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 2trm_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQR DATA SEQUENCE LXXGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNNIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.009 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 17 V N 3.876 123.801 119.914 0.019 0.000 2.398 17 V HA 0.704 4.824 4.120 -0.000 0.000 0.286 17 V C 1.069 177.178 176.094 0.026 0.000 1.026 17 V CA 0.495 62.808 62.300 0.022 0.000 0.868 17 V CB 1.331 33.173 31.823 0.033 0.000 0.982 17 V HN 1.163 nan 8.190 nan 0.000 0.443 18 G N 3.626 112.434 108.800 0.014 0.000 2.160 18 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.251 18 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.251 18 G C 0.464 175.385 174.900 0.034 0.000 1.008 18 G CA 0.171 45.279 45.100 0.013 0.000 0.724 18 G HN 1.292 nan 8.290 nan 0.000 0.514 19 G N -0.842 107.968 108.800 0.017 0.000 2.568 19 G HA2 0.836 4.796 3.960 -0.000 0.000 0.293 19 G HA3 0.836 4.796 3.960 -0.000 0.000 0.293 19 G C -0.273 174.667 174.900 0.066 0.000 1.347 19 G CA -0.459 44.636 45.100 -0.008 0.000 1.039 19 G HN 1.195 nan 8.290 nan 0.000 0.523 20 Y N -2.943 117.347 120.300 -0.017 0.000 2.598 20 Y HA 0.704 5.254 4.550 -0.000 0.000 0.340 20 Y C -0.072 175.812 175.900 -0.026 0.000 1.038 20 Y CA -1.369 56.721 58.100 -0.017 0.000 1.100 20 Y CB 0.868 39.323 38.460 -0.009 0.000 1.281 20 Y HN 0.360 nan 8.280 nan 0.000 0.488 21 T N 2.704 117.336 114.554 0.130 0.000 2.737 21 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 21 T C -0.221 174.562 174.700 0.139 0.000 0.922 21 T CA -0.445 61.693 62.100 0.063 0.000 1.079 21 T CB -0.711 68.209 68.868 0.087 0.000 0.892 21 T HN 0.777 nan 8.240 nan 0.000 0.514 22 c N 4.453 123.080 118.600 0.045 0.000 2.657 22 c HA 0.073 4.643 4.570 -0.000 0.000 0.420 22 c C 1.216 175.368 174.090 0.103 0.000 1.323 22 c CA -0.993 55.385 56.329 0.081 0.000 1.894 22 c CB -0.492 42.006 42.510 -0.019 0.000 2.681 22 c HN 0.639 nan 8.230 nan 0.000 0.613 23 Q N 2.288 122.128 119.800 0.068 0.000 2.247 23 Q HA 0.028 4.368 4.340 -0.000 0.000 0.288 23 Q C 0.593 176.509 176.000 -0.140 0.000 1.079 23 Q CA 0.679 56.468 55.803 -0.023 0.000 0.932 23 Q CB 0.245 28.987 28.738 0.007 0.000 1.133 23 Q HN 0.887 nan 8.270 nan 0.000 0.377 24 E N 3.222 123.190 120.200 -0.386 0.000 2.585 24 E HA -0.177 4.173 4.350 -0.000 0.000 0.252 24 E C -0.197 176.277 176.600 -0.211 0.000 0.981 24 E CA -0.021 56.000 56.400 -0.632 0.000 0.943 24 E CB 0.127 29.315 29.700 -0.854 0.000 0.923 24 E HN 0.484 nan 8.360 nan 0.000 0.486 25 N N 1.683 120.335 118.700 -0.080 0.000 2.850 25 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 25 N C 0.499 176.002 175.510 -0.010 0.000 1.060 25 N CA 1.280 54.328 53.050 -0.002 0.000 0.825 25 N CB -1.718 36.770 38.487 0.002 0.000 1.132 25 N HN 0.725 nan 8.380 nan 0.000 0.564 26 S N -1.655 114.031 115.700 -0.023 0.000 2.562 26 S HA 0.176 4.646 4.470 -0.000 0.000 0.221 26 S C 0.738 175.332 174.600 -0.009 0.000 0.975 26 S CA 0.405 58.604 58.200 -0.003 0.000 0.918 26 S CB 0.499 63.704 63.200 0.009 0.000 0.772 26 S HN 0.080 nan 8.310 nan 0.000 0.531 27 V N 3.228 123.090 119.914 -0.086 0.000 2.361 27 V HA 0.341 4.461 4.120 -0.000 0.000 0.252 27 V C -1.771 174.149 176.094 -0.290 0.000 0.986 27 V CA -1.417 60.709 62.300 -0.289 0.000 1.033 27 V CB 1.045 32.614 31.823 -0.424 0.000 1.282 27 V HN 0.215 nan 8.190 nan 0.000 0.514 28 P HA -0.153 nan 4.420 nan 0.000 0.223 28 P C 1.334 178.646 177.300 0.020 0.000 1.151 28 P CA 1.164 64.266 63.100 0.003 0.000 0.787 28 P CB 0.099 31.840 31.700 0.069 0.000 0.788 29 Y N -0.721 119.611 120.300 0.054 0.000 2.561 29 Y HA 0.206 4.756 4.550 -0.000 0.000 0.291 29 Y C 1.192 177.132 175.900 0.067 0.000 1.141 29 Y CA -0.587 57.545 58.100 0.053 0.000 1.303 29 Y CB -1.390 37.094 38.460 0.040 0.000 1.015 29 Y HN -0.143 nan 8.280 nan 0.000 0.547 30 Q N 2.680 122.274 119.800 -0.345 0.000 2.296 30 Q HA 0.411 4.751 4.340 -0.000 0.000 0.262 30 Q C -0.590 175.461 176.000 0.083 0.000 0.981 30 Q CA -0.486 55.228 55.803 -0.148 0.000 0.905 30 Q CB 1.205 29.786 28.738 -0.261 0.000 1.186 30 Q HN 0.368 nan 8.270 nan 0.000 0.399 31 V N 1.058 121.049 119.914 0.127 0.000 2.960 31 V HA 0.859 4.979 4.120 -0.000 0.000 0.315 31 V C -0.622 175.540 176.094 0.114 0.000 1.087 31 V CA -0.736 61.626 62.300 0.104 0.000 0.982 31 V CB 2.087 33.925 31.823 0.027 0.000 1.039 31 V HN 0.715 nan 8.190 nan 0.000 0.437 32 S N 3.284 118.949 115.700 -0.059 0.000 2.475 32 S HA 0.718 5.188 4.470 -0.000 0.000 0.298 32 S C -0.645 173.768 174.600 -0.311 0.000 1.119 32 S CA -0.772 57.334 58.200 -0.157 0.000 1.085 32 S CB 0.746 63.716 63.200 -0.383 0.000 1.028 32 S HN 0.803 nan 8.310 nan 0.000 0.489 33 L N 4.411 125.322 121.223 -0.520 0.000 2.275 33 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 33 L C 0.326 176.867 176.870 -0.548 0.000 1.046 33 L CA -0.679 53.791 54.840 -0.618 0.000 0.805 33 L CB 1.151 42.727 42.059 -0.805 0.000 1.193 33 L HN 0.692 nan 8.230 nan 0.000 0.426 38 G N 0.963 109.550 108.800 -0.355 0.000 2.201 38 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.212 38 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.212 38 G C -0.349 174.596 174.900 0.074 0.000 0.994 38 G CA 0.416 45.461 45.100 -0.091 0.000 0.644 38 G HN 1.341 nan 8.290 nan 0.000 0.508 39 Y N -1.678 118.626 120.300 0.008 0.000 2.641 39 Y HA 0.714 5.264 4.550 0.000 0.000 0.333 39 Y C -0.410 175.565 175.900 0.125 0.000 1.174 39 Y CA -1.661 56.465 58.100 0.043 0.000 1.057 39 Y CB 0.346 38.829 38.460 0.037 0.000 1.322 39 Y HN 0.286 nan 8.280 nan 0.000 0.457 40 H N 3.120 122.249 119.070 0.099 0.000 2.929 40 H HA 0.163 4.719 4.556 -0.000 0.000 0.317 40 H C -0.621 174.842 175.328 0.224 0.000 1.031 40 H CA 1.009 57.065 56.048 0.014 0.000 1.466 40 H CB 0.840 30.557 29.762 -0.074 0.000 1.482 40 H HN 0.910 nan 8.280 nan 0.000 0.561 41 F N 2.069 121.662 119.950 -0.595 0.000 2.912 41 F HA 0.372 4.899 4.527 -0.000 0.000 0.357 41 F C -0.584 175.018 175.800 -0.330 0.000 1.003 41 F CA -0.547 57.286 58.000 -0.278 0.000 1.132 41 F CB 0.282 39.178 39.000 -0.174 0.000 1.055 41 F HN 0.365 nan 8.300 nan 0.000 0.572 42 c N 0.215 118.142 118.600 -1.123 0.000 3.293 42 c HA 0.873 5.442 4.570 -0.000 0.000 0.362 42 c C 0.343 174.128 174.090 -0.508 0.000 1.539 42 c CA -0.262 55.669 56.329 -0.662 0.000 1.201 42 c CB 1.299 43.398 42.510 -0.685 0.000 1.770 42 c HN 0.712 nan 8.230 nan 0.000 0.440 43 G N -0.804 107.875 108.800 -0.201 0.000 2.818 43 G HA2 0.864 4.824 3.960 -0.000 0.000 0.286 43 G HA3 0.864 4.824 3.960 -0.000 0.000 0.286 43 G C -0.852 174.022 174.900 -0.044 0.000 1.364 43 G CA 0.064 45.157 45.100 -0.011 0.000 0.938 43 G HN 1.528 nan 8.290 nan 0.000 0.490 44 G N -1.256 107.561 108.800 0.029 0.000 2.489 44 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 44 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 44 G C -1.044 173.911 174.900 0.092 0.000 1.487 44 G CA -0.156 44.967 45.100 0.038 0.000 0.795 44 G HN 1.133 nan 8.290 nan 0.000 0.513 45 S N -0.652 115.125 115.700 0.129 0.000 2.532 45 S HA 0.639 5.109 4.470 -0.000 0.000 0.301 45 S C -0.737 173.960 174.600 0.161 0.000 1.083 45 S CA -0.680 57.640 58.200 0.200 0.000 1.025 45 S CB 2.070 65.433 63.200 0.272 0.000 1.056 45 S HN 0.769 nan 8.310 nan 0.000 0.494 46 L N 3.078 124.405 121.223 0.174 0.000 2.283 46 L HA 0.385 4.725 4.340 -0.000 0.000 0.287 46 L C 0.359 177.313 176.870 0.141 0.000 1.073 46 L CA -0.367 54.557 54.840 0.141 0.000 0.822 46 L CB 0.162 42.294 42.059 0.122 0.000 1.186 46 L HN 0.778 nan 8.230 nan 0.000 0.436 47 I N 1.827 122.475 120.570 0.129 0.000 3.645 47 I HA 0.359 4.529 4.170 -0.000 0.000 0.300 47 I C 0.424 176.596 176.117 0.092 0.000 1.260 47 I CA 0.237 61.596 61.300 0.098 0.000 1.365 47 I CB -0.873 37.176 38.000 0.081 0.000 1.077 47 I HN 0.698 nan 8.210 nan 0.000 0.439 48 N N -0.140 118.635 118.700 0.126 0.000 3.243 48 N HA 0.214 4.954 4.740 -0.000 0.000 0.280 48 N C -0.469 175.117 175.510 0.126 0.000 1.545 48 N CA -0.174 52.950 53.050 0.123 0.000 0.854 48 N CB 0.623 39.186 38.487 0.127 0.000 1.612 48 N HN -0.002 nan 8.380 nan 0.000 0.577 49 D N -1.292 119.173 120.400 0.108 0.000 2.323 49 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 49 D C 0.295 176.627 176.300 0.053 0.000 1.129 49 D CA 0.700 54.745 54.000 0.075 0.000 0.865 49 D CB 0.057 40.891 40.800 0.056 0.000 0.913 49 D HN 0.644 nan 8.370 nan 0.000 0.517 50 Q N -1.606 118.237 119.800 0.073 0.000 1.752 50 Q HA 0.131 4.471 4.340 -0.000 0.000 0.169 50 Q C -1.221 174.663 176.000 -0.195 0.000 0.747 50 Q CA -0.341 55.419 55.803 -0.072 0.000 0.814 50 Q CB 0.732 29.417 28.738 -0.088 0.000 1.218 50 Q HN 0.175 nan 8.270 nan 0.000 0.384 51 W N 0.627 121.923 121.300 -0.007 0.000 2.739 51 W HA 0.606 5.265 4.660 -0.000 0.000 0.331 51 W C -0.645 175.874 176.519 0.001 0.000 1.049 51 W CA -0.626 56.711 57.345 -0.013 0.000 1.234 51 W CB 1.544 30.985 29.460 -0.030 0.000 1.404 51 W HN -0.276 nan 8.180 nan 0.000 0.477 52 V N 4.361 124.415 119.914 0.233 0.000 2.487 52 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 52 V C -0.533 175.659 176.094 0.163 0.000 1.028 52 V CA -1.173 61.214 62.300 0.145 0.000 0.860 52 V CB 1.394 33.251 31.823 0.056 0.000 0.991 52 V HN 0.368 nan 8.190 nan 0.000 0.427 53 V N 4.517 124.514 119.914 0.137 0.000 2.481 53 V HA 0.865 4.985 4.120 -0.000 0.000 0.286 53 V C -0.002 176.142 176.094 0.083 0.000 1.042 53 V CA 0.684 63.062 62.300 0.130 0.000 0.928 53 V CB 1.731 33.634 31.823 0.133 0.000 0.986 53 V HN 0.996 nan 8.190 nan 0.000 0.462 54 S N 3.951 119.688 115.700 0.063 0.000 2.973 54 S HA 0.901 5.371 4.470 -0.000 0.000 0.317 54 S C -0.530 174.058 174.600 -0.019 0.000 1.196 54 S CA -0.071 58.130 58.200 0.001 0.000 0.894 54 S CB 1.551 64.719 63.200 -0.054 0.000 1.292 54 S HN 1.547 nan 8.310 nan 0.000 0.614 55 A N 0.285 123.053 122.820 -0.086 0.000 2.325 55 A HA 0.785 5.105 4.320 -0.000 0.000 0.333 55 A C 0.654 178.115 177.584 -0.205 0.000 1.155 55 A CA 0.077 52.044 52.037 -0.117 0.000 0.814 55 A CB 0.923 19.811 19.000 -0.186 0.000 1.206 55 A HN 1.187 nan 8.150 nan 0.000 0.482 56 A N 0.662 123.282 122.820 -0.334 0.000 2.206 56 A HA 0.003 4.323 4.320 -0.000 0.000 0.211 56 A C 1.427 178.607 177.584 -0.674 0.000 1.158 56 A CA 1.175 52.858 52.037 -0.590 0.000 0.761 56 A CB -0.756 17.604 19.000 -1.066 0.000 0.801 56 A HN 1.018 nan 8.150 nan 0.000 0.473 57 H N -2.679 116.164 119.070 -0.378 0.000 2.547 57 H HA 0.117 4.673 4.556 0.000 0.000 0.274 57 H C 0.478 175.836 175.328 0.051 0.000 1.024 57 H CA 0.844 56.879 56.048 -0.022 0.000 1.155 57 H CB -0.308 29.580 29.762 0.211 0.000 1.344 57 H HN 0.328 nan 8.280 nan 0.000 0.598 58 c N 0.667 119.146 118.600 -0.201 0.000 3.243 58 c HA 0.138 4.708 4.570 -0.000 0.000 0.286 58 c C 0.384 174.540 174.090 0.109 0.000 1.373 58 c CA -0.660 55.622 56.329 -0.078 0.000 1.749 58 c CB -1.716 40.655 42.510 -0.233 0.000 2.313 58 c HN 0.597 nan 8.230 nan 0.000 0.644 59 Y N 3.343 123.627 120.300 -0.028 0.000 2.717 59 Y HA 0.217 4.767 4.550 -0.000 0.000 0.330 59 Y C 0.431 176.341 175.900 0.016 0.000 1.217 59 Y CA 1.184 59.281 58.100 -0.005 0.000 1.506 59 Y CB 0.173 38.607 38.460 -0.043 0.000 1.268 59 Y HN 0.253 nan 8.280 nan 0.000 0.561 60 K N 2.704 122.706 120.400 -0.664 0.000 2.477 60 K HA 0.217 4.537 4.320 -0.000 0.000 0.255 60 K C 0.504 176.678 176.600 -0.710 0.000 0.952 60 K CA -0.175 55.841 56.287 -0.451 0.000 0.826 60 K CB 2.056 34.324 32.500 -0.387 0.000 1.331 60 K HN 0.623 nan 8.250 nan 0.000 0.437 61 S N 0.994 116.505 115.700 -0.315 0.000 2.481 61 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 61 S C 0.344 174.830 174.600 -0.190 0.000 0.996 61 S CA 0.252 58.347 58.200 -0.174 0.000 0.942 61 S CB -0.201 63.001 63.200 0.003 0.000 0.768 61 S HN 0.555 nan 8.310 nan 0.000 0.520 62 R N -0.069 120.303 120.500 -0.212 0.000 2.522 62 R HA 0.699 5.039 4.340 -0.000 0.000 0.283 62 R C -1.698 174.496 176.300 -0.176 0.000 1.074 62 R CA -0.476 55.526 56.100 -0.163 0.000 0.925 62 R CB 1.325 31.555 30.300 -0.116 0.000 1.205 62 R HN 0.171 nan 8.270 nan 0.000 0.436 63 I N 1.682 122.170 120.570 -0.136 0.000 2.686 63 I HA 0.305 4.475 4.170 -0.000 0.000 0.295 63 I C -0.420 175.646 176.117 -0.085 0.000 1.114 63 I CA -0.767 60.488 61.300 -0.075 0.000 1.038 63 I CB 2.752 40.720 38.000 -0.053 0.000 1.238 63 I HN 0.569 nan 8.210 nan 0.000 0.420 64 Q N 4.958 124.706 119.800 -0.086 0.000 2.712 64 Q HA 0.694 5.034 4.340 -0.000 0.000 0.267 64 Q C -1.276 174.626 176.000 -0.163 0.000 1.062 64 Q CA -0.848 54.887 55.803 -0.112 0.000 0.888 64 Q CB 2.313 30.978 28.738 -0.122 0.000 1.374 64 Q HN 0.534 nan 8.270 nan 0.000 0.498 65 R N 1.200 121.564 120.500 -0.228 0.000 3.072 65 R HA 0.229 4.569 4.340 -0.000 0.000 0.293 65 R C -1.592 174.651 176.300 -0.095 0.000 1.210 65 R CA -0.242 55.697 56.100 -0.268 0.000 1.121 65 R CB 0.520 30.464 30.300 -0.594 0.000 1.286 65 R HN 0.464 nan 8.270 nan 0.000 0.393 70 E N -0.191 120.102 120.200 0.155 0.000 2.283 70 E HA 0.571 4.921 4.350 -0.000 0.000 0.271 70 E C 0.380 177.215 176.600 0.393 0.000 1.031 70 E CA -0.389 56.108 56.400 0.160 0.000 0.868 70 E CB 2.355 31.976 29.700 -0.133 0.000 1.094 70 E HN 0.416 nan 8.360 nan 0.000 0.401 71 H N 1.491 120.733 119.070 0.287 0.000 2.460 71 H HA 0.158 4.714 4.556 -0.000 0.000 0.140 71 H C -0.253 175.287 175.328 0.354 0.000 1.101 71 H CA 0.053 56.281 56.048 0.299 0.000 1.101 71 H CB 0.095 29.944 29.762 0.145 0.000 0.893 71 H HN 0.438 nan 8.280 nan 0.000 0.286 72 N N 0.371 119.114 118.700 0.071 0.000 2.458 72 N HA 0.137 4.877 4.740 -0.000 0.000 0.270 72 N C 0.439 175.944 175.510 -0.008 0.000 1.102 72 N CA -0.028 53.025 53.050 0.004 0.000 0.967 72 N CB 0.684 39.201 38.487 0.051 0.000 1.078 72 N HN 0.398 nan 8.380 nan 0.000 0.471 73 I N 3.174 123.686 120.570 -0.097 0.000 3.059 73 I HA 0.042 4.212 4.170 -0.000 0.000 0.270 73 I C 0.722 176.749 176.117 -0.151 0.000 1.238 73 I CA 0.585 61.694 61.300 -0.318 0.000 1.478 73 I CB 0.002 37.566 38.000 -0.727 0.000 1.097 73 I HN 0.648 nan 8.210 nan 0.000 0.455 74 N N -0.333 118.330 118.700 -0.060 0.000 2.214 74 N HA 0.227 4.967 4.740 -0.000 0.000 0.214 74 N C -0.949 174.568 175.510 0.012 0.000 1.132 74 N CA 0.251 53.290 53.050 -0.017 0.000 0.856 74 N CB 1.428 39.911 38.487 -0.007 0.000 1.020 74 N HN -0.014 nan 8.380 nan 0.000 0.509 75 V N 1.706 121.634 119.914 0.023 0.000 2.655 75 V HA 0.286 4.406 4.120 -0.000 0.000 0.301 75 V C -0.007 176.116 176.094 0.048 0.000 1.082 75 V CA -0.830 61.491 62.300 0.036 0.000 0.899 75 V CB 2.816 34.661 31.823 0.038 0.000 1.014 75 V HN 0.010 nan 8.190 nan 0.000 0.429 76 L N 4.005 125.253 121.223 0.043 0.000 2.534 76 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 76 L C 1.044 177.933 176.870 0.033 0.000 1.178 76 L CA 0.594 55.456 54.840 0.036 0.000 0.907 76 L CB 0.557 42.618 42.059 0.003 0.000 1.164 76 L HN 0.834 nan 8.230 nan 0.000 0.482 77 E N 1.681 121.906 120.200 0.043 0.000 2.364 77 E HA 0.179 4.529 4.350 -0.000 0.000 0.203 77 E C 1.296 177.911 176.600 0.026 0.000 0.888 77 E CA 0.601 57.028 56.400 0.046 0.000 0.989 77 E CB 0.824 30.572 29.700 0.079 0.000 0.985 77 E HN 0.990 nan 8.360 nan 0.000 0.499 78 G N 0.818 109.625 108.800 0.012 0.000 3.465 78 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.196 78 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.196 78 G C 0.689 175.587 174.900 -0.003 0.000 1.170 78 G CA -0.170 44.928 45.100 -0.004 0.000 0.887 78 G HN 0.047 nan 8.290 nan 0.000 0.444 79 N N 1.971 120.684 118.700 0.022 0.000 2.515 79 N HA 0.164 4.904 4.740 -0.000 0.000 0.191 79 N C 0.256 175.795 175.510 0.048 0.000 1.182 79 N CA 0.668 53.738 53.050 0.033 0.000 0.879 79 N CB 0.334 38.849 38.487 0.046 0.000 0.984 79 N HN 0.586 nan 8.380 nan 0.000 0.453 80 E N 0.610 120.838 120.200 0.045 0.000 2.345 80 E HA 0.297 4.647 4.350 -0.000 0.000 0.259 80 E C -0.215 176.409 176.600 0.040 0.000 1.117 80 E CA 0.063 56.524 56.400 0.102 0.000 0.913 80 E CB 0.919 30.721 29.700 0.169 0.000 1.057 80 E HN 0.024 nan 8.360 nan 0.000 0.432 81 Q N 1.129 121.035 119.800 0.177 0.000 2.296 81 Q HA 0.331 4.671 4.340 -0.000 0.000 0.254 81 Q C -1.431 174.819 176.000 0.417 0.000 0.936 81 Q CA -0.161 55.730 55.803 0.146 0.000 0.834 81 Q CB 1.341 30.128 28.738 0.082 0.000 1.340 81 Q HN 0.476 nan 8.270 nan 0.000 0.428 82 F N 2.507 122.432 119.950 -0.042 0.000 2.449 82 F HA 0.695 5.223 4.527 0.000 0.000 0.342 82 F C -0.078 175.691 175.800 -0.052 0.000 1.127 82 F CA -1.221 56.748 58.000 -0.053 0.000 0.975 82 F CB 1.514 40.482 39.000 -0.053 0.000 1.146 82 F HN 0.147 nan 8.300 nan 0.000 0.444 83 V N 2.297 122.275 119.914 0.107 0.000 2.841 83 V HA 0.291 4.411 4.120 -0.000 0.000 0.310 83 V C -0.494 175.586 176.094 -0.023 0.000 1.090 83 V CA -1.237 61.079 62.300 0.026 0.000 0.930 83 V CB 2.062 33.883 31.823 -0.003 0.000 1.014 83 V HN 0.684 nan 8.190 nan 0.000 0.425 84 N N 0.828 119.507 118.700 -0.035 0.000 2.347 84 N HA 0.607 5.347 4.740 -0.000 0.000 0.253 84 N C -0.108 175.348 175.510 -0.090 0.000 1.274 84 N CA -0.044 52.969 53.050 -0.061 0.000 0.941 84 N CB 0.535 38.990 38.487 -0.052 0.000 1.200 84 N HN 0.994 nan 8.380 nan 0.000 0.514 85 A N 0.217 122.977 122.820 -0.101 0.000 2.280 85 A HA 0.604 4.924 4.320 -0.000 0.000 0.320 85 A C 0.789 178.299 177.584 -0.123 0.000 1.366 85 A CA -0.570 51.392 52.037 -0.125 0.000 0.938 85 A CB 0.096 19.024 19.000 -0.121 0.000 1.157 85 A HN 0.767 nan 8.150 nan 0.000 0.536 86 A N 3.547 126.274 122.820 -0.155 0.000 1.828 86 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 86 A C 1.048 178.563 177.584 -0.115 0.000 1.203 86 A CA 1.363 53.316 52.037 -0.141 0.000 0.614 86 A CB -0.198 18.694 19.000 -0.182 0.000 0.844 86 A HN 0.693 nan 8.150 nan 0.000 0.445 87 K N -0.981 119.329 120.400 -0.149 0.000 2.316 87 K HA 0.702 5.022 4.320 -0.000 0.000 0.251 87 K C -1.573 175.001 176.600 -0.043 0.000 0.934 87 K CA -0.242 56.006 56.287 -0.066 0.000 0.802 87 K CB 2.318 34.797 32.500 -0.034 0.000 1.171 87 K HN 0.300 nan 8.250 nan 0.000 0.426 88 I N 3.528 124.128 120.570 0.049 0.000 2.439 88 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 88 I C -0.844 175.412 176.117 0.232 0.000 1.023 88 I CA -0.598 60.764 61.300 0.103 0.000 1.100 88 I CB 1.229 39.240 38.000 0.018 0.000 1.238 88 I HN 0.392 nan 8.210 nan 0.000 0.445 89 I N 6.953 127.673 120.570 0.250 0.000 2.354 89 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 89 I C -0.058 176.246 176.117 0.311 0.000 1.007 89 I CA -0.556 60.913 61.300 0.282 0.000 1.167 89 I CB 0.926 39.098 38.000 0.287 0.000 1.320 89 I HN 0.479 nan 8.210 nan 0.000 0.458 90 K N 4.584 125.118 120.400 0.224 0.000 2.185 90 K HA 0.293 4.613 4.320 -0.000 0.000 0.271 90 K C 0.035 176.754 176.600 0.198 0.000 1.013 90 K CA -0.790 55.565 56.287 0.113 0.000 0.943 90 K CB 0.898 33.366 32.500 -0.053 0.000 0.998 90 K HN 0.471 nan 8.250 nan 0.000 0.468 91 H N 4.299 123.349 119.070 -0.033 0.000 2.815 91 H HA 0.014 4.570 4.556 -0.000 0.000 0.350 91 H C -1.607 173.703 175.328 -0.030 0.000 1.080 91 H CA -1.641 54.255 56.048 -0.253 0.000 1.433 91 H CB 1.144 30.473 29.762 -0.722 0.000 1.432 91 H HN 0.447 nan 8.280 nan 0.000 0.592 92 P HA -0.125 nan 4.420 nan 0.000 0.220 92 P C 0.233 177.656 177.300 0.205 0.000 1.148 92 P CA 1.357 64.499 63.100 0.070 0.000 0.803 92 P CB 0.324 32.016 31.700 -0.014 0.000 0.782 93 N N -1.357 117.638 118.700 0.491 0.000 2.398 93 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 93 N C 0.392 175.983 175.510 0.134 0.000 1.122 93 N CA -0.438 52.757 53.050 0.241 0.000 0.866 93 N CB -0.433 38.162 38.487 0.180 0.000 0.970 93 N HN 0.105 nan 8.380 nan 0.000 0.462 94 F N 2.026 121.999 119.950 0.039 0.000 2.635 94 F HA -0.135 4.392 4.527 0.000 0.000 0.379 94 F C 0.328 176.108 175.800 -0.032 0.000 1.094 94 F CA 0.305 58.287 58.000 -0.030 0.000 1.300 94 F CB 0.463 39.457 39.000 -0.010 0.000 1.035 94 F HN -0.015 nan 8.300 nan 0.000 0.581 95 D N 6.641 126.538 120.400 -0.839 0.000 2.438 95 D HA 0.117 4.757 4.640 -0.000 0.000 0.257 95 D C 1.016 176.677 176.300 -1.065 0.000 1.148 95 D CA -0.466 53.101 54.000 -0.723 0.000 0.902 95 D CB 0.628 41.200 40.800 -0.379 0.000 1.062 95 D HN 0.738 nan 8.370 nan 0.000 0.518 96 R N 3.276 123.136 120.500 -1.067 0.000 2.261 96 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 96 R C 1.288 177.361 176.300 -0.377 0.000 1.141 96 R CA 1.069 56.786 56.100 -0.638 0.000 1.001 96 R CB 0.237 30.433 30.300 -0.173 0.000 0.866 96 R HN 0.235 nan 8.270 nan 0.000 0.468 97 K N -0.227 119.956 120.400 -0.361 0.000 2.005 97 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 97 K C 1.663 178.083 176.600 -0.301 0.000 1.044 97 K CA 1.800 57.928 56.287 -0.265 0.000 0.942 97 K CB 0.100 32.482 32.500 -0.197 0.000 0.727 97 K HN 0.350 nan 8.250 nan 0.000 0.439 98 T N -1.175 113.187 114.554 -0.320 0.000 3.069 98 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 98 T C 0.954 175.428 174.700 -0.377 0.000 1.053 98 T CA -0.269 61.634 62.100 -0.328 0.000 0.964 98 T CB 0.200 68.935 68.868 -0.222 0.000 1.005 98 T HN 0.243 nan 8.240 nan 0.000 0.532 99 L N 0.157 121.153 121.223 -0.378 0.000 4.739 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.437 99 L C 0.433 177.251 176.870 -0.086 0.000 1.117 99 L CA 0.700 55.399 54.840 -0.234 0.000 0.970 99 L CB -2.538 39.334 42.059 -0.313 0.000 1.965 99 L HN 0.585 nan 8.230 nan 0.000 0.872 100 N N 2.041 120.654 118.700 -0.145 0.000 2.412 100 N HA -0.013 4.727 4.740 -0.000 0.000 0.254 100 N C 0.675 176.177 175.510 -0.015 0.000 1.232 100 N CA 1.247 54.265 53.050 -0.053 0.000 0.880 100 N CB 0.081 38.515 38.487 -0.089 0.000 1.076 100 N HN 0.295 nan 8.380 nan 0.000 0.458 101 N N 1.103 119.826 118.700 0.039 0.000 2.726 101 N HA -0.259 4.481 4.740 -0.000 0.000 0.253 101 N C -1.398 174.129 175.510 0.028 0.000 1.059 101 N CA 0.087 53.108 53.050 -0.048 0.000 0.701 101 N CB -0.930 37.455 38.487 -0.170 0.000 0.899 101 N HN 0.586 nan 8.380 nan 0.000 0.548 102 N N 1.953 120.687 118.700 0.057 0.000 2.918 102 N HA 0.408 5.148 4.740 -0.000 0.000 0.247 102 N C -0.928 174.524 175.510 -0.097 0.000 1.117 102 N CA -0.039 53.099 53.050 0.146 0.000 1.005 102 N CB 0.210 38.870 38.487 0.289 0.000 1.297 102 N HN 0.488 nan 8.380 nan 0.000 0.513 103 I N 1.689 122.119 120.570 -0.233 0.000 2.752 103 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 103 I C -1.830 174.244 176.117 -0.072 0.000 1.219 103 I CA -0.813 60.352 61.300 -0.224 0.000 1.030 103 I CB 1.850 39.546 38.000 -0.508 0.000 1.259 103 I HN 0.269 nan 8.210 nan 0.000 0.423 104 M N 7.632 127.285 119.600 0.089 0.000 2.484 104 M HA 0.546 5.026 4.480 -0.000 0.000 0.289 104 M C -2.268 174.201 176.300 0.283 0.000 1.206 104 M CA -0.620 54.809 55.300 0.214 0.000 0.892 104 M CB 2.432 35.066 32.600 0.056 0.000 1.712 104 M HN 0.571 nan 8.290 nan 0.000 0.462 105 L N 4.279 125.706 121.223 0.340 0.000 2.330 105 L HA 0.685 5.025 4.340 -0.000 0.000 0.271 105 L C -1.163 175.887 176.870 0.300 0.000 1.013 105 L CA -0.894 54.130 54.840 0.307 0.000 0.816 105 L CB 2.251 44.432 42.059 0.203 0.000 1.287 105 L HN 0.676 nan 8.230 nan 0.000 0.435 106 I N 2.140 122.861 120.570 0.252 0.000 2.468 106 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 106 I C -0.502 175.481 176.117 -0.224 0.000 1.039 106 I CA -0.613 60.707 61.300 0.032 0.000 1.074 106 I CB 1.792 39.775 38.000 -0.028 0.000 1.228 106 I HN 0.457 nan 8.210 nan 0.000 0.436 107 K N 6.680 126.696 120.400 -0.639 0.000 2.262 107 K HA 0.384 4.704 4.320 -0.000 0.000 0.282 107 K C -0.603 175.638 176.600 -0.599 0.000 1.066 107 K CA -0.666 54.860 56.287 -1.267 0.000 0.901 107 K CB 0.836 32.220 32.500 -1.859 0.000 1.089 107 K HN 0.454 nan 8.250 nan 0.000 0.476 108 L N 3.135 124.078 121.223 -0.467 0.000 2.439 108 L HA 0.005 4.345 4.340 -0.000 0.000 0.269 108 L C 1.684 178.416 176.870 -0.231 0.000 1.179 108 L CA 0.649 55.335 54.840 -0.258 0.000 0.828 108 L CB 1.088 43.042 42.059 -0.174 0.000 1.106 108 L HN 0.829 nan 8.230 nan 0.000 0.467 109 S N -0.096 115.511 115.700 -0.154 0.000 2.653 109 S HA 0.044 4.514 4.470 -0.000 0.000 0.233 109 S C 0.319 174.862 174.600 -0.095 0.000 0.970 109 S CA 0.250 58.378 58.200 -0.119 0.000 0.947 109 S CB -0.442 62.708 63.200 -0.084 0.000 0.771 109 S HN 0.759 nan 8.310 nan 0.000 0.538 110 S N -1.510 114.132 115.700 -0.097 0.000 2.709 110 S HA 0.392 4.862 4.470 -0.000 0.000 0.305 110 S C -3.592 170.974 174.600 -0.057 0.000 0.974 110 S CA -1.407 56.754 58.200 -0.065 0.000 0.837 110 S CB -0.149 63.025 63.200 -0.044 0.000 1.032 110 S HN 0.078 nan 8.310 nan 0.000 0.461 111 P HA 0.287 nan 4.420 nan 0.000 0.267 111 P C 0.156 177.450 177.300 -0.010 0.000 1.200 111 P CA -0.483 62.603 63.100 -0.023 0.000 0.772 111 P CB 0.264 31.960 31.700 -0.006 0.000 0.855 112 V N -0.077 119.838 119.914 0.002 0.000 2.785 112 V HA 0.328 4.448 4.120 -0.000 0.000 0.300 112 V C 0.417 176.522 176.094 0.018 0.000 1.062 112 V CA -0.614 61.694 62.300 0.014 0.000 1.029 112 V CB 0.590 32.428 31.823 0.025 0.000 1.024 112 V HN 0.291 nan 8.190 nan 0.000 0.477 113 K N 3.241 123.652 120.400 0.018 0.000 2.206 113 K HA 0.407 4.727 4.320 -0.000 0.000 0.268 113 K C -0.657 175.958 176.600 0.026 0.000 1.111 113 K CA -0.214 56.084 56.287 0.018 0.000 0.955 113 K CB 0.572 33.079 32.500 0.012 0.000 1.406 113 K HN 0.615 nan 8.250 nan 0.000 0.427 114 L N 4.787 126.027 121.223 0.029 0.000 2.534 114 L HA -0.032 4.308 4.340 -0.000 0.000 0.271 114 L C 1.119 178.008 176.870 0.032 0.000 1.178 114 L CA 0.472 55.334 54.840 0.036 0.000 0.907 114 L CB -0.107 41.975 42.059 0.039 0.000 1.164 114 L HN 0.797 nan 8.230 nan 0.000 0.482 115 N N 2.820 121.541 118.700 0.036 0.000 3.628 115 N HA 0.350 5.090 4.740 -0.000 0.000 0.321 115 N C -0.015 175.516 175.510 0.035 0.000 1.482 115 N CA -0.115 52.953 53.050 0.030 0.000 0.637 115 N CB 1.267 39.768 38.487 0.024 0.000 3.164 115 N HN 0.324 nan 8.380 nan 0.000 0.551 116 A N -0.612 122.228 122.820 0.033 0.000 2.431 116 A HA 0.221 4.541 4.320 -0.000 0.000 0.239 116 A C 1.451 179.059 177.584 0.039 0.000 1.230 116 A CA -0.380 51.678 52.037 0.036 0.000 0.928 116 A CB -0.144 18.873 19.000 0.028 0.000 1.006 116 A HN 0.564 nan 8.150 nan 0.000 0.520 117 R N -0.727 119.798 120.500 0.040 0.000 2.250 117 R HA 0.237 4.577 4.340 -0.000 0.000 0.194 117 R C -0.418 175.915 176.300 0.056 0.000 0.927 117 R CA 0.477 56.604 56.100 0.045 0.000 1.052 117 R CB -0.346 29.982 30.300 0.046 0.000 1.055 117 R HN 0.164 nan 8.270 nan 0.000 0.537 118 V N 1.909 121.857 119.914 0.057 0.000 2.350 118 V HA 0.736 4.856 4.120 -0.000 0.000 0.285 118 V C -0.262 175.875 176.094 0.072 0.000 1.014 118 V CA -0.742 61.597 62.300 0.065 0.000 0.831 118 V CB 1.186 33.045 31.823 0.061 0.000 1.000 118 V HN 0.443 nan 8.190 nan 0.000 0.433 119 A N 3.405 126.281 122.820 0.094 0.000 2.566 119 A HA 0.880 5.200 4.320 -0.000 0.000 0.292 119 A C -0.267 177.403 177.584 0.144 0.000 1.112 119 A CA -0.562 51.540 52.037 0.108 0.000 0.707 119 A CB 1.987 21.054 19.000 0.111 0.000 1.302 119 A HN 0.537 nan 8.150 nan 0.000 0.409 120 T N -0.155 114.469 114.554 0.117 0.000 2.847 120 T HA 0.532 4.882 4.350 -0.000 0.000 0.279 120 T C -0.651 174.104 174.700 0.092 0.000 0.984 120 T CA -0.067 62.099 62.100 0.109 0.000 0.988 120 T CB 1.148 70.059 68.868 0.072 0.000 1.040 120 T HN 1.037 nan 8.240 nan 0.000 0.528 121 V N 1.176 121.115 119.914 0.041 0.000 2.735 121 V HA 0.792 4.912 4.120 -0.000 0.000 0.310 121 V C -0.239 175.816 176.094 -0.064 0.000 1.061 121 V CA -0.767 61.473 62.300 -0.100 0.000 0.913 121 V CB 1.626 33.275 31.823 -0.290 0.000 1.005 121 V HN 1.095 nan 8.190 nan 0.000 0.428 122 A N 5.971 128.740 122.820 -0.084 0.000 2.304 122 A HA 0.781 5.101 4.320 -0.000 0.000 0.271 122 A C -0.584 176.976 177.584 -0.040 0.000 1.091 122 A CA -0.446 51.563 52.037 -0.047 0.000 0.812 122 A CB 0.399 19.373 19.000 -0.042 0.000 1.056 122 A HN 0.842 nan 8.150 nan 0.000 0.489 123 L N 1.703 122.916 121.223 -0.017 0.000 2.334 123 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 123 L C -1.974 174.897 176.870 0.001 0.000 1.036 123 L CA -2.117 52.723 54.840 0.001 0.000 0.807 123 L CB 1.294 43.363 42.059 0.018 0.000 1.231 123 L HN 0.485 nan 8.230 nan 0.000 0.438 124 P HA -0.049 nan 4.420 nan 0.000 0.261 124 P C -0.412 176.892 177.300 0.008 0.000 1.165 124 P CA 0.366 63.471 63.100 0.009 0.000 0.759 124 P CB 0.454 32.169 31.700 0.026 0.000 0.772 128 c N 2.655 121.256 118.600 0.002 0.000 2.576 128 c HA 0.738 5.308 4.570 -0.000 0.000 0.401 128 c C 1.529 175.617 174.090 -0.003 0.000 1.314 128 c CA 0.331 56.662 56.329 0.003 0.000 1.855 128 c CB -0.906 41.606 42.510 0.003 0.000 2.537 128 c HN 1.062 nan 8.230 nan 0.000 0.578 129 A N 7.321 130.137 122.820 -0.006 0.000 2.483 129 A HA 0.479 4.799 4.320 -0.000 0.000 0.238 129 A C -1.435 176.141 177.584 -0.014 0.000 1.070 129 A CA -0.403 51.626 52.037 -0.014 0.000 0.770 129 A CB -0.228 18.758 19.000 -0.024 0.000 1.008 129 A HN 0.773 nan 8.150 nan 0.000 0.497 133 G N 0.894 109.674 108.800 -0.034 0.000 2.672 133 G HA2 0.082 4.042 3.960 -0.000 0.000 0.197 133 G HA3 0.082 4.042 3.960 -0.000 0.000 0.197 133 G C 0.282 175.162 174.900 -0.035 0.000 0.995 133 G CA 0.345 45.427 45.100 -0.030 0.000 0.754 133 G HN 1.376 nan 8.290 nan 0.000 0.505 134 T N 3.278 117.808 114.554 -0.041 0.000 2.851 134 T HA 0.466 4.816 4.350 -0.000 0.000 0.298 134 T C 0.050 174.717 174.700 -0.055 0.000 0.977 134 T CA 0.095 62.170 62.100 -0.041 0.000 1.126 134 T CB 1.480 70.323 68.868 -0.041 0.000 0.916 134 T HN 0.176 nan 8.240 nan 0.000 0.529 135 Q N 1.920 121.697 119.800 -0.038 0.000 2.288 135 Q HA 0.340 4.680 4.340 -0.000 0.000 0.258 135 Q C -0.370 175.606 176.000 -0.040 0.000 0.957 135 Q CA -0.130 55.652 55.803 -0.036 0.000 0.919 135 Q CB 1.018 29.756 28.738 0.000 0.000 1.185 135 Q HN 0.732 nan 8.270 nan 0.000 0.408 136 c N 1.700 120.263 118.600 -0.062 0.000 2.871 136 c HA 0.647 5.217 4.570 -0.000 0.000 0.351 136 c C -0.310 173.758 174.090 -0.037 0.000 1.338 136 c CA -0.741 55.551 56.329 -0.062 0.000 1.686 136 c CB 1.357 43.798 42.510 -0.114 0.000 2.135 136 c HN 0.701 nan 8.230 nan 0.000 0.476 137 L N 1.481 122.692 121.223 -0.021 0.000 2.329 137 L HA 0.734 5.074 4.340 -0.000 0.000 0.279 137 L C -0.704 176.152 176.870 -0.023 0.000 1.014 137 L CA -0.057 54.788 54.840 0.007 0.000 0.814 137 L CB 0.909 43.010 42.059 0.071 0.000 1.257 137 L HN 0.523 nan 8.230 nan 0.000 0.424 138 I N 2.772 123.311 120.570 -0.052 0.000 2.646 138 I HA 0.761 4.931 4.170 -0.000 0.000 0.299 138 I C -0.467 175.591 176.117 -0.099 0.000 1.036 138 I CA -0.403 60.861 61.300 -0.059 0.000 1.074 138 I CB 2.123 40.093 38.000 -0.051 0.000 1.258 138 I HN 0.668 nan 8.210 nan 0.000 0.430 139 S N 2.235 117.876 115.700 -0.097 0.000 2.587 139 S HA 0.973 5.443 4.470 -0.000 0.000 0.269 139 S C -0.626 173.849 174.600 -0.208 0.000 1.154 139 S CA -0.678 57.392 58.200 -0.215 0.000 0.824 139 S CB 2.054 65.094 63.200 -0.268 0.000 1.118 139 S HN 1.351 nan 8.310 nan 0.000 0.462 140 G N -0.397 108.174 108.800 -0.382 0.000 2.352 140 G HA2 0.320 4.280 3.960 -0.000 0.000 0.305 140 G HA3 0.320 4.280 3.960 -0.000 0.000 0.305 140 G C -1.228 173.427 174.900 -0.408 0.000 1.537 140 G CA -0.911 44.019 45.100 -0.283 0.000 0.959 140 G HN 0.668 nan 8.290 nan 0.000 0.668 141 W N 1.429 122.622 121.300 -0.179 0.000 3.364 141 W HA 0.378 5.038 4.660 -0.000 0.000 0.397 141 W C 1.140 177.544 176.519 -0.192 0.000 1.107 141 W CA 0.047 57.192 57.345 -0.333 0.000 1.892 141 W CB 0.695 29.684 29.460 -0.785 0.000 1.027 141 W HN 0.816 nan 8.180 nan 0.000 0.761 142 G N 1.151 110.012 108.800 0.101 0.000 2.616 142 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.268 142 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.268 142 G C -0.018 174.928 174.900 0.078 0.000 1.213 142 G CA -0.519 44.667 45.100 0.143 0.000 0.926 142 G HN 0.043 nan 8.290 nan 0.000 0.523 143 N N -0.940 117.813 118.700 0.087 0.000 2.292 143 N HA -0.027 4.713 4.740 -0.000 0.000 0.258 143 N C 1.393 176.923 175.510 0.033 0.000 1.261 143 N CA 0.912 53.997 53.050 0.058 0.000 0.845 143 N CB 0.725 39.250 38.487 0.064 0.000 1.064 143 N HN 0.439 nan 8.380 nan 0.000 0.471 144 T N 0.488 115.055 114.554 0.021 0.000 3.105 144 T HA 0.263 4.613 4.350 -0.000 0.000 0.253 144 T C 0.074 174.782 174.700 0.013 0.000 1.047 144 T CA -0.316 61.789 62.100 0.008 0.000 0.944 144 T CB 0.023 68.891 68.868 -0.000 0.000 1.016 144 T HN 0.209 nan 8.240 nan 0.000 0.544 145 L N 2.135 123.369 121.223 0.017 0.000 2.343 145 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 145 L C 1.362 178.241 176.870 0.015 0.000 0.996 145 L CA -0.400 54.449 54.840 0.015 0.000 0.831 145 L CB 1.706 43.773 42.059 0.015 0.000 1.232 145 L HN 0.203 nan 8.230 nan 0.000 0.413 146 S N 1.973 117.681 115.700 0.014 0.000 2.512 146 S HA -0.082 4.388 4.470 -0.000 0.000 0.253 146 S C 0.619 175.222 174.600 0.005 0.000 0.984 146 S CA 1.290 59.498 58.200 0.012 0.000 0.962 146 S CB -0.136 63.073 63.200 0.016 0.000 0.747 146 S HN 0.745 nan 8.310 nan 0.000 0.525 147 S N -1.355 114.348 115.700 0.006 0.000 2.511 147 S HA 0.545 5.014 4.470 -0.000 0.000 0.283 147 S C -0.241 174.363 174.600 0.006 0.000 1.078 147 S CA 0.271 58.472 58.200 0.002 0.000 0.994 147 S CB 0.440 63.641 63.200 0.003 0.000 1.171 147 S HN 1.620 nan 8.310 nan 0.000 0.444 148 G N 1.913 110.717 108.800 0.006 0.000 2.352 148 G HA2 0.273 4.233 3.960 -0.000 0.000 0.324 148 G HA3 0.273 4.233 3.960 -0.000 0.000 0.324 148 G C -1.540 173.368 174.900 0.014 0.000 1.249 148 G CA -0.123 44.983 45.100 0.010 0.000 1.053 148 G HN 1.662 nan 8.290 nan 0.000 0.492 149 V N 0.486 120.410 119.914 0.017 0.000 3.049 149 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 149 V C -0.418 175.691 176.094 0.024 0.000 1.148 149 V CA -0.079 62.236 62.300 0.025 0.000 0.990 149 V CB 2.309 34.149 31.823 0.028 0.000 1.039 149 V HN 1.533 nan 8.190 nan 0.000 0.430 150 N N 1.658 120.376 118.700 0.030 0.000 2.777 150 N HA 0.254 4.994 4.740 -0.000 0.000 0.260 150 N C -1.551 173.980 175.510 0.036 0.000 1.113 150 N CA -0.451 52.616 53.050 0.027 0.000 0.996 150 N CB 1.569 40.067 38.487 0.020 0.000 1.584 150 N HN 0.656 nan 8.380 nan 0.000 0.573 151 E N 3.991 124.216 120.200 0.042 0.000 2.081 151 E HA 0.330 4.680 4.350 -0.000 0.000 0.276 151 E C -2.239 174.387 176.600 0.044 0.000 0.950 151 E CA -1.691 54.743 56.400 0.056 0.000 0.776 151 E CB 1.465 31.208 29.700 0.072 0.000 1.094 151 E HN 0.479 nan 8.360 nan 0.000 0.402 152 P HA 0.090 nan 4.420 nan 0.000 0.274 152 P C -0.160 177.181 177.300 0.068 0.000 1.231 152 P CA -0.257 62.861 63.100 0.031 0.000 0.790 152 P CB 1.424 33.120 31.700 -0.006 0.000 0.951 153 D N 0.293 120.720 120.400 0.045 0.000 2.162 153 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 153 D C 0.823 177.186 176.300 0.105 0.000 0.964 153 D CA 0.994 55.027 54.000 0.054 0.000 0.847 153 D CB 0.105 40.917 40.800 0.019 0.000 0.988 153 D HN 0.301 nan 8.370 nan 0.000 0.480 154 L N 1.621 122.837 121.223 -0.011 0.000 2.350 154 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 154 L C 0.262 176.952 176.870 -0.300 0.000 1.099 154 L CA -1.051 53.668 54.840 -0.202 0.000 0.808 154 L CB 1.096 42.986 42.059 -0.282 0.000 1.149 154 L HN -0.045 nan 8.230 nan 0.000 0.442 155 L N 2.712 123.643 121.223 -0.488 0.000 2.516 155 L HA -0.014 4.326 4.340 -0.000 0.000 0.288 155 L C -0.023 176.514 176.870 -0.555 0.000 1.246 155 L CA 0.966 55.221 54.840 -0.976 0.000 0.844 155 L CB 0.123 41.759 42.059 -0.705 0.000 1.106 155 L HN 0.551 nan 8.230 nan 0.000 0.509 156 Q N 3.345 122.788 119.800 -0.595 0.000 2.377 156 Q HA 0.468 4.808 4.340 -0.000 0.000 0.271 156 Q C -1.331 174.416 176.000 -0.421 0.000 1.077 156 Q CA -0.605 54.960 55.803 -0.398 0.000 0.820 156 Q CB 2.136 30.693 28.738 -0.301 0.000 1.347 156 Q HN 0.683 nan 8.270 nan 0.000 0.444 157 c N 1.911 120.198 118.600 -0.521 0.000 2.634 157 c HA 0.827 5.397 4.570 -0.000 0.000 0.313 157 c C -0.830 172.826 174.090 -0.723 0.000 1.198 157 c CA -0.651 55.297 56.329 -0.635 0.000 1.605 157 c CB 1.520 43.516 42.510 -0.857 0.000 2.196 157 c HN 0.814 nan 8.230 nan 0.000 0.486 158 L N 2.529 123.525 121.223 -0.379 0.000 2.482 158 L HA 0.615 4.955 4.340 -0.000 0.000 0.263 158 L C -1.296 175.589 176.870 0.025 0.000 0.957 158 L CA 0.103 54.869 54.840 -0.124 0.000 0.836 158 L CB 1.732 43.778 42.059 -0.022 0.000 1.324 158 L HN 0.615 nan 8.230 nan 0.000 0.406 159 D N 3.621 124.132 120.400 0.186 0.000 2.229 159 D HA 0.804 5.444 4.640 -0.000 0.000 0.249 159 D C -0.676 175.718 176.300 0.157 0.000 1.027 159 D CA 0.107 54.207 54.000 0.166 0.000 0.923 159 D CB 2.109 43.042 40.800 0.221 0.000 1.174 159 D HN 0.890 nan 8.370 nan 0.000 0.443 160 A N 1.807 124.635 122.820 0.013 0.000 2.586 160 A HA 0.532 4.852 4.320 -0.000 0.000 0.296 160 A C -3.021 174.434 177.584 -0.216 0.000 1.040 160 A CA -1.037 50.883 52.037 -0.194 0.000 0.701 160 A CB 1.766 20.625 19.000 -0.234 0.000 1.277 160 A HN 0.257 nan 8.150 nan 0.000 0.413 161 P HA 0.650 nan 4.420 nan 0.000 0.283 161 P C -0.956 176.230 177.300 -0.190 0.000 1.278 161 P CA -0.623 62.359 63.100 -0.196 0.000 0.834 161 P CB 0.708 32.305 31.700 -0.172 0.000 1.150 162 L N 1.082 122.229 121.223 -0.127 0.000 2.281 162 L HA 0.266 4.606 4.340 -0.000 0.000 0.285 162 L C 0.219 177.046 176.870 -0.073 0.000 1.074 162 L CA 0.037 54.819 54.840 -0.097 0.000 0.817 162 L CB -0.408 41.609 42.059 -0.069 0.000 1.168 162 L HN 0.220 nan 8.230 nan 0.000 0.434 163 L N 5.330 126.516 121.223 -0.061 0.000 2.466 163 L HA 0.387 4.727 4.340 -0.000 0.000 0.257 163 L C -1.963 174.898 176.870 -0.015 0.000 1.189 163 L CA -1.911 52.906 54.840 -0.039 0.000 0.813 163 L CB 0.157 42.200 42.059 -0.027 0.000 1.118 163 L HN 0.434 nan 8.230 nan 0.000 0.471 164 P HA 0.116 nan 4.420 nan 0.000 0.281 164 P C -0.170 177.137 177.300 0.012 0.000 1.252 164 P CA -0.394 62.707 63.100 0.001 0.000 0.778 164 P CB 1.008 32.708 31.700 0.001 0.000 0.895 165 Q N 3.945 123.755 119.800 0.017 0.000 2.103 165 Q HA -0.305 4.035 4.340 -0.000 0.000 0.213 165 Q C 2.063 178.082 176.000 0.030 0.000 1.008 165 Q CA 2.871 58.690 55.803 0.028 0.000 0.879 165 Q CB -1.361 27.393 28.738 0.026 0.000 0.946 165 Q HN 0.572 nan 8.270 nan 0.000 0.413 166 A N 0.613 123.446 122.820 0.022 0.000 1.896 166 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 166 A C 1.962 179.559 177.584 0.021 0.000 1.206 166 A CA 2.219 54.268 52.037 0.020 0.000 0.647 166 A CB -1.140 17.867 19.000 0.012 0.000 0.828 166 A HN 0.532 nan 8.150 nan 0.000 0.455 167 D N -0.813 119.598 120.400 0.018 0.000 2.116 167 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 167 D C 2.056 178.371 176.300 0.026 0.000 0.998 167 D CA 1.559 55.567 54.000 0.014 0.000 0.836 167 D CB -0.684 40.123 40.800 0.011 0.000 0.951 167 D HN 0.506 nan 8.370 nan 0.000 0.449 168 c N 1.638 120.266 118.600 0.047 0.000 2.393 168 c HA -0.177 4.393 4.570 -0.000 0.000 0.276 168 c C 2.501 176.663 174.090 0.120 0.000 1.215 168 c CA 1.250 57.633 56.329 0.091 0.000 1.743 168 c CB -0.977 41.582 42.510 0.081 0.000 2.044 168 c HN 0.356 nan 8.230 nan 0.000 0.464 169 E N 0.486 120.740 120.200 0.091 0.000 2.204 169 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 169 E C 2.278 178.909 176.600 0.051 0.000 0.989 169 E CA 1.174 57.629 56.400 0.090 0.000 0.824 169 E CB -0.324 29.416 29.700 0.067 0.000 0.756 169 E HN 0.789 nan 8.360 nan 0.000 0.477 170 A N 1.202 124.030 122.820 0.014 0.000 2.014 170 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 170 A C 2.306 179.846 177.584 -0.074 0.000 1.163 170 A CA 1.004 53.030 52.037 -0.020 0.000 0.652 170 A CB -0.093 18.895 19.000 -0.021 0.000 0.808 170 A HN 0.091 nan 8.150 nan 0.000 0.449 171 S N -1.451 114.182 115.700 -0.110 0.000 2.371 171 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 171 S C 0.141 174.417 174.600 -0.541 0.000 1.029 171 S CA 0.777 58.770 58.200 -0.344 0.000 0.978 171 S CB -0.321 62.642 63.200 -0.395 0.000 0.833 171 S HN 0.636 nan 8.310 nan 0.000 0.466 172 Y N 1.878 122.201 120.300 0.038 0.000 2.638 172 Y HA 0.340 4.890 4.550 -0.000 0.000 0.367 172 Y C -2.697 173.260 175.900 0.094 0.000 1.001 172 Y CA -2.812 55.350 58.100 0.102 0.000 1.133 172 Y CB 0.215 38.788 38.460 0.189 0.000 1.199 172 Y HN 0.069 nan 8.280 nan 0.000 0.642 173 P HA -0.064 nan 4.420 nan 0.000 0.256 173 P C 0.887 178.246 177.300 0.097 0.000 1.173 173 P CA 1.252 64.403 63.100 0.085 0.000 0.768 173 P CB 0.568 32.288 31.700 0.033 0.000 0.758 174 G N 3.299 112.151 108.800 0.088 0.000 2.386 174 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.295 174 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.295 174 G C 0.456 175.405 174.900 0.081 0.000 0.979 174 G CA 0.759 45.900 45.100 0.068 0.000 1.193 174 G HN 0.742 nan 8.290 nan 0.000 0.508 175 K N -0.616 119.867 120.400 0.138 0.000 2.603 175 K HA 0.332 4.652 4.320 -0.000 0.000 0.195 175 K C 0.144 176.880 176.600 0.226 0.000 1.213 175 K CA -0.517 55.865 56.287 0.159 0.000 1.084 175 K CB 0.514 33.162 32.500 0.248 0.000 0.981 175 K HN 0.239 nan 8.250 nan 0.000 0.577 176 I N 3.047 123.732 120.570 0.191 0.000 2.476 176 I HA 0.102 4.272 4.170 -0.000 0.000 0.281 176 I C 0.677 176.862 176.117 0.114 0.000 1.040 176 I CA -0.477 60.938 61.300 0.192 0.000 1.094 176 I CB 1.223 39.333 38.000 0.184 0.000 1.219 176 I HN 0.180 nan 8.210 nan 0.000 0.450 177 T N 1.349 115.959 114.554 0.093 0.000 2.681 177 T HA 0.070 4.420 4.350 -0.000 0.000 0.333 177 T C 0.893 175.628 174.700 0.058 0.000 1.049 177 T CA -0.113 62.020 62.100 0.054 0.000 1.002 177 T CB 0.641 69.529 68.868 0.033 0.000 1.161 177 T HN 0.637 nan 8.240 nan 0.000 0.519 178 D N -0.352 120.069 120.400 0.034 0.000 2.342 178 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 178 D C 0.265 176.580 176.300 0.025 0.000 1.101 178 D CA -0.338 53.677 54.000 0.025 0.000 0.837 178 D CB -0.450 40.352 40.800 0.004 0.000 0.938 178 D HN 0.685 nan 8.370 nan 0.000 0.508 179 N N 0.968 119.703 118.700 0.058 0.000 2.480 179 N HA 0.167 4.907 4.740 -0.000 0.000 0.281 179 N C -0.336 175.274 175.510 0.167 0.000 1.381 179 N CA -0.218 52.895 53.050 0.105 0.000 0.903 179 N CB 0.695 39.259 38.487 0.128 0.000 1.274 179 N HN 0.138 nan 8.380 nan 0.000 0.505 180 M N 0.977 120.654 119.600 0.127 0.000 2.213 180 M HA 0.326 4.806 4.480 -0.000 0.000 0.286 180 M C -1.238 175.122 176.300 0.100 0.000 1.008 180 M CA -0.824 54.556 55.300 0.132 0.000 0.937 180 M CB 3.182 35.869 32.600 0.145 0.000 1.600 180 M HN -0.156 nan 8.290 nan 0.000 0.450 181 V N 2.416 122.396 119.914 0.110 0.000 2.715 181 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 181 V C -1.067 175.096 176.094 0.115 0.000 1.054 181 V CA -0.315 62.038 62.300 0.088 0.000 0.928 181 V CB 1.989 33.855 31.823 0.071 0.000 1.007 181 V HN 1.073 nan 8.190 nan 0.000 0.437 182 c N 5.207 123.857 118.600 0.083 0.000 2.319 182 c HA 0.717 5.287 4.570 -0.000 0.000 0.335 182 c C -0.009 174.135 174.090 0.090 0.000 1.274 182 c CA -0.667 55.725 56.329 0.105 0.000 1.806 182 c CB 0.670 43.219 42.510 0.066 0.000 2.329 182 c HN 0.682 nan 8.230 nan 0.000 0.524 183 V N 4.218 124.235 119.914 0.172 0.000 2.380 183 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 183 V C -0.591 175.508 176.094 0.009 0.000 1.015 183 V CA -0.231 62.045 62.300 -0.041 0.000 0.834 183 V CB 0.361 31.947 31.823 -0.394 0.000 1.009 183 V HN 0.712 nan 8.190 nan 0.000 0.428 184 F N 4.187 124.166 119.950 0.048 0.000 2.438 184 F HA 0.309 4.836 4.527 -0.000 0.000 0.356 184 F C 0.988 176.808 175.800 0.033 0.000 1.099 184 F CA -0.431 57.590 58.000 0.034 0.000 1.185 184 F CB 1.123 40.142 39.000 0.030 0.000 1.115 184 F HN 0.311 nan 8.300 nan 0.000 0.526 185 L N 2.545 123.874 121.223 0.177 0.000 2.376 185 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 185 L C 1.629 178.561 176.870 0.103 0.000 1.133 185 L CA 1.567 56.469 54.840 0.102 0.000 0.816 185 L CB -0.674 41.422 42.059 0.062 0.000 0.933 185 L HN 0.579 nan 8.230 nan 0.000 0.449 186 E N -0.654 119.627 120.200 0.136 0.000 2.442 186 E HA 0.351 4.701 4.350 -0.000 0.000 0.195 186 E C 0.855 177.499 176.600 0.075 0.000 1.030 186 E CA 0.503 56.954 56.400 0.084 0.000 0.869 186 E CB -0.078 29.659 29.700 0.062 0.000 0.857 186 E HN 0.240 nan 8.360 nan 0.000 0.505 187 G N 2.487 111.361 108.800 0.123 0.000 3.137 187 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 187 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 187 G C -0.756 174.175 174.900 0.052 0.000 0.988 187 G CA -0.423 44.742 45.100 0.109 0.000 0.789 187 G HN 0.118 nan 8.290 nan 0.000 0.544 188 K N 0.779 121.200 120.400 0.035 0.000 5.672 188 K HA -0.087 4.233 4.320 -0.000 0.000 0.615 188 K C -0.045 176.705 176.600 0.250 0.000 2.359 188 K CA 1.823 58.179 56.287 0.116 0.000 1.747 188 K CB -0.015 32.546 32.500 0.101 0.000 1.844 188 K HN 1.210 nan 8.250 nan 0.000 0.274 189 D N -0.347 120.156 120.400 0.172 0.000 2.769 189 D HA 0.227 4.867 4.640 -0.000 0.000 0.309 189 D C -1.200 175.173 176.300 0.122 0.000 1.315 189 D CA 0.173 54.273 54.000 0.167 0.000 0.780 189 D CB 0.884 41.767 40.800 0.140 0.000 1.312 189 D HN 0.424 nan 8.370 nan 0.000 0.437 190 S N -0.463 115.320 115.700 0.138 0.000 2.693 190 S HA 0.814 5.284 4.470 -0.000 0.000 0.276 190 S C -0.171 174.469 174.600 0.066 0.000 1.192 190 S CA -0.420 57.850 58.200 0.117 0.000 0.994 190 S CB 1.377 64.704 63.200 0.212 0.000 1.012 190 S HN 0.735 nan 8.310 nan 0.000 0.550 191 c N -0.138 118.500 118.600 0.063 0.000 3.314 191 c HA 0.470 5.040 4.570 -0.000 0.000 0.344 191 c C -1.064 173.078 174.090 0.087 0.000 1.461 191 c CA -0.519 55.844 56.329 0.057 0.000 1.249 191 c CB 1.487 44.029 42.510 0.053 0.000 1.632 191 c HN 0.984 nan 8.230 nan 0.000 0.452 192 Q N 0.334 120.190 119.800 0.094 0.000 2.330 192 Q HA 0.365 4.705 4.340 -0.000 0.000 0.279 192 Q C 1.050 177.140 176.000 0.150 0.000 1.024 192 Q CA 1.852 57.736 55.803 0.134 0.000 0.900 192 Q CB 0.752 29.568 28.738 0.131 0.000 1.221 192 Q HN 1.492 nan 8.270 nan 0.000 0.396 193 G N 3.600 112.509 108.800 0.182 0.000 2.254 193 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.225 193 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.225 193 G C 0.505 175.563 174.900 0.263 0.000 1.003 193 G CA 0.280 45.524 45.100 0.240 0.000 0.622 193 G HN 0.616 nan 8.290 nan 0.000 0.507 194 D N 1.258 121.764 120.400 0.177 0.000 2.327 194 D HA 0.197 4.837 4.640 -0.000 0.000 0.205 194 D C 1.464 177.838 176.300 0.123 0.000 0.989 194 D CA 0.907 54.995 54.000 0.146 0.000 0.873 194 D CB -0.043 40.820 40.800 0.105 0.000 0.955 194 D HN 0.452 nan 8.370 nan 0.000 0.515 195 S N -0.137 115.638 115.700 0.124 0.000 2.642 195 S HA 0.285 4.755 4.470 -0.000 0.000 0.308 195 S C 1.577 176.177 174.600 -0.001 0.000 1.255 195 S CA 0.633 58.903 58.200 0.116 0.000 1.057 195 S CB 0.786 64.112 63.200 0.210 0.000 0.785 195 S HN 0.474 nan 8.310 nan 0.000 0.500 196 G N 2.369 111.175 108.800 0.011 0.000 2.308 196 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.221 196 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.221 196 G C 0.482 175.407 174.900 0.041 0.000 1.032 196 G CA -0.073 45.008 45.100 -0.031 0.000 0.623 196 G HN 1.216 nan 8.290 nan 0.000 0.506 197 G N 1.848 110.694 108.800 0.076 0.000 2.732 197 G HA2 0.479 4.439 3.960 -0.000 0.000 0.244 197 G HA3 0.479 4.439 3.960 -0.000 0.000 0.244 197 G C -1.497 173.481 174.900 0.130 0.000 1.226 197 G CA 0.310 45.470 45.100 0.101 0.000 0.860 197 G HN 0.507 nan 8.290 nan 0.000 0.583 198 P HA 0.354 nan 4.420 nan 0.000 0.278 198 P C -0.854 176.493 177.300 0.080 0.000 1.266 198 P CA -0.396 62.794 63.100 0.150 0.000 0.807 198 P CB 2.011 33.899 31.700 0.313 0.000 1.094 199 V N 1.706 121.631 119.914 0.019 0.000 2.675 199 V HA 0.212 4.332 4.120 -0.000 0.000 0.266 199 V C -1.266 174.788 176.094 -0.067 0.000 0.974 199 V CA -0.554 61.691 62.300 -0.091 0.000 0.890 199 V CB 1.209 32.857 31.823 -0.293 0.000 1.055 199 V HN 0.158 nan 8.190 nan 0.000 0.477 200 V N 6.159 126.039 119.914 -0.056 0.000 2.370 200 V HA 0.506 4.626 4.120 -0.000 0.000 0.279 200 V C 0.107 176.154 176.094 -0.078 0.000 1.029 200 V CA -0.182 62.052 62.300 -0.111 0.000 0.870 200 V CB 1.383 33.068 31.823 -0.229 0.000 0.984 200 V HN 0.953 nan 8.190 nan 0.000 0.451 201 c N 5.089 123.641 118.600 -0.080 0.000 2.369 201 c HA 0.440 5.010 4.570 -0.000 0.000 0.322 201 c C 0.765 174.823 174.090 -0.053 0.000 1.258 201 c CA -1.180 55.114 56.329 -0.058 0.000 1.487 201 c CB 0.645 43.121 42.510 -0.056 0.000 2.165 201 c HN 0.974 nan 8.230 nan 0.000 0.483 202 N N 1.615 120.292 118.700 -0.038 0.000 2.701 202 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 202 N C 0.820 176.302 175.510 -0.047 0.000 1.046 202 N CA 1.684 54.716 53.050 -0.031 0.000 0.733 202 N CB -1.181 37.291 38.487 -0.024 0.000 0.973 202 N HN 1.632 nan 8.380 nan 0.000 0.541 203 G N -0.463 108.294 108.800 -0.072 0.000 2.333 203 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.296 203 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.296 203 G C -0.152 174.672 174.900 -0.127 0.000 1.059 203 G CA 0.966 45.996 45.100 -0.116 0.000 1.050 203 G HN 0.699 nan 8.290 nan 0.000 0.508 210 Q N 2.019 121.808 119.800 -0.019 0.000 2.339 210 Q HA 0.498 4.838 4.340 -0.000 0.000 0.205 210 Q C 0.645 176.663 176.000 0.029 0.000 0.925 210 Q CA 0.958 56.760 55.803 -0.001 0.000 0.898 210 Q CB 1.297 30.015 28.738 -0.033 0.000 1.013 210 Q HN 0.761 nan 8.270 nan 0.000 0.504 211 G N -0.212 108.605 108.800 0.029 0.000 2.684 211 G HA2 0.612 4.572 3.960 -0.000 0.000 0.290 211 G HA3 0.612 4.572 3.960 -0.000 0.000 0.290 211 G C -1.561 173.419 174.900 0.135 0.000 1.425 211 G CA -0.586 44.570 45.100 0.093 0.000 0.822 211 G HN -0.004 nan 8.290 nan 0.000 0.482 212 I N 0.062 120.762 120.570 0.217 0.000 2.545 212 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 212 I C 0.224 176.528 176.117 0.311 0.000 1.040 212 I CA -0.941 60.485 61.300 0.209 0.000 1.068 212 I CB 2.374 40.448 38.000 0.122 0.000 1.251 212 I HN 0.260 nan 8.210 nan 0.000 0.424 213 V N 4.397 124.490 119.914 0.298 0.000 2.452 213 V HA -0.007 4.113 4.120 -0.000 0.000 0.286 213 V C 0.923 177.085 176.094 0.114 0.000 0.995 213 V CA 0.658 63.080 62.300 0.204 0.000 1.116 213 V CB 0.082 32.017 31.823 0.186 0.000 0.954 213 V HN 0.989 nan 8.190 nan 0.000 0.473 214 S N 5.321 121.000 115.700 -0.034 0.000 2.694 214 S HA 0.316 4.786 4.470 -0.000 0.000 0.225 214 S C 0.213 174.942 174.600 0.215 0.000 1.012 214 S CA 0.357 58.660 58.200 0.172 0.000 0.896 214 S CB 0.476 63.806 63.200 0.217 0.000 0.838 214 S HN 0.931 nan 8.310 nan 0.000 0.604 215 W N -0.639 120.513 121.300 -0.247 0.000 2.743 215 W HA 0.540 5.200 4.660 -0.000 0.000 0.434 215 W C -0.890 175.457 176.519 -0.287 0.000 1.048 215 W CA -0.385 56.815 57.345 -0.242 0.000 1.170 215 W CB 0.257 29.570 29.460 -0.244 0.000 1.466 215 W HN 0.712 nan 8.180 nan 0.000 0.596 216 G N 0.295 108.978 108.800 -0.195 0.000 2.405 216 G HA2 0.386 4.346 3.960 -0.000 0.000 0.303 216 G HA3 0.386 4.346 3.960 -0.000 0.000 0.303 216 G C -2.214 172.794 174.900 0.180 0.000 1.644 216 G CA -0.651 44.214 45.100 -0.392 0.000 0.899 216 G HN 1.050 nan 8.290 nan 0.000 0.667 220 c N 0.203 118.783 118.600 -0.034 0.000 3.647 220 c HA 0.596 5.166 4.570 -0.000 0.000 0.349 220 c C -0.714 173.396 174.090 0.033 0.000 2.699 220 c CA -0.273 56.062 56.329 0.010 0.000 1.459 220 c CB -1.900 40.611 42.510 0.002 0.000 2.643 220 c HN 0.632 nan 8.230 nan 0.000 0.467 221 L N -0.105 121.166 121.223 0.079 0.000 3.189 221 L HA 0.268 4.608 4.340 -0.000 0.000 0.244 221 L C -2.897 174.028 176.870 0.092 0.000 0.980 221 L CA -1.059 53.833 54.840 0.087 0.000 1.035 221 L CB 1.408 43.538 42.059 0.118 0.000 1.625 221 L HN -0.188 nan 8.230 nan 0.000 0.447 222 P HA 0.161 nan 4.420 nan 0.000 0.268 222 P C -0.326 177.001 177.300 0.045 0.000 1.204 222 P CA 0.571 63.706 63.100 0.059 0.000 0.768 222 P CB 0.399 32.124 31.700 0.043 0.000 0.842 223 D N 0.805 121.221 120.400 0.027 0.000 3.099 223 D HA -0.144 4.496 4.640 -0.000 0.000 0.213 223 D C -0.536 175.712 176.300 -0.086 0.000 1.121 223 D CA 0.928 54.913 54.000 -0.026 0.000 0.951 223 D CB -1.588 39.189 40.800 -0.038 0.000 1.102 223 D HN 0.513 nan 8.370 nan 0.000 0.423 224 N N 0.843 119.534 118.700 -0.015 0.000 2.707 224 N HA 0.178 4.918 4.740 -0.000 0.000 0.249 224 N C -2.772 172.825 175.510 0.144 0.000 1.299 224 N CA -0.730 52.320 53.050 0.001 0.000 0.769 224 N CB 2.263 40.857 38.487 0.177 0.000 1.236 224 N HN 0.014 nan 8.380 nan 0.000 0.524 225 P HA 0.142 nan 4.420 nan 0.000 0.274 225 P C 0.522 177.893 177.300 0.119 0.000 1.237 225 P CA 0.028 63.212 63.100 0.140 0.000 0.793 225 P CB 0.940 32.702 31.700 0.104 0.000 0.977 226 G N 0.233 109.048 108.800 0.026 0.000 2.503 226 G HA2 0.446 4.406 3.960 -0.000 0.000 0.257 226 G HA3 0.446 4.406 3.960 -0.000 0.000 0.257 226 G C -0.671 173.958 174.900 -0.452 0.000 1.214 226 G CA -0.423 44.532 45.100 -0.241 0.000 0.839 226 G HN 0.493 nan 8.290 nan 0.000 0.559 227 V N 1.593 120.944 119.914 -0.938 0.000 2.513 227 V HA 0.799 4.919 4.120 -0.000 0.000 0.299 227 V C -1.372 174.192 176.094 -0.884 0.000 1.035 227 V CA -1.080 60.716 62.300 -0.841 0.000 0.889 227 V CB 0.954 32.105 31.823 -1.120 0.000 0.988 227 V HN 0.613 nan 8.190 nan 0.000 0.440 228 Y N 2.251 122.469 120.300 -0.137 0.000 2.485 228 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 228 Y C 0.866 176.791 175.900 0.040 0.000 0.998 228 Y CA -0.889 57.196 58.100 -0.023 0.000 1.059 228 Y CB 2.116 40.568 38.460 -0.013 0.000 1.234 228 Y HN 0.625 nan 8.280 nan 0.000 0.461 229 T N 2.420 117.100 114.554 0.211 0.000 2.919 229 T HA 0.080 4.430 4.350 -0.000 0.000 0.302 229 T C -0.005 174.822 174.700 0.211 0.000 1.031 229 T CA -0.607 61.607 62.100 0.189 0.000 1.127 229 T CB 0.314 69.243 68.868 0.103 0.000 0.952 229 T HN 0.355 nan 8.240 nan 0.000 0.540 230 K N 3.630 124.176 120.400 0.244 0.000 2.150 230 K HA 0.188 4.508 4.320 -0.000 0.000 0.261 230 K C 1.185 177.957 176.600 0.287 0.000 1.127 230 K CA -0.266 56.146 56.287 0.209 0.000 0.989 230 K CB 0.058 32.653 32.500 0.158 0.000 1.475 230 K HN 0.414 nan 8.250 nan 0.000 0.391 231 V N 2.266 122.318 119.914 0.230 0.000 2.439 231 V HA -0.420 3.700 4.120 -0.000 0.000 0.253 231 V C 2.460 178.696 176.094 0.236 0.000 1.074 231 V CA 2.082 64.530 62.300 0.247 0.000 1.076 231 V CB -1.455 30.455 31.823 0.146 0.000 0.664 231 V HN 0.920 nan 8.190 nan 0.000 0.461 232 c N 0.808 119.493 118.600 0.142 0.000 2.432 232 c HA -0.155 4.415 4.570 -0.000 0.000 0.277 232 c C 2.519 176.644 174.090 0.058 0.000 1.249 232 c CA 1.100 57.480 56.329 0.084 0.000 1.725 232 c CB -1.716 40.820 42.510 0.043 0.000 2.028 232 c HN 0.534 nan 8.230 nan 0.000 0.477 233 N N 0.783 119.485 118.700 0.002 0.000 2.184 233 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 233 N C 1.155 176.486 175.510 -0.298 0.000 1.011 233 N CA 1.734 54.661 53.050 -0.204 0.000 0.867 233 N CB -0.582 37.672 38.487 -0.388 0.000 0.993 233 N HN 0.816 nan 8.380 nan 0.000 0.433 234 Y N -0.907 119.451 120.300 0.097 0.000 2.457 234 Y HA 0.168 4.718 4.550 -0.000 0.000 0.263 234 Y C 1.685 177.724 175.900 0.230 0.000 1.164 234 Y CA -0.289 57.921 58.100 0.184 0.000 1.274 234 Y CB 0.098 38.685 38.460 0.212 0.000 1.097 234 Y HN -0.122 nan 8.280 nan 0.000 0.523 235 V N -1.728 118.333 119.914 0.245 0.000 2.688 235 V HA -0.244 3.876 4.120 -0.000 0.000 0.256 235 V C 1.765 177.935 176.094 0.127 0.000 1.084 235 V CA 1.679 64.075 62.300 0.161 0.000 1.103 235 V CB -0.250 31.625 31.823 0.087 0.000 0.688 235 V HN 0.291 nan 8.190 nan 0.000 0.480 236 D N -0.333 120.159 120.400 0.153 0.000 2.077 236 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 236 D C 1.684 178.073 176.300 0.149 0.000 0.983 236 D CA 1.670 55.741 54.000 0.118 0.000 0.841 236 D CB -0.343 40.525 40.800 0.112 0.000 0.992 236 D HN 0.592 nan 8.370 nan 0.000 0.450 237 W N 1.698 123.037 121.300 0.065 0.000 2.305 237 W HA -0.226 4.434 4.660 0.000 0.000 0.308 237 W C 2.151 178.674 176.519 0.006 0.000 1.226 237 W CA 1.660 59.044 57.345 0.065 0.000 1.253 237 W CB -0.625 28.960 29.460 0.208 0.000 1.146 237 W HN -0.025 nan 8.180 nan 0.000 0.507 238 I N 0.112 120.683 120.570 0.001 0.000 2.076 238 I HA -0.397 3.773 4.170 -0.000 0.000 0.237 238 I C 2.658 178.516 176.117 -0.431 0.000 1.059 238 I CA 2.029 63.119 61.300 -0.350 0.000 1.317 238 I CB -1.197 36.765 38.000 -0.063 0.000 1.037 238 I HN 0.032 nan 8.210 nan 0.000 0.398 239 Q N 0.951 120.615 119.800 -0.227 0.000 1.906 239 Q HA -0.325 4.015 4.340 -0.000 0.000 0.221 239 Q C 1.981 177.823 176.000 -0.263 0.000 1.021 239 Q CA 2.833 58.508 55.803 -0.212 0.000 0.880 239 Q CB -0.409 28.267 28.738 -0.104 0.000 0.966 239 Q HN 0.665 nan 8.270 nan 0.000 0.418 240 D N -1.421 118.860 120.400 -0.199 0.000 2.190 240 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 240 D C 1.654 177.781 176.300 -0.288 0.000 0.992 240 D CA 1.723 55.611 54.000 -0.187 0.000 0.854 240 D CB -0.369 40.373 40.800 -0.097 0.000 0.936 240 D HN 0.222 nan 8.370 nan 0.000 0.462 241 T N 0.772 115.042 114.554 -0.474 0.000 2.652 241 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 241 T C 2.057 176.422 174.700 -0.559 0.000 1.039 241 T CA 1.206 62.944 62.100 -0.603 0.000 1.153 241 T CB -0.281 67.947 68.868 -1.066 0.000 0.863 241 T HN 0.067 nan 8.240 nan 0.000 0.428 242 I N 1.337 121.458 120.570 -0.748 0.000 2.194 242 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 242 I C 2.575 178.462 176.117 -0.384 0.000 1.093 242 I CA 1.387 62.140 61.300 -0.912 0.000 1.355 242 I CB -0.659 36.767 38.000 -0.957 0.000 1.046 242 I HN 0.212 nan 8.210 nan 0.000 0.413 243 A N -0.092 122.562 122.820 -0.276 0.000 1.902 243 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 243 A C 2.447 179.981 177.584 -0.082 0.000 1.181 243 A CA 1.807 53.765 52.037 -0.132 0.000 0.623 243 A CB -1.075 17.855 19.000 -0.116 0.000 0.818 243 A HN 0.416 nan 8.150 nan 0.000 0.443 244 A N -0.707 122.047 122.820 -0.110 0.000 2.066 244 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 244 A C 1.193 178.775 177.584 -0.002 0.000 1.157 244 A CA 0.479 52.484 52.037 -0.054 0.000 0.670 244 A CB -0.267 18.696 19.000 -0.062 0.000 0.804 244 A HN 0.608 nan 8.150 nan 0.000 0.453 245 N N 0.000 118.716 118.700 0.026 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.168 53.050 0.197 0.000 0.885 245 N CB 0.000 38.692 38.487 0.342 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667