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_J 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 0.000 176.359 176.300 0.098 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 -0.017 0.000 1.302 2 I N 1.450 121.955 120.570 -0.108 0.000 2.312 2 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 2 I C -0.445 175.589 176.117 -0.138 0.000 1.008 2 I CA -0.524 60.664 61.300 -0.187 0.000 1.226 2 I CB 0.962 38.680 38.000 -0.470 0.000 1.371 2 I HN 0.127 nan 8.210 nan 0.000 0.468 3 I N 8.213 128.739 120.570 -0.073 0.000 2.437 3 I HA 0.426 4.596 4.170 -0.000 0.000 0.279 3 I C -0.221 175.877 176.117 -0.031 0.000 1.028 3 I CA -0.319 60.960 61.300 -0.035 0.000 1.142 3 I CB 1.275 39.308 38.000 0.055 0.000 1.266 3 I HN 0.398 nan 8.210 nan 0.000 0.461 4 L N 4.721 125.914 121.223 -0.051 0.000 2.333 4 L HA 0.932 5.272 4.340 -0.000 0.000 0.269 4 L C 0.292 177.160 176.870 -0.005 0.000 1.010 4 L CA -0.673 54.153 54.840 -0.024 0.000 0.818 4 L CB 2.544 44.580 42.059 -0.039 0.000 1.306 4 L HN 0.626 nan 8.230 nan 0.000 0.430 5 G N 2.019 110.838 108.800 0.032 0.000 2.753 5 G HA2 0.632 4.592 3.960 -0.000 0.000 0.295 5 G HA3 0.632 4.592 3.960 -0.000 0.000 0.295 5 G C -1.971 172.967 174.900 0.063 0.000 1.437 5 G CA -0.264 44.855 45.100 0.032 0.000 1.094 5 G HN 0.522 nan 8.290 nan 0.000 0.540 6 I N 1.742 122.349 120.570 0.063 0.000 2.534 6 I HA 0.602 4.772 4.170 -0.000 0.000 0.288 6 I C -0.471 175.709 176.117 0.105 0.000 1.077 6 I CA -1.148 60.210 61.300 0.097 0.000 1.051 6 I CB 1.753 39.823 38.000 0.118 0.000 1.234 6 I HN 0.514 nan 8.210 nan 0.000 0.425 7 R N 7.954 128.516 120.500 0.103 0.000 2.198 7 R HA 0.583 4.923 4.340 -0.000 0.000 0.339 7 R C -0.918 175.533 176.300 0.252 0.000 1.020 7 R CA -0.464 55.710 56.100 0.125 0.000 0.864 7 R CB 1.097 31.424 30.300 0.045 0.000 1.105 7 R HN 0.573 nan 8.270 nan 0.000 0.463 8 V N 1.609 121.646 119.914 0.206 0.000 3.438 8 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 8 V C -0.032 176.140 176.094 0.129 0.000 1.148 8 V CA -1.023 61.391 62.300 0.190 0.000 0.994 8 V CB 0.872 32.776 31.823 0.134 0.000 1.236 8 V HN 0.807 nan 8.190 nan 0.000 0.455 9 Q N 0.891 120.740 119.800 0.081 0.000 2.478 9 Q HA 0.009 4.349 4.340 -0.000 0.000 0.323 9 Q C 0.855 176.914 176.000 0.098 0.000 1.087 9 Q CA 1.531 57.373 55.803 0.066 0.000 1.056 9 Q CB -0.597 28.163 28.738 0.038 0.000 1.018 9 Q HN 0.804 nan 8.270 nan 0.000 0.387 10 K N 1.422 121.766 120.400 -0.094 0.000 8.712 10 K HA -0.373 3.947 4.320 -0.000 0.000 0.470 10 K C 0.241 176.767 176.600 -0.123 0.000 0.547 10 K CA 2.390 58.620 56.287 -0.094 0.000 1.579 10 K CB -1.611 30.827 32.500 -0.104 0.000 0.837 10 K HN 0.853 nan 8.250 nan 0.000 1.053 11 S N 0.016 115.814 115.700 0.163 0.000 2.718 11 S HA 0.638 5.108 4.470 -0.000 0.000 0.300 11 S C -0.338 174.343 174.600 0.134 0.000 1.117 11 S CA -1.057 57.236 58.200 0.155 0.000 1.002 11 S CB 2.410 65.657 63.200 0.079 0.000 1.092 11 S HN 0.142 nan 8.310 nan 0.000 0.542 12 V N 1.511 121.497 119.914 0.120 0.000 2.487 12 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 12 V C -0.638 175.496 176.094 0.067 0.000 1.028 12 V CA -0.644 61.710 62.300 0.090 0.000 0.860 12 V CB 1.211 33.084 31.823 0.083 0.000 0.991 12 V HN 0.837 nan 8.190 nan 0.000 0.427 13 I N 5.740 126.343 120.570 0.056 0.000 2.377 13 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 13 I C -0.647 175.471 176.117 0.003 0.000 0.987 13 I CA -0.454 60.862 61.300 0.026 0.000 1.185 13 I CB 1.496 39.515 38.000 0.030 0.000 1.341 13 I HN 0.302 nan 8.210 nan 0.000 0.455 14 L N 5.909 127.116 121.223 -0.026 0.000 2.333 14 L HA 0.734 5.074 4.340 -0.000 0.000 0.280 14 L C -0.181 176.627 176.870 -0.103 0.000 1.004 14 L CA -0.612 54.202 54.840 -0.044 0.000 0.820 14 L CB 1.878 43.921 42.059 -0.026 0.000 1.247 14 L HN 0.669 nan 8.230 nan 0.000 0.416 15 A N 2.391 125.139 122.820 -0.120 0.000 2.342 15 A HA 0.875 5.195 4.320 -0.000 0.000 0.323 15 A C -0.605 176.889 177.584 -0.151 0.000 1.125 15 A CA -0.434 51.495 52.037 -0.181 0.000 0.785 15 A CB 1.389 20.263 19.000 -0.210 0.000 1.221 15 A HN 0.610 nan 8.150 nan 0.000 0.463 16 S N 1.041 116.648 115.700 -0.154 0.000 2.614 16 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 16 S C -0.163 174.373 174.600 -0.106 0.000 1.161 16 S CA -0.509 57.607 58.200 -0.141 0.000 0.969 16 S CB 1.453 64.560 63.200 -0.155 0.000 1.059 16 S HN 1.361 nan 8.310 nan 0.000 0.482 17 S N 2.357 117.991 115.700 -0.111 0.000 2.558 17 S HA 0.088 4.558 4.470 -0.000 0.000 0.291 17 S C 0.475 175.104 174.600 0.049 0.000 1.306 17 S CA -0.250 57.954 58.200 0.005 0.000 1.056 17 S CB 0.234 63.433 63.200 -0.002 0.000 0.836 17 S HN 0.735 nan 8.310 nan 0.000 0.504 18 K N 1.097 121.565 120.400 0.112 0.000 2.404 18 K HA 0.250 4.570 4.320 -0.000 0.000 0.194 18 K C 0.560 177.206 176.600 0.077 0.000 1.023 18 K CA 0.228 56.558 56.287 0.071 0.000 1.094 18 K CB 0.221 32.763 32.500 0.069 0.000 0.841 18 K HN 0.732 nan 8.250 nan 0.000 0.523 19 A N 1.305 124.190 122.820 0.108 0.000 2.331 19 A HA 0.419 4.739 4.320 -0.000 0.000 0.283 19 A C -0.241 177.387 177.584 0.074 0.000 1.142 19 A CA -0.393 51.699 52.037 0.091 0.000 0.812 19 A CB 0.776 19.847 19.000 0.119 0.000 1.074 19 A HN 0.011 nan 8.150 nan 0.000 0.497 20 V N 3.262 123.211 119.914 0.059 0.000 2.357 20 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 20 V C -0.202 175.921 176.094 0.049 0.000 1.015 20 V CA -0.307 62.026 62.300 0.055 0.000 0.827 20 V CB 1.251 33.104 31.823 0.051 0.000 1.018 20 V HN 0.940 nan 8.190 nan 0.000 0.432 21 T N 5.219 119.804 114.554 0.051 0.000 2.794 21 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 21 T C -0.167 174.556 174.700 0.039 0.000 0.987 21 T CA -0.713 61.413 62.100 0.043 0.000 0.993 21 T CB 1.381 70.276 68.868 0.046 0.000 0.939 21 T HN 0.310 nan 8.240 nan 0.000 0.449 22 R N 2.394 122.913 120.500 0.032 0.000 2.358 22 R HA 0.558 4.898 4.340 -0.000 0.000 0.309 22 R C 1.066 177.380 176.300 0.024 0.000 1.026 22 R CA 0.016 56.133 56.100 0.028 0.000 0.909 22 R CB 0.701 31.017 30.300 0.026 0.000 1.153 22 R HN 1.049 nan 8.270 nan 0.000 0.515 23 G N 3.285 112.100 108.800 0.024 0.000 2.675 23 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.312 23 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.312 23 G C 0.857 175.769 174.900 0.019 0.000 1.186 23 G CA 0.461 45.573 45.100 0.020 0.000 0.965 23 G HN 0.554 nan 8.290 nan 0.000 0.548 24 I N 1.397 121.976 120.570 0.015 0.000 2.852 24 I HA 0.269 4.439 4.170 -0.000 0.000 0.264 24 I C 0.719 176.843 176.117 0.013 0.000 1.179 24 I CA 1.244 62.551 61.300 0.013 0.000 1.480 24 I CB -0.039 37.966 38.000 0.009 0.000 1.111 24 I HN 0.323 nan 8.210 nan 0.000 0.441 25 S N 0.542 116.250 115.700 0.014 0.000 2.509 25 S HA 0.393 4.863 4.470 -0.000 0.000 0.297 25 S C -0.331 174.280 174.600 0.019 0.000 1.118 25 S CA -0.590 57.619 58.200 0.014 0.000 1.074 25 S CB 2.226 65.434 63.200 0.013 0.000 1.038 25 S HN -0.051 nan 8.310 nan 0.000 0.498 26 V N 4.554 124.478 119.914 0.017 0.000 2.356 26 V HA 0.128 4.248 4.120 -0.000 0.000 0.258 26 V C 1.101 177.208 176.094 0.021 0.000 1.065 26 V CA -0.029 62.284 62.300 0.022 0.000 0.935 26 V CB -0.165 31.668 31.823 0.018 0.000 1.061 26 V HN 0.843 nan 8.190 nan 0.000 0.484 27 L N 3.113 124.352 121.223 0.026 0.000 2.156 27 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 27 L C 1.164 178.049 176.870 0.026 0.000 1.095 27 L CA 1.289 56.144 54.840 0.025 0.000 0.770 27 L CB -0.109 41.966 42.059 0.028 0.000 0.914 27 L HN 0.512 nan 8.230 nan 0.000 0.439 28 K N -0.270 120.148 120.400 0.030 0.000 2.527 28 K HA 0.144 4.464 4.320 -0.000 0.000 0.260 28 K C -1.191 175.429 176.600 0.033 0.000 0.937 28 K CA -0.406 55.900 56.287 0.030 0.000 0.826 28 K CB 1.797 34.318 32.500 0.034 0.000 1.359 28 K HN -0.098 nan 8.250 nan 0.000 0.434 29 D N 0.329 120.747 120.400 0.030 0.000 2.540 29 D HA 0.024 4.664 4.640 -0.000 0.000 0.229 29 D C 0.065 176.386 176.300 0.036 0.000 1.250 29 D CA -0.108 53.911 54.000 0.033 0.000 0.817 29 D CB 0.470 41.283 40.800 0.022 0.000 1.060 29 D HN 0.331 nan 8.370 nan 0.000 0.508 30 S N -1.083 114.636 115.700 0.033 0.000 2.937 30 S HA 0.149 4.619 4.470 -0.000 0.000 0.252 30 S C -0.091 174.524 174.600 0.026 0.000 1.022 30 S CA -0.700 57.518 58.200 0.030 0.000 1.079 30 S CB 0.100 63.315 63.200 0.026 0.000 1.035 30 S HN -0.020 nan 8.310 nan 0.000 0.594 31 D N 2.708 123.125 120.400 0.029 0.000 2.458 31 D HA 0.196 4.836 4.640 -0.000 0.000 0.243 31 D C -0.716 175.582 176.300 -0.003 0.000 1.146 31 D CA 0.569 54.583 54.000 0.024 0.000 0.877 31 D CB 0.679 41.499 40.800 0.033 0.000 1.176 31 D HN 0.158 nan 8.370 nan 0.000 0.461 32 D N 3.235 123.630 120.400 -0.008 0.000 2.467 32 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 32 D C -0.465 175.766 176.300 -0.115 0.000 1.103 32 D CA -0.482 53.490 54.000 -0.048 0.000 0.886 32 D CB 0.425 41.214 40.800 -0.018 0.000 1.025 32 D HN 0.295 nan 8.370 nan 0.000 0.514 33 K N 2.137 122.388 120.400 -0.249 0.000 3.216 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.277 33 K C 0.121 176.109 176.600 -1.020 0.000 1.246 33 K CA 0.044 55.940 56.287 -0.651 0.000 1.227 33 K CB 0.367 32.549 32.500 -0.529 0.000 1.487 33 K HN 0.155 nan 8.250 nan 0.000 0.341 34 T N -0.025 114.226 114.554 -0.506 0.000 2.900 34 T HA 0.466 4.816 4.350 -0.000 0.000 0.303 34 T C -1.539 173.251 174.700 0.150 0.000 1.142 34 T CA -0.891 61.085 62.100 -0.206 0.000 1.007 34 T CB 1.095 69.893 68.868 -0.116 0.000 1.156 34 T HN 0.075 nan 8.240 nan 0.000 0.490 35 R N 2.437 123.078 120.500 0.235 0.000 2.604 35 R HA 0.319 4.659 4.340 -0.000 0.000 0.281 35 R C -0.972 175.390 176.300 0.103 0.000 1.020 35 R CA -0.731 55.483 56.100 0.191 0.000 0.899 35 R CB 1.892 32.320 30.300 0.214 0.000 1.205 35 R HN 0.743 nan 8.270 nan 0.000 0.450 36 Q N 3.629 123.462 119.800 0.056 0.000 2.294 36 Q HA 0.247 4.587 4.340 -0.000 0.000 0.257 36 Q C 0.224 176.233 176.000 0.014 0.000 0.955 36 Q CA -0.150 55.670 55.803 0.029 0.000 0.936 36 Q CB 0.914 29.656 28.738 0.006 0.000 1.188 36 Q HN 0.649 nan 8.270 nan 0.000 0.420 37 L N 2.231 123.463 121.223 0.014 0.000 2.270 37 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 37 L C 0.560 177.419 176.870 -0.018 0.000 1.104 37 L CA 0.358 55.193 54.840 -0.009 0.000 0.804 37 L CB -0.012 42.045 42.059 -0.004 0.000 0.937 37 L HN 0.725 nan 8.230 nan 0.000 0.450 38 S N -3.460 112.236 115.700 -0.007 0.000 2.595 38 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 38 S C -2.431 172.152 174.600 -0.029 0.000 1.145 38 S CA -0.976 57.219 58.200 -0.010 0.000 0.825 38 S CB 1.230 64.433 63.200 0.005 0.000 1.107 38 S HN -0.252 nan 8.310 nan 0.000 0.461 39 P HA -0.182 nan 4.420 nan 0.000 0.218 39 P C 0.242 177.278 177.300 -0.440 0.000 1.147 39 P CA 1.826 64.781 63.100 -0.242 0.000 0.827 39 P CB -0.416 31.132 31.700 -0.254 0.000 0.778 40 H N -2.577 116.507 119.070 0.024 0.000 2.649 40 H HA 0.338 4.894 4.556 -0.000 0.000 0.258 40 H C -0.388 174.980 175.328 0.066 0.000 1.165 40 H CA -0.115 55.968 56.048 0.060 0.000 1.006 40 H CB 0.455 30.274 29.762 0.096 0.000 1.743 40 H HN -0.089 nan 8.280 nan 0.000 0.609 41 T N 1.597 116.216 114.554 0.107 0.000 3.031 41 T HA 0.362 4.712 4.350 -0.000 0.000 0.305 41 T C -1.310 173.429 174.700 0.065 0.000 0.985 41 T CA -0.538 61.618 62.100 0.092 0.000 1.008 41 T CB 1.634 70.543 68.868 0.067 0.000 1.005 41 T HN 0.034 nan 8.240 nan 0.000 0.444 42 L N 3.814 125.083 121.223 0.077 0.000 2.365 42 L HA 0.816 5.156 4.340 -0.000 0.000 0.273 42 L C -0.918 176.006 176.870 0.090 0.000 1.000 42 L CA -0.748 54.133 54.840 0.067 0.000 0.819 42 L CB 1.762 43.850 42.059 0.048 0.000 1.284 42 L HN 0.752 nan 8.230 nan 0.000 0.418 43 M N 4.170 123.834 119.600 0.106 0.000 2.197 43 M HA 0.525 5.005 4.480 -0.000 0.000 0.301 43 M C -0.938 175.461 176.300 0.166 0.000 0.987 43 M CA -0.388 55.004 55.300 0.153 0.000 0.921 43 M CB 1.630 34.339 32.600 0.182 0.000 1.569 43 M HN 0.783 nan 8.290 nan 0.000 0.431 44 S N 4.325 120.086 115.700 0.102 0.000 2.578 44 S HA 0.846 5.316 4.470 -0.000 0.000 0.283 44 S C -0.739 173.904 174.600 0.070 0.000 1.195 44 S CA -0.607 57.562 58.200 -0.052 0.000 1.050 44 S CB 0.943 64.107 63.200 -0.059 0.000 1.012 44 S HN 0.605 nan 8.310 nan 0.000 0.511 45 F N -1.495 118.492 119.950 0.063 0.000 2.631 45 F HA 0.954 5.481 4.527 -0.000 0.000 0.308 45 F C -0.676 175.139 175.800 0.025 0.000 1.097 45 F CA -1.335 56.697 58.000 0.054 0.000 0.952 45 F CB 1.216 40.262 39.000 0.077 0.000 1.307 45 F HN 0.910 nan 8.300 nan 0.000 0.450 46 A N 0.996 123.952 122.820 0.225 0.000 2.547 46 A HA 0.969 5.289 4.320 -0.000 0.000 0.297 46 A C -0.403 177.211 177.584 0.051 0.000 1.056 46 A CA -0.109 52.001 52.037 0.121 0.000 0.688 46 A CB 1.224 20.245 19.000 0.034 0.000 1.282 46 A HN 2.364 nan 8.150 nan 0.000 0.400 47 G N 0.127 108.950 108.800 0.039 0.000 2.455 47 G HA2 0.473 4.433 3.960 -0.000 0.000 0.223 47 G HA3 0.473 4.433 3.960 -0.000 0.000 0.223 47 G C -0.824 174.070 174.900 -0.010 0.000 1.226 47 G CA 0.022 45.102 45.100 -0.032 0.000 0.948 47 G HN 1.128 nan 8.290 nan 0.000 0.478 48 E N 0.857 121.038 120.200 -0.032 0.000 2.437 48 E HA 0.525 4.875 4.350 -0.000 0.000 0.263 48 E C 1.585 178.201 176.600 0.026 0.000 1.030 48 E CA 1.105 57.498 56.400 -0.012 0.000 0.934 48 E CB 1.041 30.727 29.700 -0.023 0.000 0.943 48 E HN 1.217 nan 8.360 nan 0.000 0.444 49 A N 3.875 126.712 122.820 0.028 0.000 1.881 49 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 49 A C 1.919 179.533 177.584 0.050 0.000 1.215 49 A CA 2.579 54.641 52.037 0.042 0.000 0.648 49 A CB -1.443 17.576 19.000 0.032 0.000 0.832 49 A HN 0.737 nan 8.150 nan 0.000 0.455 50 G N -1.066 107.761 108.800 0.045 0.000 2.417 50 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 50 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 50 G C 1.053 176.001 174.900 0.079 0.000 1.187 50 G CA 1.023 46.156 45.100 0.055 0.000 0.804 50 G HN 0.435 nan 8.290 nan 0.000 0.534 51 D N 0.498 120.963 120.400 0.109 0.000 2.170 51 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 51 D C 2.392 178.752 176.300 0.099 0.000 1.004 51 D CA 1.667 55.796 54.000 0.215 0.000 0.860 51 D CB -0.904 40.026 40.800 0.216 0.000 0.931 51 D HN 0.276 nan 8.370 nan 0.000 0.448 52 T N 0.123 114.695 114.554 0.031 0.000 2.570 52 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 52 T C 2.059 176.568 174.700 -0.318 0.000 1.071 52 T CA 2.300 64.369 62.100 -0.051 0.000 1.172 52 T CB -0.472 68.454 68.868 0.096 0.000 0.864 52 T HN -0.016 nan 8.240 nan 0.000 0.421 53 V N 1.763 121.540 119.914 -0.229 0.000 2.283 53 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 53 V C 2.913 178.885 176.094 -0.203 0.000 1.039 53 V CA 1.708 63.818 62.300 -0.318 0.000 1.016 53 V CB -0.743 31.032 31.823 -0.079 0.000 0.650 53 V HN 0.472 nan 8.190 nan 0.000 0.449 54 Q N -0.683 119.086 119.800 -0.053 0.000 2.118 54 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 54 Q C 2.122 178.094 176.000 -0.045 0.000 0.998 54 Q CA 2.565 58.384 55.803 0.026 0.000 0.872 54 Q CB -0.621 28.215 28.738 0.163 0.000 0.925 54 Q HN 0.710 nan 8.270 nan 0.000 0.414 55 F N 0.490 120.206 119.950 -0.389 0.000 2.128 55 F HA -0.126 4.401 4.527 0.000 0.000 0.295 55 F C 2.247 177.862 175.800 -0.309 0.000 1.100 55 F CA 1.285 58.903 58.000 -0.638 0.000 1.260 55 F CB -0.213 38.217 39.000 -0.949 0.000 1.009 55 F HN 0.060 nan 8.300 nan 0.000 0.476 56 A N 0.440 123.015 122.820 -0.408 0.000 1.883 56 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 56 A C 2.096 179.504 177.584 -0.294 0.000 1.186 56 A CA 2.065 53.835 52.037 -0.445 0.000 0.624 56 A CB -0.998 17.540 19.000 -0.770 0.000 0.822 56 A HN 0.573 nan 8.150 nan 0.000 0.444 57 E N -1.617 118.459 120.200 -0.208 0.000 2.077 57 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 57 E C 1.922 178.464 176.600 -0.097 0.000 0.989 57 E CA 1.505 57.843 56.400 -0.104 0.000 0.800 57 E CB -0.412 29.259 29.700 -0.047 0.000 0.746 57 E HN 0.801 nan 8.360 nan 0.000 0.452 58 Y N 1.940 122.115 120.300 -0.208 0.000 2.081 58 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 58 Y C 2.107 177.899 175.900 -0.179 0.000 1.163 58 Y CA 1.483 59.481 58.100 -0.170 0.000 1.135 58 Y CB -0.260 38.084 38.460 -0.194 0.000 0.970 58 Y HN -0.054 nan 8.280 nan 0.000 0.498 59 I N 1.034 121.315 120.570 -0.482 0.000 2.208 59 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 59 I C 2.538 178.499 176.117 -0.260 0.000 1.097 59 I CA 1.929 62.980 61.300 -0.416 0.000 1.363 59 I CB -1.530 36.207 38.000 -0.439 0.000 1.051 59 I HN 0.499 nan 8.210 nan 0.000 0.413 60 Q N 0.770 120.444 119.800 -0.210 0.000 2.002 60 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 60 Q C 2.359 178.271 176.000 -0.147 0.000 0.988 60 Q CA 2.475 58.199 55.803 -0.133 0.000 0.843 60 Q CB -0.085 28.603 28.738 -0.084 0.000 0.908 60 Q HN 0.460 nan 8.270 nan 0.000 0.420 61 A N 0.998 123.722 122.820 -0.160 0.000 1.869 61 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 61 A C 1.805 179.284 177.584 -0.174 0.000 1.203 61 A CA 2.242 54.196 52.037 -0.138 0.000 0.638 61 A CB -1.230 17.700 19.000 -0.116 0.000 0.831 61 A HN 0.600 nan 8.150 nan 0.000 0.450 62 N N -0.355 118.176 118.700 -0.282 0.000 2.149 62 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 62 N C 1.465 176.796 175.510 -0.298 0.000 1.019 62 N CA 1.543 54.415 53.050 -0.297 0.000 0.857 62 N CB -0.201 38.061 38.487 -0.375 0.000 0.997 62 N HN 0.441 nan 8.380 nan 0.000 0.426 63 I N 0.956 121.362 120.570 -0.273 0.000 2.353 63 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 63 I C 1.878 177.942 176.117 -0.090 0.000 1.119 63 I CA 1.217 62.383 61.300 -0.223 0.000 1.417 63 I CB -1.019 36.879 38.000 -0.170 0.000 1.078 63 I HN 0.313 nan 8.210 nan 0.000 0.421 64 Q N 0.112 119.865 119.800 -0.078 0.000 2.119 64 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 64 Q C 2.281 178.268 176.000 -0.022 0.000 0.972 64 Q CA 1.082 56.863 55.803 -0.037 0.000 0.847 64 Q CB -0.269 28.444 28.738 -0.041 0.000 0.903 64 Q HN 0.316 nan 8.270 nan 0.000 0.433 65 L N -0.079 121.119 121.223 -0.042 0.000 2.042 65 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 65 L C 2.178 179.035 176.870 -0.021 0.000 1.076 65 L CA 1.746 56.564 54.840 -0.037 0.000 0.749 65 L CB -0.581 41.448 42.059 -0.051 0.000 0.893 65 L HN 0.190 nan 8.230 nan 0.000 0.432 66 Y N -0.652 119.569 120.300 -0.132 0.000 2.242 66 Y HA -0.219 4.331 4.550 0.000 0.000 0.291 66 Y C 2.576 178.440 175.900 -0.059 0.000 1.137 66 Y CA 1.776 59.808 58.100 -0.114 0.000 1.181 66 Y CB -0.178 38.176 38.460 -0.176 0.000 0.989 66 Y HN 0.249 nan 8.280 nan 0.000 0.527 67 S N 0.549 116.330 115.700 0.135 0.000 2.356 67 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 67 S C 2.010 176.612 174.600 0.004 0.000 1.032 67 S CA 1.714 59.969 58.200 0.091 0.000 1.005 67 S CB -0.437 62.798 63.200 0.059 0.000 0.867 67 S HN 0.464 nan 8.310 nan 0.000 0.449 68 I N 0.967 121.523 120.570 -0.023 0.000 2.202 68 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 68 I C 2.778 178.850 176.117 -0.075 0.000 1.091 68 I CA 1.119 62.396 61.300 -0.037 0.000 1.368 68 I CB -0.387 37.594 38.000 -0.033 0.000 1.058 68 I HN 0.250 nan 8.210 nan 0.000 0.410 69 R N 1.015 121.441 120.500 -0.123 0.000 2.083 69 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 69 R C 1.699 177.877 176.300 -0.204 0.000 1.137 69 R CA 1.847 57.847 56.100 -0.166 0.000 0.951 69 R CB 0.020 30.192 30.300 -0.215 0.000 0.851 69 R HN 0.175 nan 8.270 nan 0.000 0.434 70 E N 0.170 120.196 120.200 -0.289 0.000 2.474 70 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 70 E C -0.612 175.954 176.600 -0.057 0.000 1.039 70 E CA 0.282 56.540 56.400 -0.236 0.000 0.881 70 E CB 0.209 29.664 29.700 -0.410 0.000 0.970 70 E HN 0.281 nan 8.360 nan 0.000 0.486 71 D N 0.034 120.423 120.400 -0.019 0.000 2.704 71 D HA -0.284 4.356 4.640 -0.000 0.000 0.232 71 D C -1.373 175.031 176.300 0.174 0.000 1.183 71 D CA 0.721 54.750 54.000 0.048 0.000 0.647 71 D CB -1.060 39.753 40.800 0.021 0.000 1.013 71 D HN 0.205 nan 8.370 nan 0.000 0.415 72 Y N -0.504 119.798 120.300 0.003 0.000 2.641 72 Y HA 0.403 4.953 4.550 -0.000 0.000 0.333 72 Y C -1.281 174.683 175.900 0.106 0.000 1.174 72 Y CA -1.188 56.943 58.100 0.051 0.000 1.057 72 Y CB 1.293 39.787 38.460 0.056 0.000 1.322 72 Y HN 0.039 nan 8.280 nan 0.000 0.457 73 E N 4.864 124.890 120.200 -0.289 0.000 2.129 73 E HA 0.404 4.754 4.350 -0.000 0.000 0.268 73 E C -1.255 175.189 176.600 -0.261 0.000 0.900 73 E CA -0.563 55.735 56.400 -0.170 0.000 0.755 73 E CB 0.850 30.477 29.700 -0.121 0.000 1.117 73 E HN 0.742 nan 8.360 nan 0.000 0.410 74 L N 3.678 124.847 121.223 -0.090 0.000 2.525 74 L HA 0.004 4.344 4.340 -0.000 0.000 0.278 74 L C 0.692 177.485 176.870 -0.129 0.000 1.218 74 L CA 0.098 54.859 54.840 -0.132 0.000 0.878 74 L CB 0.609 42.486 42.059 -0.303 0.000 1.127 74 L HN 0.688 nan 8.230 nan 0.000 0.492 75 S N 3.147 118.788 115.700 -0.098 0.000 2.569 75 S HA 0.077 4.547 4.470 -0.000 0.000 0.274 75 S C -1.820 172.748 174.600 -0.053 0.000 1.353 75 S CA -1.040 57.117 58.200 -0.070 0.000 1.023 75 S CB 0.618 63.795 63.200 -0.037 0.000 0.876 75 S HN 0.458 nan 8.310 nan 0.000 0.540 76 P HA -0.145 nan 4.420 nan 0.000 0.215 76 P C 1.901 179.168 177.300 -0.055 0.000 1.153 76 P CA 0.901 64.026 63.100 0.042 0.000 0.853 76 P CB -0.032 31.762 31.700 0.158 0.000 0.788 77 Q N 0.107 119.896 119.800 -0.018 0.000 2.045 77 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 77 Q C 2.051 177.917 176.000 -0.224 0.000 0.991 77 Q CA 2.543 58.252 55.803 -0.158 0.000 0.851 77 Q CB -1.092 27.658 28.738 0.021 0.000 0.911 77 Q HN 0.120 nan 8.270 nan 0.000 0.418 78 A N -0.043 122.701 122.820 -0.127 0.000 1.858 78 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 78 A C 2.442 179.950 177.584 -0.127 0.000 1.190 78 A CA 1.878 53.842 52.037 -0.121 0.000 0.617 78 A CB -1.010 17.914 19.000 -0.126 0.000 0.827 78 A HN 0.266 nan 8.150 nan 0.000 0.443 79 V N 1.102 120.934 119.914 -0.136 0.000 2.324 79 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 79 V C 3.074 179.142 176.094 -0.042 0.000 1.060 79 V CA 2.663 64.913 62.300 -0.084 0.000 1.042 79 V CB -1.008 30.773 31.823 -0.070 0.000 0.650 79 V HN 0.865 nan 8.190 nan 0.000 0.450 80 S N -0.807 114.774 115.700 -0.200 0.000 2.383 80 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 80 S C 2.046 176.549 174.600 -0.161 0.000 1.026 80 S CA 1.672 59.715 58.200 -0.262 0.000 0.981 80 S CB -0.500 62.230 63.200 -0.783 0.000 0.818 80 S HN 0.507 nan 8.310 nan 0.000 0.472 81 S N 1.180 116.787 115.700 -0.156 0.000 2.382 81 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 81 S C 1.313 175.920 174.600 0.012 0.000 1.027 81 S CA 1.311 59.470 58.200 -0.070 0.000 0.991 81 S CB -0.657 62.509 63.200 -0.057 0.000 0.823 81 S HN 0.652 nan 8.310 nan 0.000 0.469 82 F N 2.250 122.140 119.950 -0.100 0.000 2.102 82 F HA -0.163 4.364 4.527 0.000 0.000 0.298 82 F C 2.135 177.931 175.800 -0.007 0.000 1.105 82 F CA 1.194 59.155 58.000 -0.066 0.000 1.239 82 F CB -0.369 38.562 39.000 -0.115 0.000 0.991 82 F HN -0.050 nan 8.300 nan 0.000 0.474 83 V N 1.301 121.175 119.914 -0.067 0.000 2.287 83 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 83 V C 2.575 178.660 176.094 -0.015 0.000 1.053 83 V CA 2.378 64.642 62.300 -0.060 0.000 1.027 83 V CB -0.873 31.000 31.823 0.082 0.000 0.646 83 V HN 0.357 nan 8.190 nan 0.000 0.447 84 R N -0.303 120.181 120.500 -0.025 0.000 2.080 84 R HA -0.271 4.069 4.340 -0.000 0.000 0.236 84 R C 2.481 178.752 176.300 -0.048 0.000 1.137 84 R CA 2.380 58.466 56.100 -0.022 0.000 0.943 84 R CB -0.362 29.922 30.300 -0.027 0.000 0.846 84 R HN 0.634 nan 8.270 nan 0.000 0.431 85 Q N 0.150 119.903 119.800 -0.078 0.000 2.062 85 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 85 Q C 1.878 177.826 176.000 -0.086 0.000 0.996 85 Q CA 2.160 57.916 55.803 -0.079 0.000 0.859 85 Q CB 0.015 28.705 28.738 -0.080 0.000 0.920 85 Q HN 0.321 nan 8.270 nan 0.000 0.415 86 E N 0.302 120.408 120.200 -0.156 0.000 2.049 86 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 86 E C 2.156 178.799 176.600 0.072 0.000 1.007 86 E CA 1.329 57.707 56.400 -0.038 0.000 0.809 86 E CB -0.430 29.246 29.700 -0.040 0.000 0.749 86 E HN 0.457 nan 8.360 nan 0.000 0.450 87 L N 0.477 121.730 121.223 0.050 0.000 2.017 87 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 87 L C 2.611 179.444 176.870 -0.062 0.000 1.073 87 L CA 1.238 56.043 54.840 -0.058 0.000 0.745 87 L CB -0.638 41.341 42.059 -0.133 0.000 0.894 87 L HN 0.075 nan 8.230 nan 0.000 0.432 88 A N -0.157 122.627 122.820 -0.060 0.000 1.986 88 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 88 A C 1.389 178.941 177.584 -0.053 0.000 1.171 88 A CA 1.279 53.276 52.037 -0.068 0.000 0.640 88 A CB -0.536 18.431 19.000 -0.055 0.000 0.811 88 A HN 0.308 nan 8.150 nan 0.000 0.451 89 K N 0.156 120.537 120.400 -0.031 0.000 2.054 89 K HA 0.223 4.543 4.320 -0.000 0.000 0.242 89 K C 0.000 176.582 176.600 -0.030 0.000 1.157 89 K CA -0.077 56.197 56.287 -0.022 0.000 1.079 89 K CB -0.155 32.344 32.500 -0.003 0.000 1.331 89 K HN 0.407 nan 8.250 nan 0.000 0.317 90 R N -0.504 119.959 120.500 -0.062 0.000 3.932 90 R HA -0.220 4.120 4.340 -0.000 0.000 0.318 90 R C 0.478 176.749 176.300 -0.048 0.000 1.219 90 R CA 0.973 57.044 56.100 -0.050 0.000 0.889 90 R CB -2.151 28.123 30.300 -0.044 0.000 1.309 90 R HN 0.706 nan 8.270 nan 0.000 0.537 91 S N -0.768 114.896 115.700 -0.060 0.000 2.671 91 S HA 0.280 4.750 4.470 -0.000 0.000 0.272 91 S C 1.171 175.730 174.600 -0.069 0.000 1.174 91 S CA -0.483 57.676 58.200 -0.069 0.000 1.004 91 S CB 1.761 64.902 63.200 -0.098 0.000 1.077 91 S HN 0.355 nan 8.310 nan 0.000 0.553 92 R N 0.159 120.614 120.500 -0.074 0.000 2.062 92 R HA 0.091 4.431 4.340 -0.000 0.000 0.231 92 R C 0.770 177.024 176.300 -0.077 0.000 1.136 92 R CA 0.994 57.054 56.100 -0.066 0.000 0.948 92 R CB -0.021 30.242 30.300 -0.062 0.000 0.845 92 R HN 0.677 nan 8.270 nan 0.000 0.430 93 R N 1.058 121.491 120.500 -0.112 0.000 2.407 93 R HA 0.331 4.671 4.340 -0.000 0.000 0.298 93 R C -2.591 173.596 176.300 -0.189 0.000 1.166 93 R CA -1.972 54.053 56.100 -0.125 0.000 1.006 93 R CB 1.681 31.907 30.300 -0.125 0.000 1.145 93 R HN 0.081 nan 8.270 nan 0.000 0.538 94 P HA -0.025 nan 4.420 nan 0.000 0.269 94 P C -1.068 176.161 177.300 -0.119 0.000 1.209 94 P CA 0.004 63.032 63.100 -0.119 0.000 0.776 94 P CB 0.386 32.078 31.700 -0.013 0.000 0.876 95 Y N 1.351 121.597 120.300 -0.089 0.000 2.465 95 Y HA 0.081 4.631 4.550 -0.000 0.000 0.331 95 Y C 1.218 177.047 175.900 -0.117 0.000 1.102 95 Y CA 0.613 58.627 58.100 -0.143 0.000 1.358 95 Y CB 0.276 38.549 38.460 -0.311 0.000 1.213 95 Y HN 0.285 nan 8.280 nan 0.000 0.525 96 Q N 3.657 123.487 119.800 0.050 0.000 2.771 96 Q HA 0.438 4.778 4.340 -0.000 0.000 0.239 96 Q C -1.205 174.727 176.000 -0.113 0.000 1.231 96 Q CA -0.351 55.405 55.803 -0.077 0.000 1.056 96 Q CB 0.686 29.330 28.738 -0.158 0.000 1.284 96 Q HN 0.365 nan 8.270 nan 0.000 0.558 97 V N 1.289 121.128 119.914 -0.125 0.000 2.925 97 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 97 V C -0.482 175.511 176.094 -0.170 0.000 1.104 97 V CA -1.060 61.148 62.300 -0.153 0.000 0.954 97 V CB 2.447 34.140 31.823 -0.216 0.000 1.022 97 V HN 0.548 nan 8.190 nan 0.000 0.427 98 N N 1.594 120.179 118.700 -0.191 0.000 2.272 98 N HA 0.823 5.563 4.740 -0.000 0.000 0.305 98 N C -0.947 174.425 175.510 -0.230 0.000 1.103 98 N CA -0.320 52.471 53.050 -0.431 0.000 0.791 98 N CB 2.628 40.554 38.487 -0.934 0.000 1.356 98 N HN 0.703 nan 8.380 nan 0.000 0.486 99 V N -1.346 118.521 119.914 -0.077 0.000 3.114 99 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 99 V C -1.044 175.273 176.094 0.372 0.000 1.168 99 V CA -0.930 61.505 62.300 0.226 0.000 1.015 99 V CB 2.246 34.229 31.823 0.268 0.000 1.050 99 V HN 0.423 nan 8.190 nan 0.000 0.433 100 L N 2.826 124.220 121.223 0.284 0.000 2.362 100 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 100 L C -0.953 176.028 176.870 0.186 0.000 0.998 100 L CA -0.507 54.458 54.840 0.209 0.000 0.820 100 L CB 2.034 44.175 42.059 0.136 0.000 1.270 100 L HN 0.596 nan 8.230 nan 0.000 0.415 101 I N 2.302 122.993 120.570 0.202 0.000 2.410 101 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 101 I C 0.133 176.370 176.117 0.201 0.000 1.009 101 I CA -0.346 61.077 61.300 0.205 0.000 1.111 101 I CB 1.990 40.126 38.000 0.226 0.000 1.262 101 I HN 0.628 nan 8.210 nan 0.000 0.443 102 G N 3.935 112.822 108.800 0.145 0.000 2.544 102 G HA2 0.741 4.701 3.960 -0.000 0.000 0.313 102 G HA3 0.741 4.701 3.960 -0.000 0.000 0.313 102 G C -0.695 174.284 174.900 0.133 0.000 1.316 102 G CA -0.600 44.571 45.100 0.119 0.000 0.944 102 G HN 0.777 nan 8.290 nan 0.000 0.489 103 G N -0.208 108.680 108.800 0.147 0.000 2.692 103 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 103 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 103 G C -2.131 172.876 174.900 0.178 0.000 1.423 103 G CA -0.776 44.425 45.100 0.167 0.000 0.843 103 G HN 0.595 nan 8.290 nan 0.000 0.486 104 Y N 1.366 121.722 120.300 0.094 0.000 2.356 104 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 104 Y C 0.840 176.732 175.900 -0.013 0.000 0.958 104 Y CA -0.536 57.593 58.100 0.048 0.000 1.196 104 Y CB 1.569 40.070 38.460 0.068 0.000 1.137 104 Y HN 0.673 nan 8.280 nan 0.000 0.485 105 D N 2.395 122.534 120.400 -0.435 0.000 2.049 105 D HA -0.113 4.527 4.640 -0.000 0.000 0.240 105 D C -0.090 175.990 176.300 -0.366 0.000 0.979 105 D CA 1.319 55.137 54.000 -0.305 0.000 0.915 105 D CB 0.193 40.852 40.800 -0.236 0.000 1.050 105 D HN 0.552 nan 8.370 nan 0.000 0.444 106 N N 1.037 119.611 118.700 -0.209 0.000 3.271 106 N HA 0.167 4.907 4.740 -0.000 0.000 0.303 106 N C -0.913 174.432 175.510 -0.275 0.000 1.415 106 N CA 0.096 53.027 53.050 -0.198 0.000 1.159 106 N CB 0.658 39.168 38.487 0.039 0.000 1.432 106 N HN 0.231 nan 8.380 nan 0.000 0.521 107 K N 0.789 120.808 120.400 -0.636 0.000 2.557 107 K HA 0.348 4.668 4.320 -0.000 0.000 0.257 107 K C -2.888 173.424 176.600 -0.480 0.000 0.933 107 K CA -1.281 54.783 56.287 -0.370 0.000 0.820 107 K CB 3.292 35.685 32.500 -0.178 0.000 1.330 107 K HN 0.018 nan 8.250 nan 0.000 0.432 108 P HA 0.231 nan 4.420 nan 0.000 0.281 108 P C -1.167 176.106 177.300 -0.045 0.000 1.249 108 P CA -0.258 62.847 63.100 0.009 0.000 0.810 108 P CB 1.194 33.004 31.700 0.183 0.000 1.008 109 E N 0.373 120.556 120.200 -0.029 0.000 2.356 109 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 109 E C -1.403 175.112 176.600 -0.141 0.000 0.904 109 E CA -0.886 55.440 56.400 -0.124 0.000 0.757 109 E CB 2.068 31.709 29.700 -0.099 0.000 1.232 109 E HN 0.222 nan 8.360 nan 0.000 0.442 110 L N 2.748 123.779 121.223 -0.320 0.000 2.381 110 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 110 L C -2.013 174.597 176.870 -0.432 0.000 0.988 110 L CA -0.437 54.264 54.840 -0.232 0.000 0.824 110 L CB 0.861 42.836 42.059 -0.140 0.000 1.263 110 L HN 0.459 nan 8.230 nan 0.000 0.410 111 Y N 3.047 123.350 120.300 0.004 0.000 2.393 111 Y HA 0.590 5.140 4.550 -0.000 0.000 0.341 111 Y C -0.175 175.742 175.900 0.028 0.000 0.988 111 Y CA -0.411 57.694 58.100 0.008 0.000 1.078 111 Y CB 1.955 40.432 38.460 0.028 0.000 1.203 111 Y HN 0.524 nan 8.280 nan 0.000 0.453 112 Q N 3.983 123.875 119.800 0.153 0.000 2.331 112 Q HA 0.708 5.048 4.340 -0.000 0.000 0.267 112 Q C -1.653 174.469 176.000 0.202 0.000 1.006 112 Q CA -0.509 55.367 55.803 0.122 0.000 0.818 112 Q CB 1.302 30.007 28.738 -0.055 0.000 1.276 112 Q HN 0.743 nan 8.270 nan 0.000 0.450 113 I N 3.317 124.081 120.570 0.324 0.000 2.569 113 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 113 I C -0.882 175.360 176.117 0.209 0.000 1.088 113 I CA -0.996 60.440 61.300 0.227 0.000 1.047 113 I CB 2.005 40.097 38.000 0.152 0.000 1.237 113 I HN 0.652 nan 8.210 nan 0.000 0.421 114 D N 4.033 124.517 120.400 0.140 0.000 2.385 114 D HA 0.127 4.767 4.640 -0.000 0.000 0.254 114 D C 0.832 177.143 176.300 0.018 0.000 1.053 114 D CA -0.643 53.397 54.000 0.067 0.000 0.992 114 D CB 0.541 41.448 40.800 0.179 0.000 1.145 114 D HN 0.660 nan 8.370 nan 0.000 0.523 115 Y N -1.139 119.063 120.300 -0.164 0.000 2.446 115 Y HA -0.052 4.498 4.550 -0.000 0.000 0.287 115 Y C 1.324 177.153 175.900 -0.117 0.000 1.159 115 Y CA 0.712 58.706 58.100 -0.176 0.000 1.297 115 Y CB -0.359 38.006 38.460 -0.158 0.000 0.974 115 Y HN 0.207 nan 8.280 nan 0.000 0.557 116 L N 0.779 121.583 121.223 -0.698 0.000 2.492 116 L HA 0.206 4.546 4.340 -0.000 0.000 0.223 116 L C 1.683 178.395 176.870 -0.264 0.000 1.132 116 L CA 0.834 55.325 54.840 -0.582 0.000 0.850 116 L CB -0.456 41.294 42.059 -0.514 0.000 0.966 116 L HN 0.670 nan 8.230 nan 0.000 0.454 117 G N 0.338 109.034 108.800 -0.172 0.000 2.130 117 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 117 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 117 G C 0.194 175.060 174.900 -0.056 0.000 0.999 117 G CA 0.081 45.126 45.100 -0.092 0.000 0.686 117 G HN 0.247 nan 8.290 nan 0.000 0.515 118 T N 0.866 115.392 114.554 -0.046 0.000 2.761 118 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 118 T C 0.182 174.903 174.700 0.035 0.000 0.934 118 T CA 0.267 62.361 62.100 -0.010 0.000 1.091 118 T CB 1.761 70.628 68.868 -0.002 0.000 0.896 118 T HN 0.472 nan 8.240 nan 0.000 0.515 119 K N 2.661 123.082 120.400 0.034 0.000 2.270 119 K HA 0.741 5.061 4.320 -0.000 0.000 0.255 119 K C -1.593 175.049 176.600 0.069 0.000 0.936 119 K CA -0.766 55.563 56.287 0.070 0.000 0.809 119 K CB 1.760 34.295 32.500 0.059 0.000 1.131 119 K HN 0.408 nan 8.250 nan 0.000 0.427 120 V N 2.577 122.545 119.914 0.089 0.000 3.048 120 V HA 0.316 4.436 4.120 -0.000 0.000 0.303 120 V C -1.613 174.497 176.094 0.027 0.000 1.214 120 V CA -0.683 61.639 62.300 0.037 0.000 0.984 120 V CB 2.081 33.886 31.823 -0.030 0.000 1.054 120 V HN 0.913 nan 8.190 nan 0.000 0.430 121 E N 5.158 125.330 120.200 -0.047 0.000 2.156 121 E HA 0.642 4.992 4.350 -0.000 0.000 0.279 121 E C -1.776 174.671 176.600 -0.255 0.000 0.965 121 E CA -0.341 55.921 56.400 -0.230 0.000 0.789 121 E CB 1.535 31.059 29.700 -0.293 0.000 1.098 121 E HN 0.637 nan 8.360 nan 0.000 0.397 122 L N 4.152 125.189 121.223 -0.310 0.000 2.359 122 L HA 0.408 4.748 4.340 -0.000 0.000 0.256 122 L C -2.035 174.605 176.870 -0.382 0.000 1.026 122 L CA -2.133 52.485 54.840 -0.370 0.000 0.828 122 L CB 2.012 43.810 42.059 -0.435 0.000 1.406 122 L HN 0.311 nan 8.230 nan 0.000 0.413 123 P HA -0.065 nan 4.420 nan 0.000 0.216 123 P C -1.215 175.853 177.300 -0.386 0.000 1.153 123 P CA 1.288 64.128 63.100 -0.433 0.000 0.844 123 P CB 0.123 31.439 31.700 -0.639 0.000 0.787 124 Y N -3.900 116.162 120.300 -0.395 0.000 2.544 124 Y HA 0.806 5.356 4.550 -0.000 0.000 0.342 124 Y C -0.220 175.570 175.900 -0.184 0.000 1.062 124 Y CA -1.577 56.364 58.100 -0.265 0.000 1.023 124 Y CB 0.875 39.162 38.460 -0.288 0.000 1.308 124 Y HN -0.094 nan 8.280 nan 0.000 0.457 125 G N 0.079 108.949 108.800 0.116 0.000 2.660 125 G HA2 0.860 4.820 3.960 -0.000 0.000 0.290 125 G HA3 0.860 4.820 3.960 -0.000 0.000 0.290 125 G C -2.074 172.943 174.900 0.195 0.000 1.432 125 G CA -0.552 44.649 45.100 0.168 0.000 0.807 125 G HN 1.405 nan 8.290 nan 0.000 0.485 126 A N 0.070 122.967 122.820 0.129 0.000 2.605 126 A HA 0.778 5.098 4.320 -0.000 0.000 0.294 126 A C -1.611 175.842 177.584 -0.219 0.000 1.062 126 A CA -0.699 51.292 52.037 -0.076 0.000 0.682 126 A CB 1.442 20.368 19.000 -0.122 0.000 1.278 126 A HN 0.772 nan 8.150 nan 0.000 0.410 127 H N 0.004 119.056 119.070 -0.031 0.000 2.529 127 H HA 0.706 5.262 4.556 -0.000 0.000 0.348 127 H C 0.914 176.185 175.328 -0.095 0.000 1.152 127 H CA 0.809 56.829 56.048 -0.046 0.000 1.202 127 H CB 1.713 31.467 29.762 -0.013 0.000 1.562 127 H HN 1.902 nan 8.280 nan 0.000 0.515 128 G N 1.049 109.859 108.800 0.016 0.000 2.542 128 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.235 128 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.235 128 G C 0.192 175.001 174.900 -0.152 0.000 1.286 128 G CA 0.347 45.350 45.100 -0.161 0.000 0.904 128 G HN 0.543 nan 8.290 nan 0.000 0.577 129 Y N 1.169 121.554 120.300 0.142 0.000 2.314 129 Y HA 0.042 4.592 4.550 0.000 0.000 0.293 129 Y C 3.365 179.367 175.900 0.170 0.000 1.129 129 Y CA 1.777 60.023 58.100 0.242 0.000 1.201 129 Y CB -0.724 37.845 38.460 0.181 0.000 0.999 129 Y HN 0.449 nan 8.280 nan 0.000 0.541 130 S N 0.079 115.917 115.700 0.229 0.000 2.409 130 S HA -0.327 4.143 4.470 -0.000 0.000 0.237 130 S C 2.477 177.031 174.600 -0.077 0.000 1.060 130 S CA 1.428 59.711 58.200 0.140 0.000 1.052 130 S CB -1.200 61.991 63.200 -0.015 0.000 0.871 130 S HN 0.698 nan 8.310 nan 0.000 0.465 131 G N 0.826 109.407 108.800 -0.366 0.000 2.513 131 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 131 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 131 G C 1.086 175.502 174.900 -0.806 0.000 1.160 131 G CA 1.030 45.499 45.100 -1.052 0.000 0.767 131 G HN 0.528 nan 8.290 nan 0.000 0.571 132 F N -0.395 119.322 119.950 -0.388 0.000 2.250 132 F HA -0.013 4.514 4.527 -0.000 0.000 0.301 132 F C 2.210 177.812 175.800 -0.331 0.000 1.077 132 F CA 1.066 58.853 58.000 -0.355 0.000 1.348 132 F CB -0.244 38.485 39.000 -0.452 0.000 1.040 132 F HN 0.201 nan 8.300 nan 0.000 0.509 133 Y N -1.633 118.726 120.300 0.100 0.000 2.524 133 Y HA 0.025 4.575 4.550 -0.000 0.000 0.270 133 Y C 2.475 178.403 175.900 0.046 0.000 1.094 133 Y CA 0.881 59.030 58.100 0.081 0.000 1.276 133 Y CB -0.939 37.568 38.460 0.079 0.000 1.130 133 Y HN 0.009 nan 8.280 nan 0.000 0.536 134 T N -3.339 111.290 114.554 0.125 0.000 3.031 134 T HA -0.026 4.324 4.350 -0.000 0.000 0.254 134 T C 1.595 176.410 174.700 0.190 0.000 1.060 134 T CA 0.386 62.550 62.100 0.107 0.000 1.135 134 T CB -0.610 68.289 68.868 0.052 0.000 0.896 134 T HN -0.007 nan 8.240 nan 0.000 0.472 135 F N 3.446 123.428 119.950 0.053 0.000 2.202 135 F HA -0.032 4.495 4.527 -0.000 0.000 0.301 135 F C 2.966 178.797 175.800 0.052 0.000 1.082 135 F CA 0.569 58.610 58.000 0.068 0.000 1.313 135 F CB -1.190 37.834 39.000 0.042 0.000 1.024 135 F HN 0.414 nan 8.300 nan 0.000 0.495 136 S N -0.151 115.693 115.700 0.239 0.000 2.387 136 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 136 S C 2.167 176.839 174.600 0.119 0.000 1.026 136 S CA 0.663 58.949 58.200 0.142 0.000 0.972 136 S CB -0.950 62.318 63.200 0.113 0.000 0.814 136 S HN 0.359 nan 8.310 nan 0.000 0.477 137 L N 0.958 122.270 121.223 0.149 0.000 1.970 137 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 137 L C 2.716 179.661 176.870 0.125 0.000 1.071 137 L CA 1.650 56.605 54.840 0.191 0.000 0.751 137 L CB -0.706 41.473 42.059 0.201 0.000 0.889 137 L HN 0.328 nan 8.230 nan 0.000 0.432 138 L N -0.854 120.349 121.223 -0.034 0.000 2.046 138 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 138 L C 2.159 178.893 176.870 -0.227 0.000 1.077 138 L CA 1.036 55.670 54.840 -0.342 0.000 0.747 138 L CB -0.784 40.603 42.059 -1.119 0.000 0.896 138 L HN 0.247 nan 8.230 nan 0.000 0.432 139 D N -1.120 119.250 120.400 -0.051 0.000 2.271 139 D HA -0.221 4.419 4.640 -0.000 0.000 0.207 139 D C 1.961 178.334 176.300 0.123 0.000 0.983 139 D CA 1.212 55.288 54.000 0.126 0.000 0.878 139 D CB 0.034 40.908 40.800 0.123 0.000 0.920 139 D HN 0.367 nan 8.370 nan 0.000 0.479 140 H N -0.620 118.393 119.070 -0.095 0.000 2.316 140 H HA 0.092 4.648 4.556 -0.000 0.000 0.314 140 H C 0.606 175.787 175.328 -0.246 0.000 1.057 140 H CA 1.281 57.186 56.048 -0.239 0.000 1.402 140 H CB -0.252 29.232 29.762 -0.464 0.000 1.443 140 H HN 0.185 nan 8.280 nan 0.000 0.559 141 H N -1.115 117.959 119.070 0.007 0.000 2.660 141 H HA 0.136 4.692 4.556 -0.000 0.000 0.310 141 H C -0.952 174.384 175.328 0.012 0.000 1.080 141 H CA -0.231 55.769 56.048 -0.081 0.000 1.145 141 H CB -0.579 29.123 29.762 -0.101 0.000 1.432 141 H HN 0.206 nan 8.280 nan 0.000 0.542 142 Y N 1.548 121.848 120.300 -0.001 0.000 2.352 142 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 142 Y C -0.830 175.101 175.900 0.052 0.000 0.992 142 Y CA -1.391 56.713 58.100 0.008 0.000 1.100 142 Y CB 0.790 39.225 38.460 -0.042 0.000 1.192 142 Y HN 0.031 nan 8.280 nan 0.000 0.458 143 R N 6.574 126.536 120.500 -0.898 0.000 2.574 143 R HA 0.292 4.632 4.340 -0.000 0.000 0.288 143 R C -2.434 173.349 176.300 -0.863 0.000 1.004 143 R CA -2.411 53.291 56.100 -0.662 0.000 0.895 143 R CB 1.465 31.594 30.300 -0.286 0.000 1.191 143 R HN 0.470 nan 8.270 nan 0.000 0.444 144 P HA -0.147 nan 4.420 nan 0.000 0.219 144 P C 0.384 177.619 177.300 -0.107 0.000 1.146 144 P CA 1.248 64.227 63.100 -0.202 0.000 0.808 144 P CB 0.306 31.980 31.700 -0.044 0.000 0.779 145 D N -2.580 117.748 120.400 -0.120 0.000 2.342 145 D HA 0.019 4.659 4.640 -0.000 0.000 0.221 145 D C 0.509 176.774 176.300 -0.058 0.000 1.101 145 D CA -0.075 53.888 54.000 -0.060 0.000 0.837 145 D CB -0.972 39.799 40.800 -0.048 0.000 0.938 145 D HN 0.122 nan 8.370 nan 0.000 0.508 146 M N 1.442 120.985 119.600 -0.095 0.000 2.249 146 M HA 0.066 4.546 4.480 -0.000 0.000 0.340 146 M C 0.887 177.183 176.300 -0.007 0.000 1.166 146 M CA 0.194 55.459 55.300 -0.059 0.000 1.115 146 M CB 0.763 33.317 32.600 -0.077 0.000 1.606 146 M HN 0.072 nan 8.290 nan 0.000 0.448 147 T N -0.576 113.978 114.554 0.001 0.000 2.766 147 T HA 0.111 4.461 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 -0.531 61.579 62.100 0.015 0.000 1.018 147 T CB 0.722 69.596 68.868 0.009 0.000 1.002 147 T HN 0.706 nan 8.240 nan 0.000 0.532 148 T N 0.343 114.919 114.554 0.036 0.000 2.788 148 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 148 T C 1.807 176.538 174.700 0.052 0.000 1.044 148 T CA 1.677 63.806 62.100 0.048 0.000 1.139 148 T CB -0.424 68.467 68.868 0.039 0.000 0.867 148 T HN 0.831 nan 8.240 nan 0.000 0.454 149 E N 1.594 121.817 120.200 0.038 0.000 2.072 149 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 149 E C 2.065 178.688 176.600 0.039 0.000 0.985 149 E CA 1.431 57.854 56.400 0.038 0.000 0.801 149 E CB -0.208 29.504 29.700 0.021 0.000 0.750 149 E HN 0.567 nan 8.360 nan 0.000 0.452 150 E N -0.431 119.786 120.200 0.027 0.000 2.085 150 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 150 E C 2.102 178.731 176.600 0.047 0.000 0.994 150 E CA 0.980 57.392 56.400 0.020 0.000 0.801 150 E CB -0.433 29.268 29.700 0.003 0.000 0.743 150 E HN 0.450 nan 8.360 nan 0.000 0.453 151 G N 1.580 110.421 108.800 0.068 0.000 2.446 151 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 151 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 151 G C 1.599 176.567 174.900 0.113 0.000 1.168 151 G CA 0.631 45.792 45.100 0.102 0.000 0.771 151 G HN 0.084 nan 8.290 nan 0.000 0.551 152 L N 0.340 121.635 121.223 0.121 0.000 2.042 152 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 152 L C 2.612 179.599 176.870 0.196 0.000 1.076 152 L CA 1.363 56.321 54.840 0.197 0.000 0.749 152 L CB -0.454 41.729 42.059 0.208 0.000 0.893 152 L HN 0.124 nan 8.230 nan 0.000 0.432 153 D N -0.055 120.402 120.400 0.095 0.000 2.123 153 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 153 D C 2.060 178.386 176.300 0.044 0.000 0.992 153 D CA 1.003 55.026 54.000 0.037 0.000 0.833 153 D CB -0.186 40.611 40.800 -0.006 0.000 0.954 153 D HN 0.097 nan 8.370 nan 0.000 0.455 154 L N 0.648 121.905 121.223 0.056 0.000 2.079 154 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 154 L C 2.178 179.101 176.870 0.089 0.000 1.081 154 L CA 1.293 56.165 54.840 0.053 0.000 0.752 154 L CB -0.549 41.561 42.059 0.085 0.000 0.896 154 L HN 0.079 nan 8.230 nan 0.000 0.433 155 L N -0.767 120.540 121.223 0.139 0.000 2.027 155 L HA -0.257 4.083 4.340 -0.000 0.000 0.206 155 L C 2.639 179.665 176.870 0.260 0.000 1.074 155 L CA 1.613 56.557 54.840 0.173 0.000 0.745 155 L CB -0.415 41.747 42.059 0.172 0.000 0.898 155 L HN 0.352 nan 8.230 nan 0.000 0.433 156 K N -0.128 120.465 120.400 0.322 0.000 2.074 156 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 156 K C 2.110 178.773 176.600 0.105 0.000 1.048 156 K CA 1.613 58.019 56.287 0.199 0.000 0.926 156 K CB -0.118 32.351 32.500 -0.050 0.000 0.713 156 K HN 0.114 nan 8.250 nan 0.000 0.444 157 L N 1.063 122.325 121.223 0.064 0.000 2.017 157 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 157 L C 2.237 179.151 176.870 0.073 0.000 1.073 157 L CA 1.655 56.513 54.840 0.030 0.000 0.745 157 L CB -0.733 41.308 42.059 -0.030 0.000 0.894 157 L HN 0.295 nan 8.230 nan 0.000 0.432 158 C N -1.964 117.393 119.300 0.095 0.000 2.432 158 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 158 C C 2.742 177.793 174.990 0.102 0.000 1.249 158 C CA 0.856 59.932 59.018 0.096 0.000 1.725 158 C CB -0.826 26.962 27.740 0.080 0.000 2.028 158 C HN 0.455 nan 8.230 nan 0.000 0.477 159 V N 0.730 120.730 119.914 0.143 0.000 2.332 159 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 159 V C 2.476 178.689 176.094 0.198 0.000 1.055 159 V CA 1.962 64.382 62.300 0.200 0.000 1.038 159 V CB -0.830 31.183 31.823 0.317 0.000 0.651 159 V HN 0.641 nan 8.190 nan 0.000 0.450 160 Q N -0.355 119.523 119.800 0.130 0.000 2.020 160 Q HA -0.282 4.058 4.340 -0.000 0.000 0.202 160 Q C 2.338 178.372 176.000 0.056 0.000 0.982 160 Q CA 1.908 57.758 55.803 0.079 0.000 0.838 160 Q CB -0.270 28.493 28.738 0.041 0.000 0.899 160 Q HN 0.636 nan 8.270 nan 0.000 0.423 161 E N 1.236 121.468 120.200 0.052 0.000 2.085 161 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 161 E C 1.802 178.365 176.600 -0.061 0.000 0.994 161 E CA 1.157 57.568 56.400 0.018 0.000 0.801 161 E CB -0.303 29.436 29.700 0.064 0.000 0.743 161 E HN 0.309 nan 8.360 nan 0.000 0.453 162 L N 0.124 121.342 121.223 -0.008 0.000 2.083 162 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 162 L C 2.438 179.372 176.870 0.106 0.000 1.083 162 L CA 1.623 56.446 54.840 -0.029 0.000 0.752 162 L CB -0.353 41.743 42.059 0.063 0.000 0.899 162 L HN 0.219 nan 8.230 nan 0.000 0.433 163 E N -0.281 120.009 120.200 0.150 0.000 2.158 163 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 163 E C 2.079 178.649 176.600 -0.051 0.000 0.982 163 E CA 0.664 57.076 56.400 0.020 0.000 0.823 163 E CB 0.135 29.816 29.700 -0.032 0.000 0.766 163 E HN 0.318 nan 8.360 nan 0.000 0.468 164 K N 0.720 121.090 120.400 -0.049 0.000 1.984 164 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 164 K C 1.824 178.370 176.600 -0.089 0.000 1.046 164 K CA 1.031 57.283 56.287 -0.058 0.000 0.934 164 K CB 0.259 32.738 32.500 -0.035 0.000 0.717 164 K HN -0.103 nan 8.250 nan 0.000 0.438 165 R N -0.077 120.322 120.500 -0.169 0.000 2.317 165 R HA 0.204 4.544 4.340 -0.000 0.000 0.208 165 R C 0.448 176.586 176.300 -0.271 0.000 0.914 165 R CA 0.189 56.166 56.100 -0.206 0.000 1.060 165 R CB 0.089 30.261 30.300 -0.213 0.000 1.015 165 R HN 0.318 nan 8.270 nan 0.000 0.498 166 M N 1.168 120.605 119.600 -0.271 0.000 2.264 166 M HA 0.190 4.670 4.480 -0.000 0.000 0.352 166 M C -1.298 174.993 176.300 -0.015 0.000 1.173 166 M CA -1.856 53.370 55.300 -0.125 0.000 1.075 166 M CB 1.605 34.180 32.600 -0.042 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 0.048 177.360 177.300 0.019 0.000 1.163 167 P CA 1.307 64.413 63.100 0.010 0.000 0.889 167 P CB 0.139 31.842 31.700 0.006 0.000 0.790 168 M N -0.249 119.389 119.600 0.063 0.000 2.255 168 M HA 0.105 4.585 4.480 -0.000 0.000 0.336 168 M C 0.143 176.469 176.300 0.043 0.000 1.135 168 M CA -0.113 55.232 55.300 0.075 0.000 1.145 168 M CB 0.204 32.884 32.600 0.133 0.000 1.473 168 M HN -0.153 nan 8.290 nan 0.000 0.462 169 D N 2.854 123.246 120.400 -0.012 0.000 2.456 169 D HA 0.182 4.822 4.640 -0.000 0.000 0.219 169 D C 0.206 176.459 176.300 -0.078 0.000 1.126 169 D CA -0.410 53.509 54.000 -0.135 0.000 0.890 169 D CB 0.034 40.771 40.800 -0.105 0.000 1.025 169 D HN 0.419 nan 8.370 nan 0.000 0.511 170 F N 1.590 121.548 119.950 0.013 0.000 2.804 170 F HA 0.282 4.809 4.527 -0.000 0.000 0.303 170 F C 1.033 176.841 175.800 0.015 0.000 1.154 170 F CA -0.719 57.291 58.000 0.017 0.000 1.401 170 F CB -0.149 38.864 39.000 0.022 0.000 1.106 170 F HN 0.015 nan 8.300 nan 0.000 0.568 171 K N 0.907 121.224 120.400 -0.139 0.000 3.069 171 K HA -0.160 4.160 4.320 -0.000 0.000 0.267 171 K C 0.782 177.412 176.600 0.051 0.000 1.082 171 K CA 0.798 57.053 56.287 -0.054 0.000 0.782 171 K CB -2.112 30.402 32.500 0.024 0.000 1.230 171 K HN 1.145 nan 8.250 nan 0.000 0.488 172 G N -1.772 107.074 108.800 0.078 0.000 2.828 172 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.463 172 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.463 172 G C -0.223 174.911 174.900 0.390 0.000 1.394 172 G CA -0.093 45.187 45.100 0.301 0.000 0.862 172 G HN 1.073 nan 8.290 nan 0.000 0.540 173 V N -2.237 117.825 119.914 0.246 0.000 3.001 173 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 173 V C 0.430 176.507 176.094 -0.027 0.000 1.099 173 V CA -1.407 60.929 62.300 0.060 0.000 0.989 173 V CB 2.059 33.844 31.823 -0.064 0.000 1.040 173 V HN 1.037 nan 8.190 nan 0.000 0.434 174 I N 2.491 123.014 120.570 -0.078 0.000 2.336 174 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 174 I C -0.553 175.461 176.117 -0.172 0.000 0.991 174 I CA -0.777 60.469 61.300 -0.090 0.000 1.227 174 I CB 1.865 39.830 38.000 -0.058 0.000 1.366 174 I HN 0.469 nan 8.210 nan 0.000 0.466 175 V N 7.011 126.794 119.914 -0.218 0.000 2.547 175 V HA 0.479 4.599 4.120 -0.000 0.000 0.299 175 V C -0.098 175.923 176.094 -0.122 0.000 1.040 175 V CA -0.730 61.417 62.300 -0.255 0.000 0.913 175 V CB 1.798 33.336 31.823 -0.475 0.000 0.992 175 V HN 0.660 nan 8.190 nan 0.000 0.449 176 K N 4.422 124.767 120.400 -0.091 0.000 2.464 176 K HA 0.695 5.015 4.320 -0.000 0.000 0.253 176 K C -1.529 175.058 176.600 -0.022 0.000 0.933 176 K CA -0.681 55.580 56.287 -0.044 0.000 0.801 176 K CB 2.902 35.380 32.500 -0.036 0.000 1.271 176 K HN 0.478 nan 8.250 nan 0.000 0.430 177 I N 2.032 122.600 120.570 -0.004 0.000 2.474 177 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 177 I C -0.614 175.515 176.117 0.021 0.000 1.005 177 I CA -1.299 60.009 61.300 0.014 0.000 1.113 177 I CB 2.000 40.010 38.000 0.017 0.000 1.289 177 I HN 0.156 nan 8.210 nan 0.000 0.436 178 V N 4.922 124.865 119.914 0.048 0.000 2.495 178 V HA 0.538 4.658 4.120 -0.000 0.000 0.298 178 V C -0.798 175.353 176.094 0.095 0.000 1.031 178 V CA -0.293 62.052 62.300 0.076 0.000 0.871 178 V CB 1.720 33.608 31.823 0.110 0.000 0.988 178 V HN 0.971 nan 8.190 nan 0.000 0.432 179 D N 2.285 122.709 120.400 0.041 0.000 2.779 179 D HA 0.222 4.862 4.640 -0.000 0.000 0.331 179 D C 0.748 176.769 176.300 -0.466 0.000 1.331 179 D CA -0.471 53.409 54.000 -0.201 0.000 0.866 179 D CB 0.744 41.424 40.800 -0.200 0.000 1.409 179 D HN 0.390 nan 8.370 nan 0.000 0.486 180 K N -0.623 119.032 120.400 -1.241 0.000 2.189 180 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 180 K C -0.249 176.265 176.600 -0.142 0.000 1.046 180 K CA 1.274 57.046 56.287 -0.857 0.000 0.928 180 K CB -0.577 31.537 32.500 -0.643 0.000 0.720 180 K HN 0.435 nan 8.250 nan 0.000 0.458 184 I N 1.152 121.668 120.570 -0.090 0.000 2.404 184 I HA 0.651 4.821 4.170 -0.000 0.000 0.293 184 I C 0.189 176.285 176.117 -0.035 0.000 0.992 184 I CA -0.774 60.502 61.300 -0.040 0.000 1.149 184 I CB 2.061 40.040 38.000 -0.034 0.000 1.315 184 I HN 0.724 nan 8.210 nan 0.000 0.446 185 R N 4.475 124.963 120.500 -0.019 0.000 2.740 185 R HA 0.556 4.896 4.340 -0.000 0.000 0.273 185 R C -1.419 174.876 176.300 -0.008 0.000 0.998 185 R CA -1.012 55.080 56.100 -0.014 0.000 0.900 185 R CB 1.803 32.096 30.300 -0.012 0.000 1.223 185 R HN 0.601 nan 8.270 nan 0.000 0.466 186 Q N 2.152 121.949 119.800 -0.005 0.000 2.325 186 Q HA 0.285 4.625 4.340 -0.000 0.000 0.262 186 Q C -0.960 175.047 176.000 0.013 0.000 0.968 186 Q CA -0.886 54.915 55.803 -0.004 0.000 0.877 186 Q CB 1.995 30.729 28.738 -0.006 0.000 1.253 186 Q HN 0.581 nan 8.270 nan 0.000 0.448 187 V N 5.601 125.527 119.914 0.021 0.000 2.324 187 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 187 V C 0.786 176.929 176.094 0.081 0.000 1.144 187 V CA 0.322 62.660 62.300 0.063 0.000 1.158 187 V CB -0.519 31.370 31.823 0.111 0.000 1.254 187 V HN 0.878 nan 8.190 nan 0.000 0.492 188 D N 2.699 123.135 120.400 0.060 0.000 2.384 188 D HA -0.145 4.495 4.640 -0.000 0.000 0.222 188 D C 0.501 176.850 176.300 0.082 0.000 0.976 188 D CA 0.588 54.624 54.000 0.060 0.000 0.915 188 D CB -0.008 40.815 40.800 0.038 0.000 0.896 188 D HN 0.688 nan 8.370 nan 0.000 0.523 189 D N -0.722 119.739 120.400 0.102 0.000 2.456 189 D HA 0.103 4.743 4.640 -0.000 0.000 0.287 189 D C -0.599 175.788 176.300 0.144 0.000 1.186 189 D CA -0.826 53.230 54.000 0.092 0.000 0.916 189 D CB -0.200 40.628 40.800 0.047 0.000 1.029 189 D HN 0.118 nan 8.370 nan 0.000 0.498 190 F N 0.727 120.684 119.950 0.012 0.000 2.831 190 F HA 0.106 4.633 4.527 -0.000 0.000 0.334 190 F C 1.373 177.184 175.800 0.019 0.000 1.071 190 F CA -0.031 57.979 58.000 0.016 0.000 1.172 190 F CB 0.778 39.791 39.000 0.021 0.000 1.054 190 F HN -0.069 nan 8.300 nan 0.000 0.572 191 Q N 1.297 121.188 119.800 0.152 0.000 2.557 191 Q HA 0.325 4.665 4.340 -0.000 0.000 0.217 191 Q C 0.244 176.241 176.000 -0.006 0.000 0.978 191 Q CA 0.806 56.663 55.803 0.089 0.000 0.950 191 Q CB 0.141 28.922 28.738 0.072 0.000 0.991 191 Q HN 0.274 nan 8.270 nan 0.000 0.533 192 A N -0.446 122.329 122.820 -0.075 0.000 2.051 192 A HA 0.083 4.403 4.320 -0.000 0.000 0.234 192 A C -0.670 176.830 177.584 -0.140 0.000 2.211 192 A CA -0.639 51.335 52.037 -0.105 0.000 1.967 192 A CB -0.363 18.604 19.000 -0.054 0.000 0.646 192 A HN 0.140 nan 8.150 nan 0.000 0.933 193 Q N 0.000 119.643 119.800 -0.262 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.661 55.803 -0.237 0.000 1.022 193 Q CB 0.000 28.565 28.738 -0.289 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481