 174.684 175.900 0.108 0.000 1.174 72 Y CA -1.188 56.944 58.100 0.053 0.000 1.057 72 Y CB 1.281 39.776 38.460 0.059 0.000 1.322 72 Y HN 0.047 nan 8.280 nan 0.000 0.457 73 E N 4.935 124.951 120.200 -0.307 0.000 2.113 73 E HA 0.412 4.762 4.350 -0.000 0.000 0.273 73 E C -1.249 175.185 176.600 -0.277 0.000 0.924 73 E CA -0.569 55.722 56.400 -0.180 0.000 0.764 73 E CB 0.873 30.499 29.700 -0.123 0.000 1.104 73 E HN 0.745 nan 8.360 nan 0.000 0.406 74 L N 3.617 124.779 121.223 -0.102 0.000 2.514 74 L HA 0.011 4.351 4.340 -0.000 0.000 0.280 74 L C 0.684 177.474 176.870 -0.134 0.000 1.223 74 L CA 0.082 54.837 54.840 -0.141 0.000 0.864 74 L CB 0.646 42.519 42.059 -0.310 0.000 1.118 74 L HN 0.687 nan 8.230 nan 0.000 0.494 75 S N 2.992 118.631 115.700 -0.101 0.000 2.569 75 S HA 0.089 4.559 4.470 -0.000 0.000 0.274 75 S C -1.831 172.737 174.600 -0.054 0.000 1.353 75 S CA -1.051 57.107 58.200 -0.071 0.000 1.023 75 S CB 0.664 63.841 63.200 -0.038 0.000 0.876 75 S HN 0.454 nan 8.310 nan 0.000 0.540 76 P HA -0.148 nan 4.420 nan 0.000 0.215 76 P C 1.900 179.172 177.300 -0.047 0.000 1.153 76 P CA 0.903 64.030 63.100 0.045 0.000 0.853 76 P CB -0.031 31.764 31.700 0.158 0.000 0.788 77 Q N 0.083 119.879 119.800 -0.008 0.000 2.045 77 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 77 Q C 2.049 177.915 176.000 -0.223 0.000 0.991 77 Q CA 2.547 58.261 55.803 -0.149 0.000 0.851 77 Q CB -1.081 27.673 28.738 0.025 0.000 0.911 77 Q HN 0.122 nan 8.270 nan 0.000 0.418 78 A N -0.055 122.690 122.820 -0.126 0.000 1.858 78 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 78 A C 2.441 179.950 177.584 -0.126 0.000 1.190 78 A CA 1.872 53.836 52.037 -0.121 0.000 0.617 78 A CB -1.009 17.915 19.000 -0.126 0.000 0.827 78 A HN 0.265 nan 8.150 nan 0.000 0.443 79 V N 1.104 120.937 119.914 -0.135 0.000 2.278 79 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 79 V C 3.076 179.144 176.094 -0.043 0.000 1.062 79 V CA 2.681 64.932 62.300 -0.083 0.000 1.038 79 V CB -1.031 30.750 31.823 -0.070 0.000 0.646 79 V HN 0.864 nan 8.190 nan 0.000 0.447 80 S N -0.809 114.770 115.700 -0.202 0.000 2.383 80 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 80 S C 2.038 176.536 174.600 -0.170 0.000 1.026 80 S CA 1.702 59.742 58.200 -0.267 0.000 0.981 80 S CB -0.501 62.227 63.200 -0.786 0.000 0.818 80 S HN 0.505 nan 8.310 nan 0.000 0.472 81 S N 1.091 116.694 115.700 -0.161 0.000 2.382 81 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 81 S C 1.293 175.897 174.600 0.007 0.000 1.027 81 S CA 1.239 59.394 58.200 -0.074 0.000 0.991 81 S CB -0.634 62.531 63.200 -0.059 0.000 0.823 81 S HN 0.654 nan 8.310 nan 0.000 0.469 82 F N 2.212 122.100 119.950 -0.104 0.000 2.075 82 F HA -0.159 4.368 4.527 0.000 0.000 0.297 82 F C 2.127 177.919 175.800 -0.013 0.000 1.113 82 F CA 1.187 59.145 58.000 -0.071 0.000 1.218 82 F CB -0.361 38.567 39.000 -0.120 0.000 0.984 82 F HN -0.051 nan 8.300 nan 0.000 0.472 83 V N 1.315 121.179 119.914 -0.083 0.000 2.287 83 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 83 V C 2.573 178.653 176.094 -0.023 0.000 1.053 83 V CA 2.375 64.630 62.300 -0.075 0.000 1.027 83 V CB -0.873 30.991 31.823 0.070 0.000 0.646 83 V HN 0.358 nan 8.190 nan 0.000 0.447 84 R N -0.291 120.191 120.500 -0.031 0.000 2.083 84 R HA -0.269 4.071 4.340 -0.000 0.000 0.237 84 R C 2.474 178.744 176.300 -0.051 0.000 1.137 84 R CA 2.355 58.440 56.100 -0.025 0.000 0.951 84 R CB -0.342 29.940 30.300 -0.030 0.000 0.851 84 R HN 0.638 nan 8.270 nan 0.000 0.434 85 Q N 0.151 119.902 119.800 -0.082 0.000 2.045 85 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 85 Q C 1.856 177.803 176.000 -0.087 0.000 0.991 85 Q CA 2.091 57.846 55.803 -0.081 0.000 0.851 85 Q CB 0.029 28.719 28.738 -0.080 0.000 0.911 85 Q HN 0.317 nan 8.270 nan 0.000 0.418 86 E N 0.348 120.453 120.200 -0.159 0.000 2.049 86 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 86 E C 2.159 178.802 176.600 0.071 0.000 1.007 86 E CA 1.334 57.711 56.400 -0.038 0.000 0.809 86 E CB -0.445 29.230 29.700 -0.043 0.000 0.749 86 E HN 0.456 nan 8.360 nan 0.000 0.450 87 L N 0.497 121.751 121.223 0.051 0.000 2.017 87 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 87 L C 2.607 179.441 176.870 -0.062 0.000 1.073 87 L CA 1.262 56.067 54.840 -0.058 0.000 0.745 87 L CB -0.642 41.339 42.059 -0.130 0.000 0.894 87 L HN 0.076 nan 8.230 nan 0.000 0.432 88 A N -0.173 122.611 122.820 -0.060 0.000 1.986 88 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 88 A C 1.387 178.939 177.584 -0.052 0.000 1.171 88 A CA 1.241 53.237 52.037 -0.068 0.000 0.640 88 A CB -0.520 18.447 19.000 -0.055 0.000 0.811 88 A HN 0.306 nan 8.150 nan 0.000 0.451 89 K N 0.189 120.572 120.400 -0.030 0.000 2.054 89 K HA 0.222 4.542 4.320 -0.000 0.000 0.242 89 K C -0.004 176.579 176.600 -0.028 0.000 1.157 89 K CA -0.083 56.191 56.287 -0.020 0.000 1.079 89 K CB -0.158 32.342 32.500 -0.001 0.000 1.331 89 K HN 0.406 nan 8.250 nan 0.000 0.317 90 R N -0.521 119.942 120.500 -0.062 0.000 3.932 90 R HA -0.223 4.117 4.340 -0.000 0.000 0.318 90 R C 0.502 176.774 176.300 -0.048 0.000 1.219 90 R CA 0.975 57.045 56.100 -0.050 0.000 0.889 90 R CB -2.160 28.114 30.300 -0.044 0.000 1.309 90 R HN 0.705 nan 8.270 nan 0.000 0.537 91 S N -0.737 114.928 115.700 -0.059 0.000 2.646 91 S HA 0.273 4.743 4.470 -0.000 0.000 0.273 91 S C 1.179 175.738 174.600 -0.068 0.000 1.168 91 S CA -0.456 57.704 58.200 -0.067 0.000 1.013 91 S CB 1.720 64.862 63.200 -0.096 0.000 1.098 91 S HN 0.357 nan 8.310 nan 0.000 0.544 92 R N 0.156 120.611 120.500 -0.074 0.000 2.062 92 R HA 0.096 4.436 4.340 -0.000 0.000 0.231 92 R C 0.776 177.030 176.300 -0.077 0.000 1.136 92 R CA 0.984 57.044 56.100 -0.066 0.000 0.948 92 R CB -0.021 30.242 30.300 -0.063 0.000 0.845 92 R HN 0.676 nan 8.270 nan 0.000 0.430 93 R N 1.057 121.490 120.500 -0.112 0.000 2.472 93 R HA 0.331 4.671 4.340 -0.000 0.000 0.294 93 R C -2.591 173.595 176.300 -0.190 0.000 1.243 93 R CA -1.963 54.061 56.100 -0.126 0.000 1.023 93 R CB 1.675 31.899 30.300 -0.127 0.000 1.157 93 R HN 0.083 nan 8.270 nan 0.000 0.530 94 P HA -0.029 nan 4.420 nan 0.000 0.268 94 P C -1.062 176.168 177.300 -0.117 0.000 1.205 94 P CA 0.014 63.044 63.100 -0.118 0.000 0.771 94 P CB 0.385 32.077 31.700 -0.013 0.000 0.858 95 Y N 1.393 121.638 120.300 -0.091 0.000 2.465 95 Y HA 0.076 4.626 4.550 -0.000 0.000 0.331 95 Y C 1.219 177.049 175.900 -0.117 0.000 1.102 95 Y CA 0.633 58.645 58.100 -0.146 0.000 1.358 95 Y CB 0.259 38.529 38.460 -0.317 0.000 1.213 95 Y HN 0.286 nan 8.280 nan 0.000 0.525 96 Q N 3.665 123.497 119.800 0.054 0.000 2.771 96 Q HA 0.444 4.784 4.340 -0.000 0.000 0.239 96 Q C -1.210 174.725 176.000 -0.109 0.000 1.231 96 Q CA -0.356 55.404 55.803 -0.072 0.000 1.056 96 Q CB 0.708 29.354 28.738 -0.153 0.000 1.284 96 Q HN 0.367 nan 8.270 nan 0.000 0.558 97 V N 1.347 121.189 119.914 -0.120 0.000 2.925 97 V HA 0.458 4.578 4.120 -0.000 0.000 0.311 97 V C -0.516 175.480 176.094 -0.164 0.000 1.104 97 V CA -1.062 61.150 62.300 -0.147 0.000 0.954 97 V CB 2.466 34.164 31.823 -0.207 0.000 1.022 97 V HN 0.554 nan 8.190 nan 0.000 0.427 98 N N 1.633 120.221 118.700 -0.187 0.000 2.269 98 N HA 0.822 5.562 4.740 -0.000 0.000 0.304 98 N C -0.957 174.421 175.510 -0.219 0.000 1.072 98 N CA -0.324 52.472 53.050 -0.423 0.000 0.802 98 N CB 2.608 40.550 38.487 -0.907 0.000 1.348 98 N HN 0.704 nan 8.380 nan 0.000 0.484 99 V N -1.290 118.584 119.914 -0.067 0.000 3.114 99 V HA 0.652 4.772 4.120 -0.000 0.000 0.308 99 V C -1.030 175.288 176.094 0.374 0.000 1.168 99 V CA -0.936 61.504 62.300 0.233 0.000 1.015 99 V CB 2.219 34.204 31.823 0.270 0.000 1.050 99 V HN 0.422 nan 8.190 nan 0.000 0.433 100 L N 3.114 124.507 121.223 0.283 0.000 2.341 100 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 100 L C -0.908 176.070 176.870 0.181 0.000 1.005 100 L CA -0.505 54.458 54.840 0.204 0.000 0.818 100 L CB 1.977 44.114 42.059 0.130 0.000 1.259 100 L HN 0.597 nan 8.230 nan 0.000 0.418 101 I N 2.420 123.109 120.570 0.199 0.000 2.382 101 I HA 0.456 4.626 4.170 -0.000 0.000 0.286 101 I C 0.183 176.419 176.117 0.199 0.000 1.002 101 I CA -0.335 61.087 61.300 0.202 0.000 1.135 101 I CB 1.950 40.084 38.000 0.224 0.000 1.288 101 I HN 0.623 nan 8.210 nan 0.000 0.448 102 G N 3.962 112.847 108.800 0.141 0.000 2.544 102 G HA2 0.737 4.697 3.960 -0.000 0.000 0.313 102 G HA3 0.737 4.697 3.960 -0.000 0.000 0.313 102 G C -0.679 174.298 174.900 0.129 0.000 1.316 102 G CA -0.596 44.574 45.100 0.116 0.000 0.944 102 G HN 0.776 nan 8.290 nan 0.000 0.489 103 G N -0.160 108.726 108.800 0.143 0.000 2.692 103 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 103 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 103 G C -2.121 172.883 174.900 0.173 0.000 1.423 103 G CA -0.775 44.423 45.100 0.164 0.000 0.843 103 G HN 0.588 nan 8.290 nan 0.000 0.486 104 Y N 1.398 121.754 120.300 0.093 0.000 2.369 104 Y HA 0.368 4.918 4.550 -0.000 0.000 0.337 104 Y C 0.861 176.754 175.900 -0.013 0.000 0.961 104 Y CA -0.511 57.617 58.100 0.047 0.000 1.186 104 Y CB 1.553 40.052 38.460 0.066 0.000 1.139 104 Y HN 0.673 nan 8.280 nan 0.000 0.494 105 D N 2.412 122.545 120.400 -0.445 0.000 2.049 105 D HA -0.115 4.525 4.640 -0.000 0.000 0.240 105 D C -0.099 175.981 176.300 -0.367 0.000 0.979 105 D CA 1.311 55.126 54.000 -0.308 0.000 0.915 105 D CB 0.185 40.842 40.800 -0.239 0.000 1.050 105 D HN 0.551 nan 8.370 nan 0.000 0.444 106 N N 1.061 119.640 118.700 -0.203 0.000 3.271 106 N HA 0.165 4.905 4.740 -0.000 0.000 0.303 106 N C -0.911 174.440 175.510 -0.265 0.000 1.415 106 N CA 0.102 53.041 53.050 -0.186 0.000 1.159 106 N CB 0.646 39.159 38.487 0.044 0.000 1.432 106 N HN 0.231 nan 8.380 nan 0.000 0.521 107 K N 0.805 120.823 120.400 -0.636 0.000 2.557 107 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 107 K C -2.897 173.412 176.600 -0.485 0.000 0.933 107 K CA -1.257 54.810 56.287 -0.367 0.000 0.820 107 K CB 3.295 35.688 32.500 -0.179 0.000 1.330 107 K HN 0.023 nan 8.250 nan 0.000 0.432 108 P HA 0.233 nan 4.420 nan 0.000 0.281 108 P C -1.164 176.105 177.300 -0.051 0.000 1.249 108 P CA -0.254 62.848 63.100 0.003 0.000 0.810 108 P CB 1.206 33.014 31.700 0.181 0.000 1.008 109 E N 0.368 120.546 120.200 -0.036 0.000 2.356 109 E HA 0.540 4.890 4.350 -0.000 0.000 0.275 109 E C -1.403 175.109 176.600 -0.146 0.000 0.904 109 E CA -0.888 55.432 56.400 -0.132 0.000 0.757 109 E CB 2.070 31.701 29.700 -0.114 0.000 1.232 109 E HN 0.223 nan 8.360 nan 0.000 0.442 110 L N 2.714 123.743 121.223 -0.322 0.000 2.381 110 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 110 L C -2.019 174.592 176.870 -0.432 0.000 0.988 110 L CA -0.433 54.267 54.840 -0.234 0.000 0.824 110 L CB 0.871 42.844 42.059 -0.143 0.000 1.263 110 L HN 0.459 nan 8.230 nan 0.000 0.410 111 Y N 3.071 123.371 120.300 0.001 0.000 2.409 111 Y HA 0.586 5.136 4.550 0.000 0.000 0.343 111 Y C -0.181 175.734 175.900 0.025 0.000 0.973 111 Y CA -0.415 57.689 58.100 0.005 0.000 1.064 111 Y CB 1.956 40.431 38.460 0.025 0.000 1.207 111 Y HN 0.522 nan 8.280 nan 0.000 0.452 112 Q N 4.050 123.943 119.800 0.155 0.000 2.333 112 Q HA 0.704 5.044 4.340 -0.000 0.000 0.268 112 Q C -1.642 174.479 176.000 0.202 0.000 1.007 112 Q CA -0.501 55.374 55.803 0.120 0.000 0.810 112 Q CB 1.270 29.974 28.738 -0.055 0.000 1.264 112 Q HN 0.742 nan 8.270 nan 0.000 0.452 113 I N 3.317 124.081 120.570 0.323 0.000 2.569 113 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 113 I C -0.882 175.361 176.117 0.209 0.000 1.088 113 I CA -1.007 60.430 61.300 0.228 0.000 1.047 113 I CB 2.002 40.093 38.000 0.152 0.000 1.237 113 I HN 0.644 nan 8.210 nan 0.000 0.421 114 D N 4.057 124.539 120.400 0.138 0.000 2.385 114 D HA 0.126 4.766 4.640 -0.000 0.000 0.254 114 D C 0.844 177.158 176.300 0.024 0.000 1.053 114 D CA -0.666 53.373 54.000 0.066 0.000 0.992 114 D CB 0.571 41.478 40.800 0.178 0.000 1.145 114 D HN 0.667 nan 8.370 nan 0.000 0.523 115 Y N -1.025 119.176 120.300 -0.164 0.000 2.446 115 Y HA -0.080 4.470 4.550 -0.000 0.000 0.287 115 Y C 1.280 177.111 175.900 -0.116 0.000 1.159 115 Y CA 0.759 58.755 58.100 -0.174 0.000 1.297 115 Y CB -0.369 37.997 38.460 -0.157 0.000 0.974 115 Y HN 0.217 nan 8.280 nan 0.000 0.557 116 L N 0.838 121.643 121.223 -0.697 0.000 2.554 116 L HA 0.209 4.549 4.340 -0.000 0.000 0.226 116 L C 1.679 178.390 176.870 -0.265 0.000 1.137 116 L CA 0.797 55.286 54.840 -0.585 0.000 0.863 116 L CB -0.485 41.266 42.059 -0.514 0.000 0.985 116 L HN 0.671 nan 8.230 nan 0.000 0.451 117 G N 0.414 109.110 108.800 -0.173 0.000 2.132 117 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.228 117 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.228 117 G C 0.197 175.064 174.900 -0.055 0.000 1.000 117 G CA 0.126 45.171 45.100 -0.092 0.000 0.693 117 G HN 0.259 nan 8.290 nan 0.000 0.515 118 T N 0.775 115.302 114.554 -0.044 0.000 2.761 118 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 118 T C 0.178 174.899 174.700 0.036 0.000 0.934 118 T CA 0.246 62.341 62.100 -0.008 0.000 1.091 118 T CB 1.801 70.669 68.868 0.000 0.000 0.896 118 T HN 0.469 nan 8.240 nan 0.000 0.515 119 K N 2.654 123.075 120.400 0.035 0.000 2.324 119 K HA 0.733 5.053 4.320 -0.000 0.000 0.253 119 K C -1.616 175.026 176.600 0.070 0.000 0.932 119 K CA -0.761 55.568 56.287 0.070 0.000 0.799 119 K CB 1.772 34.307 32.500 0.057 0.000 1.154 119 K HN 0.412 nan 8.250 nan 0.000 0.425 120 V N 2.652 122.621 119.914 0.091 0.000 3.012 120 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 120 V C -1.579 174.534 176.094 0.031 0.000 1.166 120 V CA -0.679 61.644 62.300 0.040 0.000 0.974 120 V CB 2.075 33.882 31.823 -0.027 0.000 1.040 120 V HN 0.907 nan 8.190 nan 0.000 0.428 121 E N 5.180 125.353 120.200 -0.045 0.000 2.151 121 E HA 0.645 4.995 4.350 -0.000 0.000 0.275 121 E C -1.780 174.667 176.600 -0.256 0.000 0.936 121 E CA -0.341 55.921 56.400 -0.230 0.000 0.777 121 E CB 1.547 31.069 29.700 -0.297 0.000 1.108 121 E HN 0.637 nan 8.360 nan 0.000 0.401 122 L N 4.104 125.141 121.223 -0.311 0.000 2.359 122 L HA 0.403 4.743 4.340 -0.000 0.000 0.256 122 L C -2.046 174.591 176.870 -0.389 0.000 1.026 122 L CA -2.124 52.491 54.840 -0.374 0.000 0.828 122 L CB 2.029 43.824 42.059 -0.440 0.000 1.406 122 L HN 0.312 nan 8.230 nan 0.000 0.413 123 P HA -0.066 nan 4.420 nan 0.000 0.217 123 P C -1.225 175.829 177.300 -0.410 0.000 1.151 123 P CA 1.294 64.124 63.100 -0.450 0.000 0.828 123 P CB 0.122 31.426 31.700 -0.660 0.000 0.788 124 Y N -3.987 116.076 120.300 -0.396 0.000 2.544 124 Y HA 0.803 5.353 4.550 0.000 0.000 0.342 124 Y C -0.234 175.553 175.900 -0.187 0.000 1.062 124 Y CA -1.580 56.361 58.100 -0.266 0.000 1.023 124 Y CB 0.848 39.135 38.460 -0.288 0.000 1.308 124 Y HN -0.090 nan 8.280 nan 0.000 0.457 125 G N 0.065 108.927 108.800 0.103 0.000 2.623 125 G HA2 0.859 4.819 3.960 -0.000 0.000 0.290 125 G HA3 0.859 4.819 3.960 -0.000 0.000 0.290 125 G C -2.082 172.930 174.900 0.187 0.000 1.437 125 G CA -0.535 44.663 45.100 0.164 0.000 0.798 125 G HN 1.425 nan 8.290 nan 0.000 0.488 126 A N 0.072 122.965 122.820 0.121 0.000 2.605 126 A HA 0.773 5.093 4.320 -0.000 0.000 0.294 126 A C -1.623 175.830 177.584 -0.219 0.000 1.062 126 A CA -0.703 51.287 52.037 -0.078 0.000 0.682 126 A CB 1.428 20.359 19.000 -0.115 0.000 1.278 126 A HN 0.777 nan 8.150 nan 0.000 0.410 127 H N 0.032 119.085 119.070 -0.029 0.000 2.499 127 H HA 0.704 5.260 4.556 -0.000 0.000 0.340 127 H C 0.918 176.191 175.328 -0.092 0.000 1.148 127 H CA 0.832 56.853 56.048 -0.044 0.000 1.215 127 H CB 1.695 31.450 29.762 -0.013 0.000 1.529 127 H HN 1.902 nan 8.280 nan 0.000 0.510 128 G N 1.158 109.971 108.800 0.020 0.000 2.527 128 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.227 128 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.227 128 G C 0.162 174.977 174.900 -0.141 0.000 1.291 128 G CA 0.306 45.314 45.100 -0.153 0.000 0.904 128 G HN 0.534 nan 8.290 nan 0.000 0.577 129 Y N 1.177 121.561 120.300 0.141 0.000 2.337 129 Y HA 0.062 4.612 4.550 0.000 0.000 0.293 129 Y C 3.364 179.366 175.900 0.170 0.000 1.123 129 Y CA 1.765 60.007 58.100 0.238 0.000 1.201 129 Y CB -0.705 37.859 38.460 0.173 0.000 1.011 129 Y HN 0.446 nan 8.280 nan 0.000 0.545 130 S N 0.081 115.922 115.700 0.235 0.000 2.409 130 S HA -0.324 4.146 4.470 -0.000 0.000 0.237 130 S C 2.474 177.031 174.600 -0.071 0.000 1.060 130 S CA 1.427 59.715 58.200 0.146 0.000 1.052 130 S CB -1.192 62.004 63.200 -0.007 0.000 0.871 130 S HN 0.696 nan 8.310 nan 0.000 0.465 131 G N 0.817 109.402 108.800 -0.357 0.000 2.513 131 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 131 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 131 G C 1.087 175.506 174.900 -0.802 0.000 1.160 131 G CA 1.033 45.509 45.100 -1.040 0.000 0.767 131 G HN 0.529 nan 8.290 nan 0.000 0.571 132 F N -0.401 119.320 119.950 -0.383 0.000 2.250 132 F HA -0.012 4.515 4.527 0.000 0.000 0.301 132 F C 2.222 177.831 175.800 -0.319 0.000 1.077 132 F CA 1.075 58.866 58.000 -0.348 0.000 1.348 132 F CB -0.246 38.486 39.000 -0.446 0.000 1.040 132 F HN 0.199 nan 8.300 nan 0.000 0.509 133 Y N -1.616 118.744 120.300 0.101 0.000 2.524 133 Y HA 0.024 4.574 4.550 -0.000 0.000 0.270 133 Y C 2.476 178.403 175.900 0.046 0.000 1.094 133 Y CA 0.891 59.039 58.100 0.080 0.000 1.276 133 Y CB -0.938 37.570 38.460 0.079 0.000 1.130 133 Y HN 0.012 nan 8.280 nan 0.000 0.536 134 T N -3.422 111.209 114.554 0.129 0.000 3.031 134 T HA -0.020 4.330 4.350 -0.000 0.000 0.254 134 T C 1.580 176.397 174.700 0.194 0.000 1.060 134 T CA 0.358 62.525 62.100 0.110 0.000 1.135 134 T CB -0.601 68.303 68.868 0.059 0.000 0.896 134 T HN -0.005 nan 8.240 nan 0.000 0.472 135 F N 3.442 123.423 119.950 0.052 0.000 2.202 135 F HA -0.019 4.508 4.527 -0.000 0.000 0.301 135 F C 2.948 178.775 175.800 0.045 0.000 1.082 135 F CA 0.535 58.573 58.000 0.064 0.000 1.313 135 F CB -1.157 37.869 39.000 0.042 0.000 1.024 135 F HN 0.419 nan 8.300 nan 0.000 0.495 136 S N -0.211 115.630 115.700 0.235 0.000 2.387 136 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 136 S C 2.155 176.822 174.600 0.112 0.000 1.026 136 S CA 0.601 58.883 58.200 0.138 0.000 0.972 136 S CB -0.922 62.344 63.200 0.109 0.000 0.814 136 S HN 0.354 nan 8.310 nan 0.000 0.477 137 L N 0.982 122.291 121.223 0.143 0.000 1.970 137 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 137 L C 2.713 179.653 176.870 0.116 0.000 1.071 137 L CA 1.644 56.595 54.840 0.184 0.000 0.751 137 L CB -0.713 41.465 42.059 0.199 0.000 0.889 137 L HN 0.327 nan 8.230 nan 0.000 0.432 138 L N -0.844 120.353 121.223 -0.044 0.000 2.046 138 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 138 L C 2.153 178.870 176.870 -0.255 0.000 1.077 138 L CA 1.046 55.672 54.840 -0.357 0.000 0.747 138 L CB -0.800 40.582 42.059 -1.128 0.000 0.896 138 L HN 0.250 nan 8.230 nan 0.000 0.432 139 D N -1.127 119.225 120.400 -0.081 0.000 2.280 139 D HA -0.221 4.419 4.640 -0.000 0.000 0.206 139 D C 1.947 178.315 176.300 0.113 0.000 0.988 139 D CA 1.210 55.274 54.000 0.108 0.000 0.886 139 D CB 0.037 40.906 40.800 0.114 0.000 0.914 139 D HN 0.374 nan 8.370 nan 0.000 0.473 140 H N -0.697 118.312 119.070 -0.102 0.000 2.334 140 H HA 0.100 4.656 4.556 -0.000 0.000 0.315 140 H C 0.587 175.767 175.328 -0.246 0.000 1.056 140 H CA 1.248 57.151 56.048 -0.242 0.000 1.418 140 H CB -0.223 29.261 29.762 -0.464 0.000 1.464 140 H HN 0.179 nan 8.280 nan 0.000 0.587 141 H N -1.087 117.981 119.070 -0.002 0.000 2.704 141 H HA 0.138 4.694 4.556 -0.000 0.000 0.315 141 H C -0.969 174.365 175.328 0.010 0.000 1.117 141 H CA -0.234 55.763 56.048 -0.085 0.000 1.129 141 H CB -0.559 29.143 29.762 -0.101 0.000 1.439 141 H HN 0.204 nan 8.280 nan 0.000 0.528 142 Y N 1.554 121.851 120.300 -0.004 0.000 2.352 142 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 142 Y C -0.845 175.085 175.900 0.050 0.000 0.992 142 Y CA -1.394 56.709 58.100 0.006 0.000 1.100 142 Y CB 0.782 39.216 38.460 -0.044 0.000 1.192 142 Y HN 0.035 nan 8.280 nan 0.000 0.458 143 R N 6.624 126.590 120.500 -0.890 0.000 2.574 143 R HA 0.294 4.634 4.340 -0.000 0.000 0.288 143 R C -2.425 173.363 176.300 -0.854 0.000 1.004 143 R CA -2.414 53.289 56.100 -0.661 0.000 0.895 143 R CB 1.476 31.606 30.300 -0.285 0.000 1.191 143 R HN 0.470 nan 8.270 nan 0.000 0.444 144 P HA -0.152 nan 4.420 nan 0.000 0.219 144 P C 0.389 177.623 177.300 -0.111 0.000 1.146 144 P CA 1.269 64.244 63.100 -0.207 0.000 0.808 144 P CB 0.305 31.976 31.700 -0.048 0.000 0.779 145 D N -2.575 117.752 120.400 -0.121 0.000 2.340 145 D HA 0.016 4.656 4.640 -0.000 0.000 0.217 145 D C 0.522 176.787 176.300 -0.059 0.000 1.081 145 D CA -0.068 53.895 54.000 -0.061 0.000 0.842 145 D CB -0.986 39.785 40.800 -0.049 0.000 0.934 145 D HN 0.124 nan 8.370 nan 0.000 0.511 146 M N 1.414 120.957 119.600 -0.095 0.000 2.250 146 M HA 0.062 4.542 4.480 -0.000 0.000 0.337 146 M C 0.904 177.200 176.300 -0.007 0.000 1.161 146 M CA 0.224 55.488 55.300 -0.059 0.000 1.088 146 M CB 0.725 33.279 32.600 -0.077 0.000 1.639 146 M HN 0.074 nan 8.290 nan 0.000 0.447 147 T N -0.633 113.921 114.554 0.000 0.000 2.766 147 T HA 0.118 4.468 4.350 -0.000 0.000 0.295 147 T C 1.080 175.799 174.700 0.032 0.000 1.024 147 T CA -0.542 61.567 62.100 0.015 0.000 1.018 147 T CB 0.747 69.620 68.868 0.009 0.000 1.002 147 T HN 0.703 nan 8.240 nan 0.000 0.532 148 T N 0.353 114.928 114.554 0.036 0.000 2.788 148 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 148 T C 1.811 176.542 174.700 0.052 0.000 1.044 148 T CA 1.717 63.846 62.100 0.048 0.000 1.139 148 T CB -0.439 68.452 68.868 0.038 0.000 0.867 148 T HN 0.835 nan 8.240 nan 0.000 0.454 149 E N 1.545 121.768 120.200 0.038 0.000 2.072 149 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 149 E C 2.063 178.687 176.600 0.039 0.000 0.985 149 E CA 1.430 57.853 56.400 0.038 0.000 0.801 149 E CB -0.201 29.512 29.700 0.021 0.000 0.750 149 E HN 0.570 nan 8.360 nan 0.000 0.452 150 E N -0.448 119.768 120.200 0.027 0.000 2.077 150 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 150 E C 2.105 178.733 176.600 0.048 0.000 0.989 150 E CA 0.958 57.370 56.400 0.020 0.000 0.800 150 E CB -0.425 29.276 29.700 0.003 0.000 0.746 150 E HN 0.447 nan 8.360 nan 0.000 0.452 151 G N 1.625 110.466 108.800 0.069 0.000 2.446 151 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 151 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 151 G C 1.601 176.570 174.900 0.115 0.000 1.168 151 G CA 0.649 45.812 45.100 0.104 0.000 0.771 151 G HN 0.083 nan 8.290 nan 0.000 0.551 152 L N 0.345 121.642 121.223 0.122 0.000 2.012 152 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 152 L C 2.632 179.620 176.870 0.197 0.000 1.073 152 L CA 1.406 56.366 54.840 0.200 0.000 0.748 152 L CB -0.477 41.708 42.059 0.210 0.000 0.891 152 L HN 0.127 nan 8.230 nan 0.000 0.431 153 D N -0.033 120.424 120.400 0.095 0.000 2.123 153 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 153 D C 2.062 178.389 176.300 0.046 0.000 0.992 153 D CA 1.031 55.054 54.000 0.038 0.000 0.833 153 D CB -0.215 40.581 40.800 -0.006 0.000 0.954 153 D HN 0.097 nan 8.370 nan 0.000 0.455 154 L N 0.660 121.917 121.223 0.057 0.000 2.079 154 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 154 L C 2.192 179.117 176.870 0.091 0.000 1.081 154 L CA 1.305 56.178 54.840 0.055 0.000 0.752 154 L CB -0.552 41.559 42.059 0.088 0.000 0.896 154 L HN 0.082 nan 8.230 nan 0.000 0.433 155 L N -0.767 120.541 121.223 0.142 0.000 2.027 155 L HA -0.261 4.079 4.340 -0.000 0.000 0.206 155 L C 2.643 179.669 176.870 0.261 0.000 1.074 155 L CA 1.649 56.594 54.840 0.176 0.000 0.745 155 L CB -0.429 41.735 42.059 0.176 0.000 0.898 155 L HN 0.351 nan 8.230 nan 0.000 0.433 156 K N -0.125 120.470 120.400 0.325 0.000 2.089 156 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 156 K C 2.107 178.770 176.600 0.105 0.000 1.048 156 K CA 1.670 58.075 56.287 0.197 0.000 0.926 156 K CB -0.131 32.337 32.500 -0.053 0.000 0.714 156 K HN 0.114 nan 8.250 nan 0.000 0.448 157 L N 1.012 122.274 121.223 0.065 0.000 2.046 157 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 157 L C 2.230 179.145 176.870 0.074 0.000 1.077 157 L CA 1.644 56.503 54.840 0.032 0.000 0.747 157 L CB -0.715 41.329 42.059 -0.026 0.000 0.896 157 L HN 0.297 nan 8.230 nan 0.000 0.432 158 C N -1.964 117.394 119.300 0.097 0.000 2.432 158 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 158 C C 2.739 177.791 174.990 0.102 0.000 1.249 158 C CA 0.859 59.935 59.018 0.097 0.000 1.725 158 C CB -0.805 26.984 27.740 0.082 0.000 2.028 158 C HN 0.452 nan 8.230 nan 0.000 0.477 159 V N 0.744 120.743 119.914 0.142 0.000 2.392 159 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 159 V C 2.471 178.683 176.094 0.197 0.000 1.059 159 V CA 1.962 64.381 62.300 0.198 0.000 1.051 159 V CB -0.828 31.184 31.823 0.315 0.000 0.658 159 V HN 0.643 nan 8.190 nan 0.000 0.455 160 Q N -0.378 119.500 119.800 0.129 0.000 2.020 160 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 160 Q C 2.339 178.371 176.000 0.054 0.000 0.982 160 Q CA 1.877 57.727 55.803 0.078 0.000 0.838 160 Q CB -0.265 28.497 28.738 0.040 0.000 0.899 160 Q HN 0.635 nan 8.270 nan 0.000 0.423 161 E N 1.266 121.496 120.200 0.049 0.000 2.097 161 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 161 E C 1.806 178.364 176.600 -0.069 0.000 1.000 161 E CA 1.178 57.586 56.400 0.013 0.000 0.804 161 E CB -0.316 29.420 29.700 0.060 0.000 0.740 161 E HN 0.308 nan 8.360 nan 0.000 0.454 162 L N 0.129 121.344 121.223 -0.014 0.000 2.083 162 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 162 L C 2.440 179.372 176.870 0.103 0.000 1.083 162 L CA 1.642 56.463 54.840 -0.031 0.000 0.752 162 L CB -0.358 41.742 42.059 0.069 0.000 0.899 162 L HN 0.221 nan 8.230 nan 0.000 0.433 163 E N -0.318 119.969 120.200 0.145 0.000 2.158 163 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 163 E C 2.072 178.639 176.600 -0.055 0.000 0.982 163 E CA 0.631 57.040 56.400 0.015 0.000 0.823 163 E CB 0.149 29.829 29.700 -0.033 0.000 0.766 163 E HN 0.322 nan 8.360 nan 0.000 0.468 164 K N 0.721 121.089 120.400 -0.053 0.000 1.984 164 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 164 K C 1.831 178.374 176.600 -0.094 0.000 1.046 164 K CA 0.981 57.230 56.287 -0.062 0.000 0.934 164 K CB 0.263 32.740 32.500 -0.039 0.000 0.717 164 K HN -0.105 nan 8.250 nan 0.000 0.438 165 R N -0.033 120.361 120.500 -0.177 0.000 2.300 165 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 165 R C 0.468 176.602 176.300 -0.277 0.000 0.920 165 R CA 0.210 56.180 56.100 -0.217 0.000 1.046 165 R CB 0.061 30.221 30.300 -0.233 0.000 0.984 165 R HN 0.321 nan 8.270 nan 0.000 0.493 166 M N 1.141 120.576 119.600 -0.275 0.000 2.264 166 M HA 0.189 4.669 4.480 -0.000 0.000 0.352 166 M C -1.297 174.996 176.300 -0.012 0.000 1.173 166 M CA -1.854 53.376 55.300 -0.117 0.000 1.075 166 M CB 1.601 34.182 32.600 -0.031 0.000 1.621 166 M HN -0.234 nan 8.290 nan 0.000 0.457 167 P HA -0.112 nan 4.420 nan 0.000 0.214 167 P C 0.052 177.364 177.300 0.019 0.000 1.163 167 P CA 1.305 64.411 63.100 0.011 0.000 0.889 167 P CB 0.137 31.841 31.700 0.007 0.000 0.790 168 M N -0.223 119.415 119.600 0.062 0.000 2.255 168 M HA 0.100 4.580 4.480 -0.000 0.000 0.336 168 M C 0.155 176.477 176.300 0.037 0.000 1.135 168 M CA -0.100 55.244 55.300 0.072 0.000 1.145 168 M CB 0.186 32.866 32.600 0.133 0.000 1.473 168 M HN -0.150 nan 8.290 nan 0.000 0.462 169 D N 2.933 123.323 120.400 -0.017 0.000 2.479 169 D HA 0.176 4.816 4.640 -0.000 0.000 0.218 169 D C 0.222 176.468 176.300 -0.090 0.000 1.131 169 D CA -0.424 53.490 54.000 -0.143 0.000 0.916 169 D CB -0.006 40.728 40.800 -0.109 0.000 1.022 169 D HN 0.417 nan 8.370 nan 0.000 0.515 170 F N 1.566 121.524 119.950 0.014 0.000 2.769 170 F HA 0.275 4.802 4.527 -0.000 0.000 0.304 170 F C 1.043 176.853 175.800 0.016 0.000 1.158 170 F CA -0.726 57.286 58.000 0.019 0.000 1.398 170 F CB -0.178 38.836 39.000 0.024 0.000 1.094 170 F HN 0.018 nan 8.300 nan 0.000 0.553 171 K N 0.843 121.162 120.400 -0.134 0.000 3.069 171 K HA -0.165 4.155 4.320 -0.000 0.000 0.267 171 K C 0.789 177.424 176.600 0.059 0.000 1.082 171 K CA 0.807 57.065 56.287 -0.048 0.000 0.782 171 K CB -2.110 30.407 32.500 0.027 0.000 1.230 171 K HN 1.149 nan 8.250 nan 0.000 0.488 172 G N -1.765 107.095 108.800 0.100 0.000 2.796 172 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.571 172 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.571 172 G C -0.237 174.898 174.900 0.392 0.000 1.370 172 G CA -0.094 45.194 45.100 0.313 0.000 0.856 172 G HN 1.061 nan 8.290 nan 0.000 0.538 173 V N -2.268 117.792 119.914 0.242 0.000 3.001 173 V HA 0.874 4.994 4.120 -0.000 0.000 0.314 173 V C 0.408 176.485 176.094 -0.029 0.000 1.099 173 V CA -1.402 60.931 62.300 0.056 0.000 0.989 173 V CB 2.064 33.844 31.823 -0.071 0.000 1.040 173 V HN 1.045 nan 8.190 nan 0.000 0.434 174 I N 2.437 122.959 120.570 -0.079 0.000 2.354 174 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 174 I C -0.583 175.431 176.117 -0.172 0.000 0.989 174 I CA -0.790 60.455 61.300 -0.091 0.000 1.188 174 I CB 1.887 39.852 38.000 -0.058 0.000 1.342 174 I HN 0.472 nan 8.210 nan 0.000 0.457 175 V N 7.005 126.788 119.914 -0.218 0.000 2.547 175 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 175 V C -0.114 175.907 176.094 -0.122 0.000 1.040 175 V CA -0.728 61.419 62.300 -0.255 0.000 0.913 175 V CB 1.796 33.335 31.823 -0.473 0.000 0.992 175 V HN 0.659 nan 8.190 nan 0.000 0.449 176 K N 4.491 124.836 120.400 -0.092 0.000 2.464 176 K HA 0.695 5.015 4.320 -0.000 0.000 0.253 176 K C -1.536 175.050 176.600 -0.022 0.000 0.933 176 K CA -0.675 55.585 56.287 -0.044 0.000 0.801 176 K CB 2.903 35.381 32.500 -0.037 0.000 1.271 176 K HN 0.482 nan 8.250 nan 0.000 0.430 177 I N 2.084 122.652 120.570 -0.004 0.000 2.433 177 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 177 I C -0.607 175.523 176.117 0.021 0.000 1.001 177 I CA -1.295 60.013 61.300 0.014 0.000 1.119 177 I CB 1.990 40.000 38.000 0.017 0.000 1.289 177 I HN 0.157 nan 8.210 nan 0.000 0.438 178 V N 4.962 124.905 119.914 0.048 0.000 2.495 178 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 178 V C -0.776 175.376 176.094 0.097 0.000 1.031 178 V CA -0.286 62.060 62.300 0.077 0.000 0.871 178 V CB 1.729 33.618 31.823 0.111 0.000 0.988 178 V HN 0.974 nan 8.190 nan 0.000 0.432 179 D N 2.204 122.633 120.400 0.047 0.000 2.779 179 D HA 0.219 4.859 4.640 -0.000 0.000 0.331 179 D C 0.734 176.746 176.300 -0.479 0.000 1.331 179 D CA -0.464 53.416 54.000 -0.200 0.000 0.866 179 D CB 0.727 41.403 40.800 -0.206 0.000 1.409 179 D HN 0.392 nan 8.370 nan 0.000 0.486 180 K N -0.624 119.008 120.400 -1.280 0.000 2.173 180 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 180 K C -0.251 176.257 176.600 -0.153 0.000 1.046 180 K CA 1.252 57.005 56.287 -0.889 0.000 0.929 180 K CB -0.567 31.529 32.500 -0.673 0.000 0.720 180 K HN 0.432 nan 8.250 nan 0.000 0.453 184 I N 1.137 121.655 120.570 -0.087 0.000 2.404 184 I HA 0.654 4.824 4.170 -0.000 0.000 0.293 184 I C 0.166 176.262 176.117 -0.034 0.000 0.992 184 I CA -0.781 60.495 61.300 -0.039 0.000 1.149 184 I CB 2.087 40.067 38.000 -0.034 0.000 1.315 184 I HN 0.727 nan 8.210 nan 0.000 0.446 185 R N 4.489 124.978 120.500 -0.019 0.000 2.740 185 R HA 0.553 4.893 4.340 -0.000 0.000 0.273 185 R C -1.427 174.868 176.300 -0.008 0.000 0.998 185 R CA -1.007 55.085 56.100 -0.014 0.000 0.900 185 R CB 1.811 32.104 30.300 -0.011 0.000 1.223 185 R HN 0.603 nan 8.270 nan 0.000 0.466 186 Q N 2.202 122.000 119.800 -0.005 0.000 2.325 186 Q HA 0.284 4.624 4.340 -0.000 0.000 0.262 186 Q C -0.957 175.050 176.000 0.013 0.000 0.968 186 Q CA -0.886 54.915 55.803 -0.004 0.000 0.877 186 Q CB 1.998 30.732 28.738 -0.007 0.000 1.253 186 Q HN 0.583 nan 8.270 nan 0.000 0.448 187 V N 5.622 125.549 119.914 0.021 0.000 2.324 187 V HA -0.062 4.058 4.120 -0.000 0.000 0.244 187 V C 0.791 176.934 176.094 0.081 0.000 1.144 187 V CA 0.332 62.671 62.300 0.064 0.000 1.158 187 V CB -0.521 31.369 31.823 0.111 0.000 1.254 187 V HN 0.877 nan 8.190 nan 0.000 0.492 188 D N 2.693 123.129 120.400 0.060 0.000 2.384 188 D HA -0.144 4.496 4.640 -0.000 0.000 0.222 188 D C 0.495 176.845 176.300 0.082 0.000 0.976 188 D CA 0.573 54.609 54.000 0.060 0.000 0.915 188 D CB -0.004 40.819 40.800 0.038 0.000 0.896 188 D HN 0.687 nan 8.370 nan 0.000 0.523 189 D N -0.710 119.751 120.400 0.102 0.000 2.456 189 D HA 0.101 4.741 4.640 -0.000 0.000 0.287 189 D C -0.598 175.789 176.300 0.145 0.000 1.186 189 D CA -0.825 53.231 54.000 0.093 0.000 0.916 189 D CB -0.216 40.613 40.800 0.048 0.000 1.029 189 D HN 0.116 nan 8.370 nan 0.000 0.498 190 F N 0.727 120.685 119.950 0.012 0.000 2.831 190 F HA 0.108 4.635 4.527 0.000 0.000 0.334 190 F C 1.363 177.175 175.800 0.019 0.000 1.071 190 F CA -0.030 57.980 58.000 0.017 0.000 1.172 190 F CB 0.780 39.793 39.000 0.022 0.000 1.054 190 F HN -0.070 nan 8.300 nan 0.000 0.572 191 Q N 1.301 121.193 119.800 0.154 0.000 2.515 191 Q HA 0.331 4.671 4.340 -0.000 0.000 0.214 191 Q C 0.233 176.231 176.000 -0.003 0.000 0.971 191 Q CA 0.797 56.654 55.803 0.090 0.000 0.952 191 Q CB 0.149 28.931 28.738 0.073 0.000 0.999 191 Q HN 0.273 nan 8.270 nan 0.000 0.524 192 A N -0.439 122.338 122.820 -0.072 0.000 2.051 192 A HA 0.084 4.404 4.320 -0.000 0.000 0.234 192 A C -0.677 176.824 177.584 -0.139 0.000 2.211 192 A CA -0.639 51.336 52.037 -0.103 0.000 1.967 192 A CB -0.364 18.605 19.000 -0.052 0.000 0.646 192 A HN 0.140 nan 8.150 nan 0.000 0.933 193 Q N 0.000 119.645 119.800 -0.259 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.662 55.803 -0.235 0.000 1.022 193 Q CB 0.000 28.565 28.738 -0.288 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481