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 1f7z_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGXXX XXXXXXXDLL 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 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 17 V N 3.687 123.625 119.914 0.041 0.000 2.581 17 V HA 0.747 4.867 4.120 0.000 0.000 0.303 17 V C 1.116 177.230 176.094 0.032 0.000 1.041 17 V CA 0.308 62.630 62.300 0.037 0.000 0.907 17 V CB 1.613 33.464 31.823 0.046 0.000 0.994 17 V HN 1.117 nan 8.190 nan 0.000 0.442 18 G N 3.169 111.982 108.800 0.021 0.000 2.203 18 G HA2 -0.169 3.791 3.960 0.000 0.000 0.263 18 G HA3 -0.169 3.791 3.960 0.000 0.000 0.263 18 G C 0.522 175.447 174.900 0.041 0.000 1.012 18 G CA 0.456 45.565 45.100 0.015 0.000 0.749 18 G HN 1.326 nan 8.290 nan 0.000 0.512 19 G N -0.732 108.089 108.800 0.034 0.000 2.641 19 G HA2 0.848 4.808 3.960 0.000 0.000 0.239 19 G HA3 0.848 4.808 3.960 0.000 0.000 0.239 19 G C -0.357 174.603 174.900 0.099 0.000 1.402 19 G CA -0.412 44.700 45.100 0.020 0.000 1.046 19 G HN 1.353 nan 8.290 nan 0.000 0.565 20 Y N -3.337 116.955 120.300 -0.014 0.000 2.571 20 Y HA 0.641 5.191 4.550 0.000 0.000 0.341 20 Y C -0.244 175.640 175.900 -0.026 0.000 1.076 20 Y CA -1.372 56.719 58.100 -0.015 0.000 1.029 20 Y CB 0.582 39.036 38.460 -0.010 0.000 1.308 20 Y HN 0.434 nan 8.280 nan 0.000 0.461 21 T N 2.685 117.311 114.554 0.119 0.000 2.853 21 T HA 0.190 4.540 4.350 0.000 0.000 0.298 21 T C 0.028 174.802 174.700 0.123 0.000 0.978 21 T CA -0.193 61.931 62.100 0.041 0.000 1.152 21 T CB -0.395 68.516 68.868 0.073 0.000 0.914 21 T HN 0.776 nan 8.240 nan 0.000 0.539 22 c N 3.759 122.361 118.600 0.003 0.000 2.689 22 c HA 0.160 4.730 4.570 0.000 0.000 0.409 22 c C 1.223 175.397 174.090 0.139 0.000 1.293 22 c CA -0.743 55.620 56.329 0.057 0.000 2.136 22 c CB -0.438 42.034 42.510 -0.063 0.000 2.719 22 c HN 0.816 nan 8.230 nan 0.000 0.644 23 Q N 1.558 121.408 119.800 0.084 0.000 2.311 23 Q HA 0.054 4.394 4.340 0.000 0.000 0.272 23 Q C 0.321 176.243 176.000 -0.130 0.000 1.012 23 Q CA 0.094 55.896 55.803 -0.001 0.000 0.891 23 Q CB 0.470 29.206 28.738 -0.002 0.000 1.201 23 Q HN 0.797 nan 8.270 nan 0.000 0.391 24 E N 3.870 123.856 120.200 -0.358 0.000 2.694 24 E HA -0.256 4.094 4.350 0.000 0.000 0.250 24 E C -0.623 175.796 176.600 -0.302 0.000 0.963 24 E CA 0.990 56.964 56.400 -0.710 0.000 0.949 24 E CB -0.094 29.209 29.700 -0.662 0.000 0.911 24 E HN 0.904 nan 8.360 nan 0.000 0.500 25 N N 2.092 120.668 118.700 -0.206 0.000 2.741 25 N HA -0.270 4.470 4.740 0.000 0.000 0.251 25 N C 0.256 175.707 175.510 -0.097 0.000 1.112 25 N CA 0.766 53.755 53.050 -0.102 0.000 0.750 25 N CB -1.151 37.288 38.487 -0.080 0.000 1.119 25 N HN 0.543 nan 8.380 nan 0.000 0.561 26 S N -1.793 113.846 115.700 -0.102 0.000 2.558 26 S HA 0.193 4.663 4.470 0.000 0.000 0.217 26 S C 0.558 175.081 174.600 -0.129 0.000 0.975 26 S CA 0.170 58.322 58.200 -0.080 0.000 0.912 26 S CB 0.653 63.828 63.200 -0.042 0.000 0.776 26 S HN 0.141 nan 8.310 nan 0.000 0.526 27 V N 3.355 123.129 119.914 -0.234 0.000 2.361 27 V HA 0.328 4.448 4.120 0.000 0.000 0.252 27 V C -1.727 174.034 176.094 -0.555 0.000 0.986 27 V CA -1.475 60.511 62.300 -0.525 0.000 1.033 27 V CB 0.910 32.421 31.823 -0.521 0.000 1.282 27 V HN 0.211 nan 8.190 nan 0.000 0.514 28 P HA -0.160 nan 4.420 nan 0.000 0.223 28 P C 0.991 178.233 177.300 -0.098 0.000 1.144 28 P CA 1.305 64.313 63.100 -0.154 0.000 0.783 28 P CB 0.061 31.740 31.700 -0.034 0.000 0.771 29 Y N -1.418 118.892 120.300 0.018 0.000 2.482 29 Y HA 0.389 4.939 4.550 0.000 0.000 0.270 29 Y C 1.196 177.116 175.900 0.034 0.000 1.152 29 Y CA -1.155 56.960 58.100 0.025 0.000 1.292 29 Y CB -1.335 37.136 38.460 0.019 0.000 1.070 29 Y HN -0.138 nan 8.280 nan 0.000 0.528 30 Q N 2.692 122.389 119.800 -0.172 0.000 2.313 30 Q HA 0.445 4.785 4.340 0.000 0.000 0.266 30 Q C -0.454 175.613 176.000 0.112 0.000 0.989 30 Q CA -0.363 55.428 55.803 -0.020 0.000 0.890 30 Q CB 1.253 29.878 28.738 -0.189 0.000 1.200 30 Q HN 0.344 nan 8.270 nan 0.000 0.396 31 V N 0.478 120.496 119.914 0.175 0.000 3.074 31 V HA 0.855 4.975 4.120 0.000 0.000 0.314 31 V C -0.778 175.448 176.094 0.220 0.000 1.117 31 V CA -0.729 61.663 62.300 0.153 0.000 1.014 31 V CB 2.002 33.861 31.823 0.060 0.000 1.057 31 V HN 0.732 nan 8.190 nan 0.000 0.438 32 S N 2.195 117.927 115.700 0.054 0.000 2.473 32 S HA 0.726 5.196 4.470 0.000 0.000 0.307 32 S C -0.762 173.746 174.600 -0.155 0.000 1.094 32 S CA -0.737 57.454 58.200 -0.015 0.000 1.070 32 S CB 0.792 63.801 63.200 -0.317 0.000 1.019 32 S HN 0.800 nan 8.310 nan 0.000 0.480 33 L N 5.138 126.159 121.223 -0.337 0.000 2.275 33 L HA 0.549 4.889 4.340 0.000 0.000 0.288 33 L C 0.509 177.060 176.870 -0.531 0.000 1.046 33 L CA -0.654 53.886 54.840 -0.501 0.000 0.805 33 L CB 1.008 42.559 42.059 -0.846 0.000 1.193 33 L HN 0.678 nan 8.230 nan 0.000 0.426 38 G N 0.786 109.508 108.800 -0.130 0.000 3.345 38 G HA2 0.053 4.013 3.960 0.000 0.000 0.199 38 G HA3 0.053 4.013 3.960 0.000 0.000 0.199 38 G C -0.477 174.476 174.900 0.088 0.000 1.057 38 G CA 0.388 45.462 45.100 -0.042 0.000 0.865 38 G HN 1.285 nan 8.290 nan 0.000 0.449 39 Y N -0.721 119.629 120.300 0.083 0.000 2.638 39 Y HA 0.792 5.342 4.550 0.000 0.000 0.335 39 Y C -0.412 175.576 175.900 0.147 0.000 1.155 39 Y CA -1.683 56.472 58.100 0.092 0.000 1.046 39 Y CB 0.255 38.761 38.460 0.077 0.000 1.303 39 Y HN 0.334 nan 8.280 nan 0.000 0.460 40 H N 1.998 121.206 119.070 0.231 0.000 2.929 40 H HA 0.254 4.810 4.556 0.000 0.000 0.317 40 H C -0.143 175.352 175.328 0.278 0.000 1.031 40 H CA 0.417 56.509 56.048 0.074 0.000 1.466 40 H CB 0.439 30.149 29.762 -0.087 0.000 1.482 40 H HN 0.671 nan 8.280 nan 0.000 0.561 41 F N 1.120 120.760 119.950 -0.516 0.000 2.834 41 F HA 0.437 4.964 4.527 0.000 0.000 0.332 41 F C -0.513 175.090 175.800 -0.328 0.000 1.056 41 F CA -0.715 57.130 58.000 -0.258 0.000 1.178 41 F CB -0.019 38.891 39.000 -0.150 0.000 1.037 41 F HN 0.464 nan 8.300 nan 0.000 0.580 42 c N 0.380 118.288 118.600 -1.153 0.000 3.306 42 c HA 0.789 5.359 4.570 0.000 0.000 0.335 42 c C 0.560 174.391 174.090 -0.431 0.000 1.382 42 c CA -0.486 55.464 56.329 -0.633 0.000 1.254 42 c CB 1.211 43.363 42.510 -0.597 0.000 1.555 42 c HN 0.696 nan 8.230 nan 0.000 0.463 43 G N -0.340 108.409 108.800 -0.084 0.000 2.705 43 G HA2 0.865 4.825 3.960 0.000 0.000 0.299 43 G HA3 0.865 4.825 3.960 0.000 0.000 0.299 43 G C -0.405 174.501 174.900 0.010 0.000 1.315 43 G CA 0.098 45.255 45.100 0.095 0.000 1.045 43 G HN 1.477 nan 8.290 nan 0.000 0.517 44 G N -1.828 107.018 108.800 0.076 0.000 2.506 44 G HA2 0.532 4.492 3.960 0.000 0.000 0.292 44 G HA3 0.532 4.492 3.960 0.000 0.000 0.292 44 G C -1.416 173.555 174.900 0.117 0.000 1.425 44 G CA -0.268 44.870 45.100 0.062 0.000 0.788 44 G HN 0.911 nan 8.290 nan 0.000 0.490 45 S N -0.791 114.981 115.700 0.120 0.000 2.538 45 S HA 0.562 5.032 4.470 0.000 0.000 0.288 45 S C -0.942 173.742 174.600 0.139 0.000 1.108 45 S CA -0.513 57.788 58.200 0.168 0.000 0.971 45 S CB 1.794 65.078 63.200 0.140 0.000 1.041 45 S HN 0.792 nan 8.310 nan 0.000 0.483 46 L N 4.646 125.967 121.223 0.164 0.000 2.278 46 L HA 0.479 4.819 4.340 0.000 0.000 0.287 46 L C 0.540 177.479 176.870 0.115 0.000 1.072 46 L CA 0.133 55.053 54.840 0.133 0.000 0.819 46 L CB 0.126 42.261 42.059 0.127 0.000 1.176 46 L HN 0.821 nan 8.230 nan 0.000 0.435 47 I N 1.101 121.736 120.570 0.109 0.000 4.070 47 I HA 0.425 4.595 4.170 0.000 0.000 0.328 47 I C -0.185 175.976 176.117 0.074 0.000 1.298 47 I CA -0.207 61.135 61.300 0.070 0.000 1.173 47 I CB -0.095 37.933 38.000 0.048 0.000 1.051 47 I HN 0.690 nan 8.210 nan 0.000 0.409 48 N N -0.237 118.534 118.700 0.119 0.000 3.116 48 N HA 0.057 4.797 4.740 0.000 0.000 0.244 48 N C -0.130 175.457 175.510 0.129 0.000 1.485 48 N CA -0.148 52.972 53.050 0.117 0.000 0.884 48 N CB 0.279 38.842 38.487 0.127 0.000 1.415 48 N HN -0.006 nan 8.380 nan 0.000 0.524 49 D N -1.077 119.385 120.400 0.103 0.000 2.403 49 D HA -0.154 4.486 4.640 0.000 0.000 0.227 49 D C 0.186 176.522 176.300 0.059 0.000 0.995 49 D CA 1.291 55.335 54.000 0.074 0.000 0.928 49 D CB -0.039 40.794 40.800 0.055 0.000 0.887 49 D HN 0.709 nan 8.370 nan 0.000 0.529 50 Q N -1.875 117.984 119.800 0.099 0.000 2.113 50 Q HA 0.192 4.532 4.340 0.000 0.000 0.225 50 Q C -0.782 175.090 176.000 -0.214 0.000 0.786 50 Q CA -0.324 55.450 55.803 -0.048 0.000 0.989 50 Q CB 0.825 29.523 28.738 -0.067 0.000 1.174 50 Q HN 0.167 nan 8.270 nan 0.000 0.470 51 W N 0.461 121.758 121.300 -0.006 0.000 2.915 51 W HA 0.610 5.270 4.660 0.000 0.000 0.337 51 W C -0.752 175.768 176.519 0.001 0.000 1.102 51 W CA -0.643 56.696 57.345 -0.010 0.000 1.224 51 W CB 1.506 30.950 29.460 -0.027 0.000 1.416 51 W HN -0.334 nan 8.180 nan 0.000 0.503 52 V N 3.090 123.149 119.914 0.242 0.000 2.735 52 V HA 0.605 4.725 4.120 0.000 0.000 0.310 52 V C -0.988 175.209 176.094 0.171 0.000 1.061 52 V CA -1.190 61.204 62.300 0.156 0.000 0.913 52 V CB 2.023 33.892 31.823 0.077 0.000 1.005 52 V HN 0.321 nan 8.190 nan 0.000 0.428 53 V N 3.520 123.512 119.914 0.130 0.000 2.513 53 V HA 0.891 5.011 4.120 0.000 0.000 0.299 53 V C -0.095 176.044 176.094 0.076 0.000 1.035 53 V CA 0.455 62.825 62.300 0.117 0.000 0.889 53 V CB 2.026 33.912 31.823 0.105 0.000 0.988 53 V HN 1.053 nan 8.190 nan 0.000 0.440 54 S N 4.120 119.852 115.700 0.053 0.000 2.973 54 S HA 0.878 5.348 4.470 0.000 0.000 0.317 54 S C -0.607 173.965 174.600 -0.046 0.000 1.196 54 S CA 0.020 58.219 58.200 -0.001 0.000 0.894 54 S CB 1.531 64.712 63.200 -0.031 0.000 1.292 54 S HN 1.504 nan 8.310 nan 0.000 0.614 55 A N 0.544 123.289 122.820 -0.125 0.000 2.306 55 A HA 0.761 5.081 4.320 0.000 0.000 0.314 55 A C 1.095 178.504 177.584 -0.292 0.000 1.164 55 A CA 0.144 52.055 52.037 -0.210 0.000 0.822 55 A CB 0.551 19.359 19.000 -0.321 0.000 1.130 55 A HN 1.331 nan 8.150 nan 0.000 0.496 56 A N 1.130 123.703 122.820 -0.411 0.000 1.972 56 A HA -0.138 4.182 4.320 0.000 0.000 0.219 56 A C 1.668 178.968 177.584 -0.475 0.000 1.169 56 A CA 1.689 53.354 52.037 -0.619 0.000 0.635 56 A CB -0.922 17.245 19.000 -1.389 0.000 0.810 56 A HN 1.060 nan 8.150 nan 0.000 0.446 57 H N -2.399 116.492 119.070 -0.299 0.000 2.563 57 H HA 0.044 4.600 4.556 0.000 0.000 0.272 57 H C 1.029 176.427 175.328 0.118 0.000 1.005 57 H CA 1.019 57.093 56.048 0.044 0.000 1.171 57 H CB -0.649 29.226 29.762 0.189 0.000 1.351 57 H HN 0.384 nan 8.280 nan 0.000 0.602 58 c N 1.207 119.703 118.600 -0.172 0.000 2.673 58 c HA 0.094 4.664 4.570 0.000 0.000 0.274 58 c C 0.733 174.931 174.090 0.181 0.000 1.276 58 c CA -0.735 55.618 56.329 0.040 0.000 1.701 58 c CB -2.275 40.186 42.510 -0.083 0.000 1.836 58 c HN 0.564 nan 8.230 nan 0.000 0.596 59 Y N 2.901 123.215 120.300 0.024 0.000 2.712 59 Y HA 0.273 4.823 4.550 0.000 0.000 0.333 59 Y C 0.347 176.250 175.900 0.005 0.000 1.225 59 Y CA 0.907 59.024 58.100 0.028 0.000 1.499 59 Y CB 0.146 38.614 38.460 0.012 0.000 1.288 59 Y HN 0.209 nan 8.280 nan 0.000 0.575 60 K N 2.786 122.525 120.400 -1.101 0.000 2.546 60 K HA 0.163 4.483 4.320 0.000 0.000 0.264 60 K C 0.433 176.419 176.600 -1.024 0.000 0.937 60 K CA -0.030 55.712 56.287 -0.907 0.000 0.833 60 K CB 2.051 34.212 32.500 -0.567 0.000 1.378 60 K HN 0.685 nan 8.250 nan 0.000 0.432 61 S N 1.484 116.808 115.700 -0.626 0.000 2.423 61 S HA -0.049 4.421 4.470 0.000 0.000 0.231 61 S C 0.583 175.073 174.600 -0.184 0.000 1.014 61 S CA 0.603 58.634 58.200 -0.282 0.000 0.965 61 S CB 0.022 63.177 63.200 -0.075 0.000 0.785 61 S HN 0.491 nan 8.310 nan 0.000 0.495 62 R N 0.235 120.616 120.500 -0.199 0.000 2.476 62 R HA 0.707 5.047 4.340 0.000 0.000 0.305 62 R C -1.427 174.804 176.300 -0.116 0.000 0.965 62 R CA -0.324 55.701 56.100 -0.125 0.000 0.867 62 R CB 1.649 31.890 30.300 -0.099 0.000 1.176 62 R HN 0.287 nan 8.270 nan 0.000 0.447 63 I N 1.895 122.428 120.570 -0.061 0.000 2.619 63 I HA 0.275 4.445 4.170 0.000 0.000 0.292 63 I C -0.372 175.744 176.117 -0.003 0.000 1.100 63 I CA -0.731 60.570 61.300 0.002 0.000 1.043 63 I CB 2.479 40.497 38.000 0.030 0.000 1.239 63 I HN 0.503 nan 8.210 nan 0.000 0.420 67 R N 3.872 124.259 120.500 -0.188 0.000 2.360 67 R HA 0.797 5.137 4.340 0.000 0.000 0.318 67 R C -1.378 174.781 176.300 -0.235 0.000 0.950 67 R CA -0.631 55.258 56.100 -0.351 0.000 0.837 67 R CB 1.777 31.783 30.300 -0.490 0.000 1.165 67 R HN 0.503 nan 8.270 nan 0.000 0.458 68 L N 0.416 121.514 121.223 -0.209 0.000 2.332 68 L HA 0.572 4.912 4.340 0.000 0.000 0.269 68 L C 1.293 178.113 176.870 -0.084 0.000 1.016 68 L CA -0.161 54.625 54.840 -0.089 0.000 0.809 68 L CB 1.550 43.584 42.059 -0.041 0.000 1.280 68 L HN 0.834 nan 8.230 nan 0.000 0.447 69 G N -0.361 108.432 108.800 -0.013 0.000 2.198 69 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 69 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 69 G C 0.136 175.056 174.900 0.033 0.000 1.025 69 G CA -0.198 44.905 45.100 0.006 0.000 0.769 69 G HN 0.488 nan 8.290 nan 0.000 0.507 70 E N -1.259 118.987 120.200 0.076 0.000 2.313 70 E HA 0.543 4.893 4.350 0.000 0.000 0.272 70 E C 0.745 177.561 176.600 0.361 0.000 1.038 70 E CA -0.402 56.083 56.400 0.141 0.000 0.863 70 E CB 1.632 31.341 29.700 0.015 0.000 1.060 70 E HN 0.470 nan 8.360 nan 0.000 0.402 71 H N 1.105 120.303 119.070 0.214 0.000 1.920 71 H HA 0.120 4.676 4.556 0.000 0.000 0.186 71 H C -0.176 175.342 175.328 0.317 0.000 0.924 71 H CA 0.096 56.283 56.048 0.231 0.000 1.039 71 H CB 0.457 30.278 29.762 0.097 0.000 1.126 71 H HN 0.305 nan 8.280 nan 0.000 0.379 72 N N 1.271 120.051 118.700 0.133 0.000 2.439 72 N HA 0.076 4.816 4.740 0.000 0.000 0.249 72 N C 0.436 175.926 175.510 -0.033 0.000 1.003 72 N CA -0.059 53.010 53.050 0.032 0.000 0.942 72 N CB 0.611 39.125 38.487 0.046 0.000 1.115 72 N HN 0.384 nan 8.380 nan 0.000 0.505 73 I N 3.096 123.559 120.570 -0.180 0.000 2.756 73 I HA -0.068 4.102 4.170 0.000 0.000 0.262 73 I C 1.031 177.049 176.117 -0.165 0.000 1.225 73 I CA 0.696 61.785 61.300 -0.352 0.000 1.472 73 I CB -0.086 37.475 38.000 -0.732 0.000 1.094 73 I HN 0.497 nan 8.210 nan 0.000 0.454 74 N N -0.713 117.936 118.700 -0.085 0.000 2.236 74 N HA 0.177 4.917 4.740 0.000 0.000 0.196 74 N C -0.578 174.934 175.510 0.003 0.000 1.114 74 N CA 0.251 53.283 53.050 -0.030 0.000 0.859 74 N CB 0.997 39.472 38.487 -0.020 0.000 0.982 74 N HN 0.022 nan 8.380 nan 0.000 0.493 75 V N 1.371 121.293 119.914 0.013 0.000 2.760 75 V HA 0.274 4.394 4.120 0.000 0.000 0.309 75 V C -0.544 175.585 176.094 0.058 0.000 1.077 75 V CA -1.104 61.217 62.300 0.036 0.000 0.910 75 V CB 2.802 34.648 31.823 0.039 0.000 1.008 75 V HN -0.091 nan 8.190 nan 0.000 0.424 76 L N 3.685 124.950 121.223 0.070 0.000 2.407 76 L HA 0.359 4.699 4.340 0.000 0.000 0.282 76 L C 1.025 177.942 176.870 0.078 0.000 1.110 76 L CA 0.895 55.793 54.840 0.097 0.000 0.863 76 L CB 0.364 42.474 42.059 0.084 0.000 1.207 76 L HN 0.762 nan 8.230 nan 0.000 0.454 77 E N 3.249 123.499 120.200 0.084 0.000 2.276 77 E HA 0.237 4.587 4.350 0.000 0.000 0.193 77 E C 1.344 177.982 176.600 0.063 0.000 0.983 77 E CA 0.659 57.102 56.400 0.071 0.000 0.861 77 E CB 0.198 29.945 29.700 0.079 0.000 0.817 77 E HN 1.008 nan 8.360 nan 0.000 0.485 78 G N 0.784 109.630 108.800 0.077 0.000 2.231 78 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 78 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 78 G C 0.774 175.713 174.900 0.064 0.000 0.996 78 G CA 0.134 45.274 45.100 0.067 0.000 0.645 78 G HN 0.141 nan 8.290 nan 0.000 0.498 79 N N 0.978 119.713 118.700 0.059 0.000 2.236 79 N HA 0.168 4.908 4.740 0.000 0.000 0.196 79 N C 0.301 175.836 175.510 0.041 0.000 1.114 79 N CA 0.412 53.488 53.050 0.044 0.000 0.859 79 N CB 0.524 39.029 38.487 0.031 0.000 0.982 79 N HN 0.597 nan 8.380 nan 0.000 0.493 80 E N 1.023 121.255 120.200 0.055 0.000 2.390 80 E HA 0.192 4.542 4.350 0.000 0.000 0.261 80 E C -0.159 176.475 176.600 0.056 0.000 1.076 80 E CA 0.278 56.671 56.400 -0.012 0.000 0.905 80 E CB 0.828 30.468 29.700 -0.099 0.000 0.984 80 E HN 0.047 nan 8.360 nan 0.000 0.427 81 Q N 1.357 121.119 119.800 -0.062 0.000 2.304 81 Q HA 0.399 4.739 4.340 0.000 0.000 0.270 81 Q C -1.347 174.625 176.000 -0.046 0.000 1.035 81 Q CA -0.603 55.238 55.803 0.062 0.000 0.781 81 Q CB 1.312 30.068 28.738 0.029 0.000 1.261 81 Q HN 0.388 nan 8.270 nan 0.000 0.444 82 F N 1.640 121.581 119.950 -0.015 0.000 2.411 82 F HA 0.554 5.081 4.527 0.000 0.000 0.352 82 F C -0.190 175.595 175.800 -0.026 0.000 1.123 82 F CA -0.873 57.113 58.000 -0.023 0.000 1.044 82 F CB 1.392 40.377 39.000 -0.025 0.000 1.135 82 F HN 0.125 nan 8.300 nan 0.000 0.461 83 V N 2.826 122.802 119.914 0.104 0.000 2.686 83 V HA 0.377 4.497 4.120 0.000 0.000 0.306 83 V C -0.514 175.589 176.094 0.015 0.000 1.065 83 V CA -1.128 61.199 62.300 0.045 0.000 0.894 83 V CB 1.991 33.817 31.823 0.005 0.000 1.004 83 V HN 0.567 nan 8.190 nan 0.000 0.424 84 N N 2.155 120.857 118.700 0.003 0.000 2.513 84 N HA 0.611 5.351 4.740 0.000 0.000 0.274 84 N C 0.106 175.588 175.510 -0.047 0.000 1.189 84 N CA 0.007 53.047 53.050 -0.016 0.000 0.975 84 N CB 1.373 39.851 38.487 -0.016 0.000 1.157 84 N HN 0.992 nan 8.380 nan 0.000 0.465 85 A N 0.727 123.516 122.820 -0.052 0.000 2.409 85 A HA 0.534 4.854 4.320 0.000 0.000 0.262 85 A C 0.822 178.358 177.584 -0.080 0.000 1.113 85 A CA -0.046 51.945 52.037 -0.076 0.000 0.790 85 A CB 0.163 19.129 19.000 -0.056 0.000 1.046 85 A HN 0.768 nan 8.150 nan 0.000 0.496 86 A N 2.873 125.622 122.820 -0.119 0.000 1.973 86 A HA 0.295 4.615 4.320 0.000 0.000 0.210 86 A C 0.834 178.366 177.584 -0.086 0.000 1.200 86 A CA 0.824 52.799 52.037 -0.104 0.000 0.707 86 A CB 0.143 19.062 19.000 -0.135 0.000 0.862 86 A HN 0.717 nan 8.150 nan 0.000 0.461 87 K N -0.368 119.961 120.400 -0.119 0.000 2.501 87 K HA 0.679 4.999 4.320 0.000 0.000 0.252 87 K C -1.754 174.840 176.600 -0.011 0.000 0.934 87 K CA -0.247 56.009 56.287 -0.053 0.000 0.797 87 K CB 2.426 34.887 32.500 -0.065 0.000 1.270 87 K HN 0.162 nan 8.250 nan 0.000 0.431 88 I N 4.040 124.660 120.570 0.083 0.000 2.410 88 I HA 0.410 4.580 4.170 0.000 0.000 0.286 88 I C -0.746 175.489 176.117 0.197 0.000 1.009 88 I CA -0.716 60.676 61.300 0.153 0.000 1.111 88 I CB 1.292 39.418 38.000 0.209 0.000 1.262 88 I HN 0.424 nan 8.210 nan 0.000 0.443 89 I N 6.548 127.252 120.570 0.223 0.000 2.411 89 I HA 0.346 4.516 4.170 0.000 0.000 0.284 89 I C -0.160 176.131 176.117 0.290 0.000 1.012 89 I CA -0.672 60.772 61.300 0.241 0.000 1.119 89 I CB 1.334 39.488 38.000 0.257 0.000 1.261 89 I HN 0.460 nan 8.210 nan 0.000 0.448 90 K N 3.905 124.423 120.400 0.196 0.000 2.118 90 K HA 0.281 4.601 4.320 0.000 0.000 0.264 90 K C 0.133 176.823 176.600 0.150 0.000 1.000 90 K CA -0.785 55.578 56.287 0.126 0.000 0.929 90 K CB 0.836 33.332 32.500 -0.007 0.000 1.021 90 K HN 0.475 nan 8.250 nan 0.000 0.463 91 H N 4.409 123.384 119.070 -0.160 0.000 3.001 91 H HA -0.013 4.543 4.556 0.000 0.000 0.334 91 H C -1.606 173.629 175.328 -0.155 0.000 1.034 91 H CA -1.026 54.714 56.048 -0.513 0.000 1.420 91 H CB 1.082 30.380 29.762 -0.773 0.000 1.405 91 H HN 0.421 nan 8.280 nan 0.000 0.593 92 P HA -0.113 nan 4.420 nan 0.000 0.225 92 P C 0.021 177.364 177.300 0.072 0.000 1.148 92 P CA 1.250 64.311 63.100 -0.066 0.000 0.779 92 P CB 0.290 31.927 31.700 -0.105 0.000 0.780 93 N N -1.353 117.516 118.700 0.282 0.000 2.238 93 N HA 0.081 4.821 4.740 0.000 0.000 0.222 93 N C -0.093 175.521 175.510 0.174 0.000 1.133 93 N CA -0.614 52.569 53.050 0.222 0.000 0.854 93 N CB -0.159 38.463 38.487 0.226 0.000 1.041 93 N HN 0.028 nan 8.380 nan 0.000 0.510 94 F N 2.519 122.496 119.950 0.045 0.000 2.578 94 F HA 0.042 4.569 4.527 0.000 0.000 0.376 94 F C 0.291 176.075 175.800 -0.027 0.000 1.085 94 F CA -0.458 57.527 58.000 -0.024 0.000 1.260 94 F CB 0.424 39.413 39.000 -0.019 0.000 1.095 94 F HN -0.019 nan 8.300 nan 0.000 0.573 95 D N 6.312 126.271 120.400 -0.734 0.000 2.425 95 D HA 0.221 4.861 4.640 0.000 0.000 0.240 95 D C 0.741 176.402 176.300 -1.066 0.000 1.080 95 D CA -0.413 53.173 54.000 -0.691 0.000 0.836 95 D CB 1.058 41.656 40.800 -0.337 0.000 1.125 95 D HN 0.721 nan 8.370 nan 0.000 0.525 96 R N 2.513 122.461 120.500 -0.920 0.000 2.237 96 R HA -0.081 4.259 4.340 0.000 0.000 0.219 96 R C 1.812 177.911 176.300 -0.336 0.000 1.080 96 R CA 0.864 56.602 56.100 -0.604 0.000 0.995 96 R CB 0.463 30.597 30.300 -0.277 0.000 0.875 96 R HN 0.333 nan 8.270 nan 0.000 0.462 97 K N 0.100 120.310 120.400 -0.317 0.000 2.190 97 K HA -0.026 4.294 4.320 0.000 0.000 0.202 97 K C 1.774 178.209 176.600 -0.275 0.000 1.045 97 K CA 1.399 57.544 56.287 -0.237 0.000 0.976 97 K CB 0.354 32.747 32.500 -0.178 0.000 0.849 97 K HN 0.142 nan 8.250 nan 0.000 0.468 98 T N -1.181 113.205 114.554 -0.279 0.000 3.057 98 T HA 0.143 4.493 4.350 0.000 0.000 0.254 98 T C 1.053 175.552 174.700 -0.336 0.000 1.094 98 T CA 0.363 62.296 62.100 -0.278 0.000 1.088 98 T CB -0.145 68.617 68.868 -0.177 0.000 0.934 98 T HN 0.343 nan 8.240 nan 0.000 0.497 99 L N -0.157 120.885 121.223 -0.301 0.000 4.560 99 L HA -0.164 4.176 4.340 0.000 0.000 0.415 99 L C 0.142 177.039 176.870 0.046 0.000 1.123 99 L CA 0.147 54.909 54.840 -0.129 0.000 0.991 99 L CB -2.548 39.313 42.059 -0.329 0.000 2.127 99 L HN 0.373 nan 8.230 nan 0.000 0.765 100 N N 1.635 120.319 118.700 -0.027 0.000 2.513 100 N HA 0.207 4.947 4.740 0.000 0.000 0.268 100 N C 0.622 176.187 175.510 0.091 0.000 1.180 100 N CA 0.966 54.039 53.050 0.038 0.000 0.948 100 N CB 0.259 38.737 38.487 -0.016 0.000 1.083 100 N HN 0.285 nan 8.380 nan 0.000 0.455 101 N N 0.319 119.063 118.700 0.074 0.000 2.783 101 N HA -0.215 4.525 4.740 0.000 0.000 0.247 101 N C -1.533 173.954 175.510 -0.038 0.000 1.089 101 N CA 0.452 53.438 53.050 -0.107 0.000 0.690 101 N CB -0.991 37.324 38.487 -0.287 0.000 0.991 101 N HN 0.590 nan 8.380 nan 0.000 0.552 102 D N 1.277 121.720 120.400 0.070 0.000 2.545 102 D HA 0.354 4.994 4.640 0.000 0.000 0.227 102 D C -0.421 175.764 176.300 -0.192 0.000 1.150 102 D CA 0.222 54.229 54.000 0.011 0.000 1.046 102 D CB -0.002 40.947 40.800 0.248 0.000 1.098 102 D HN 0.469 nan 8.370 nan 0.000 0.502 103 I N 1.965 122.338 120.570 -0.328 0.000 2.752 103 I HA 0.443 4.613 4.170 0.000 0.000 0.295 103 I C -1.751 174.287 176.117 -0.131 0.000 1.219 103 I CA -0.916 60.230 61.300 -0.257 0.000 1.030 103 I CB 1.807 39.544 38.000 -0.438 0.000 1.259 103 I HN 0.144 nan 8.210 nan 0.000 0.423 104 M N 7.548 127.162 119.600 0.023 0.000 2.470 104 M HA 0.543 5.023 4.480 0.000 0.000 0.285 104 M C -2.300 174.134 176.300 0.223 0.000 1.213 104 M CA -0.606 54.782 55.300 0.146 0.000 0.901 104 M CB 2.291 34.913 32.600 0.037 0.000 1.718 104 M HN 0.517 nan 8.290 nan 0.000 0.469 105 L N 4.755 126.157 121.223 0.297 0.000 2.334 105 L HA 0.649 4.989 4.340 0.000 0.000 0.276 105 L C -1.116 175.932 176.870 0.297 0.000 1.014 105 L CA -0.734 54.286 54.840 0.300 0.000 0.815 105 L CB 2.127 44.343 42.059 0.262 0.000 1.268 105 L HN 0.675 nan 8.230 nan 0.000 0.428 106 I N 3.088 123.807 120.570 0.248 0.000 2.418 106 I HA 0.334 4.504 4.170 0.000 0.000 0.287 106 I C -0.336 175.674 176.117 -0.178 0.000 1.008 106 I CA -0.581 60.752 61.300 0.055 0.000 1.104 106 I CB 1.976 39.988 38.000 0.020 0.000 1.264 106 I HN 0.496 nan 8.210 nan 0.000 0.438 107 K N 7.202 127.275 120.400 -0.545 0.000 2.183 107 K HA 0.573 4.893 4.320 0.000 0.000 0.274 107 K C -0.866 175.409 176.600 -0.541 0.000 1.009 107 K CA -0.576 55.046 56.287 -1.109 0.000 0.888 107 K CB 1.081 32.672 32.500 -1.516 0.000 1.078 107 K HN 0.556 nan 8.250 nan 0.000 0.459 108 L N 2.738 123.691 121.223 -0.450 0.000 2.436 108 L HA 0.104 4.444 4.340 0.000 0.000 0.265 108 L C 1.533 178.280 176.870 -0.205 0.000 1.168 108 L CA -0.345 54.350 54.840 -0.240 0.000 0.815 108 L CB 1.360 43.322 42.059 -0.161 0.000 1.109 108 L HN 0.792 nan 8.230 nan 0.000 0.462 109 S N 0.085 115.708 115.700 -0.128 0.000 2.399 109 S HA -0.086 4.384 4.470 0.000 0.000 0.231 109 S C 0.554 175.106 174.600 -0.079 0.000 1.022 109 S CA 1.196 59.339 58.200 -0.094 0.000 0.983 109 S CB -0.113 63.052 63.200 -0.059 0.000 0.803 109 S HN 0.837 nan 8.310 nan 0.000 0.480 110 S N -0.340 115.317 115.700 -0.071 0.000 2.570 110 S HA 0.599 5.069 4.470 0.000 0.000 0.270 110 S C -3.507 171.066 174.600 -0.044 0.000 1.149 110 S CA -1.785 56.386 58.200 -0.049 0.000 0.837 110 S CB 1.422 64.607 63.200 -0.026 0.000 1.124 110 S HN -0.161 nan 8.310 nan 0.000 0.465 111 P HA 0.288 nan 4.420 nan 0.000 0.269 111 P C -0.040 177.259 177.300 -0.001 0.000 1.209 111 P CA -0.522 62.571 63.100 -0.012 0.000 0.776 111 P CB 0.401 32.104 31.700 0.004 0.000 0.876 112 V N -0.004 119.914 119.914 0.006 0.000 2.997 112 V HA 0.432 4.552 4.120 0.000 0.000 0.311 112 V C -0.011 176.095 176.094 0.021 0.000 1.066 112 V CA -0.769 61.539 62.300 0.014 0.000 1.039 112 V CB 0.881 32.714 31.823 0.015 0.000 1.081 112 V HN 0.279 nan 8.190 nan 0.000 0.467 113 K N 3.014 123.428 120.400 0.023 0.000 2.262 113 K HA 0.518 4.838 4.320 0.000 0.000 0.282 113 K C -0.886 175.729 176.600 0.026 0.000 1.066 113 K CA -0.254 56.047 56.287 0.023 0.000 0.901 113 K CB 1.081 33.595 32.500 0.023 0.000 1.089 113 K HN 0.585 nan 8.250 nan 0.000 0.476 114 L N 4.369 125.608 121.223 0.027 0.000 2.319 114 L HA 0.188 4.528 4.340 0.000 0.000 0.280 114 L C 0.239 177.124 176.870 0.026 0.000 1.099 114 L CA -0.213 54.645 54.840 0.030 0.000 0.828 114 L CB 0.190 42.270 42.059 0.034 0.000 1.150 114 L HN 0.820 nan 8.230 nan 0.000 0.442 115 N N 1.786 120.501 118.700 0.025 0.000 3.506 115 N HA 0.439 5.179 4.740 0.000 0.000 0.331 115 N C 0.248 175.770 175.510 0.019 0.000 1.631 115 N CA -0.255 52.807 53.050 0.020 0.000 0.786 115 N CB 0.683 39.180 38.487 0.018 0.000 2.023 115 N HN 0.270 nan 8.380 nan 0.000 0.621 116 A N -0.760 122.068 122.820 0.014 0.000 2.015 116 A HA -0.002 4.318 4.320 0.000 0.000 0.219 116 A C 1.714 179.300 177.584 0.003 0.000 1.163 116 A CA 1.230 53.272 52.037 0.009 0.000 0.646 116 A CB -0.597 18.406 19.000 0.004 0.000 0.806 116 A HN 0.520 nan 8.150 nan 0.000 0.448 117 R N -1.537 118.965 120.500 0.003 0.000 2.254 117 R HA 0.245 4.585 4.340 0.000 0.000 0.195 117 R C -0.463 175.839 176.300 0.002 0.000 0.957 117 R CA 0.459 56.557 56.100 -0.003 0.000 1.024 117 R CB 0.313 30.613 30.300 0.001 0.000 0.952 117 R HN 0.232 nan 8.270 nan 0.000 0.484 118 V N 0.484 120.407 119.914 0.015 0.000 2.419 118 V HA 0.777 4.897 4.120 0.000 0.000 0.287 118 V C -0.719 175.401 176.094 0.043 0.000 1.017 118 V CA -0.832 61.483 62.300 0.026 0.000 0.844 118 V CB 1.282 33.120 31.823 0.023 0.000 1.011 118 V HN 0.200 nan 8.190 nan 0.000 0.429 119 A N 3.266 126.126 122.820 0.067 0.000 2.569 119 A HA 0.984 5.304 4.320 0.000 0.000 0.290 119 A C -0.036 177.630 177.584 0.137 0.000 1.136 119 A CA -0.333 51.758 52.037 0.090 0.000 0.710 119 A CB 1.995 21.049 19.000 0.090 0.000 1.303 119 A HN 0.794 nan 8.150 nan 0.000 0.413 120 T N -1.752 112.869 114.554 0.113 0.000 2.902 120 T HA 0.617 4.967 4.350 0.000 0.000 0.280 120 T C -0.260 174.486 174.700 0.077 0.000 0.992 120 T CA -0.528 61.635 62.100 0.104 0.000 1.015 120 T CB 1.339 70.245 68.868 0.063 0.000 1.044 120 T HN 1.588 nan 8.240 nan 0.000 0.520 121 V N 0.812 120.718 119.914 -0.013 0.000 2.628 121 V HA 0.749 4.869 4.120 0.000 0.000 0.306 121 V C 0.201 176.222 176.094 -0.122 0.000 1.045 121 V CA -0.852 61.332 62.300 -0.193 0.000 0.905 121 V CB 1.128 32.593 31.823 -0.597 0.000 0.997 121 V HN 1.404 nan 8.190 nan 0.000 0.436 122 A N 6.356 129.108 122.820 -0.115 0.000 2.371 122 A HA 0.629 4.949 4.320 0.000 0.000 0.257 122 A C -0.195 177.345 177.584 -0.073 0.000 1.089 122 A CA -0.374 51.620 52.037 -0.071 0.000 0.794 122 A CB 0.172 19.139 19.000 -0.055 0.000 1.029 122 A HN 0.905 nan 8.150 nan 0.000 0.488 123 L N 2.908 124.105 121.223 -0.044 0.000 2.418 123 L HA 0.317 4.657 4.340 0.000 0.000 0.265 123 L C -1.660 175.195 176.870 -0.025 0.000 1.143 123 L CA -1.788 53.036 54.840 -0.027 0.000 0.809 123 L CB 0.794 42.845 42.059 -0.013 0.000 1.124 123 L HN 0.547 nan 8.230 nan 0.000 0.456 124 P HA 0.053 nan 4.420 nan 0.000 0.268 124 P C -0.724 176.569 177.300 -0.012 0.000 1.205 124 P CA -0.128 62.963 63.100 -0.015 0.000 0.771 124 P CB 0.923 32.620 31.700 -0.006 0.000 0.858 128 c N 2.600 121.189 118.600 -0.019 0.000 2.482 128 c HA 0.800 5.370 4.570 0.000 0.000 0.378 128 c C 1.372 175.447 174.090 -0.024 0.000 1.284 128 c CA 0.147 56.464 56.329 -0.020 0.000 1.826 128 c CB -0.720 41.777 42.510 -0.023 0.000 2.473 128 c HN 1.029 nan 8.230 nan 0.000 0.562 129 A N 7.144 129.947 122.820 -0.028 0.000 2.440 129 A HA 0.541 4.861 4.320 0.000 0.000 0.251 129 A C -1.270 176.294 177.584 -0.034 0.000 1.089 129 A CA -0.565 51.452 52.037 -0.033 0.000 0.779 129 A CB -0.157 18.817 19.000 -0.042 0.000 1.022 129 A HN 0.791 nan 8.150 nan 0.000 0.492 133 G N 0.377 109.143 108.800 -0.057 0.000 2.232 133 G HA2 -0.074 3.886 3.960 0.000 0.000 0.226 133 G HA3 -0.074 3.886 3.960 0.000 0.000 0.226 133 G C 0.485 175.353 174.900 -0.052 0.000 0.996 133 G CA 0.514 45.584 45.100 -0.051 0.000 0.626 133 G HN 1.719 nan 8.290 nan 0.000 0.509 134 T N 3.246 117.766 114.554 -0.056 0.000 2.853 134 T HA 0.415 4.765 4.350 0.000 0.000 0.298 134 T C 0.326 174.986 174.700 -0.066 0.000 0.978 134 T CA 0.196 62.264 62.100 -0.053 0.000 1.152 134 T CB 1.285 70.121 68.868 -0.053 0.000 0.914 134 T HN 0.252 nan 8.240 nan 0.000 0.539 135 Q N 1.676 121.448 119.800 -0.048 0.000 2.314 135 Q HA 0.331 4.671 4.340 0.000 0.000 0.258 135 Q C -0.365 175.606 176.000 -0.048 0.000 0.954 135 Q CA -0.006 55.770 55.803 -0.044 0.000 0.890 135 Q CB 0.855 29.586 28.738 -0.012 0.000 1.210 135 Q HN 0.782 nan 8.270 nan 0.000 0.410 136 c N 1.859 120.422 118.600 -0.062 0.000 3.213 136 c HA 0.656 5.226 4.570 0.000 0.000 0.319 136 c C -0.728 173.341 174.090 -0.035 0.000 1.386 136 c CA -0.919 55.372 56.329 -0.063 0.000 1.494 136 c CB 1.457 43.895 42.510 -0.120 0.000 1.905 136 c HN 0.758 nan 8.230 nan 0.000 0.456 137 L N 1.829 123.039 121.223 -0.022 0.000 2.325 137 L HA 0.736 5.076 4.340 0.000 0.000 0.281 137 L C -0.941 175.917 176.870 -0.020 0.000 1.004 137 L CA -0.119 54.723 54.840 0.004 0.000 0.823 137 L CB 0.576 42.665 42.059 0.050 0.000 1.236 137 L HN 0.591 nan 8.230 nan 0.000 0.415 138 I N 4.128 124.671 120.570 -0.045 0.000 2.412 138 I HA 0.631 4.802 4.170 0.000 0.000 0.296 138 I C -0.205 175.870 176.117 -0.071 0.000 0.987 138 I CA -0.336 60.938 61.300 -0.042 0.000 1.180 138 I CB 1.914 39.895 38.000 -0.032 0.000 1.340 138 I HN 0.750 nan 8.210 nan 0.000 0.455 139 S N 3.364 119.026 115.700 -0.063 0.000 2.569 139 S HA 1.006 5.476 4.470 0.000 0.000 0.280 139 S C -0.513 173.985 174.600 -0.171 0.000 1.111 139 S CA -0.758 57.339 58.200 -0.171 0.000 0.887 139 S CB 2.465 65.532 63.200 -0.222 0.000 1.095 139 S HN 1.113 nan 8.310 nan 0.000 0.476 140 G N -0.207 108.403 108.800 -0.316 0.000 2.316 140 G HA2 0.375 4.335 3.960 0.000 0.000 0.296 140 G HA3 0.375 4.335 3.960 0.000 0.000 0.296 140 G C -1.125 173.563 174.900 -0.354 0.000 1.399 140 G CA -0.811 44.139 45.100 -0.249 0.000 0.833 140 G HN 0.638 nan 8.290 nan 0.000 0.565 141 W N 1.052 122.291 121.300 -0.102 0.000 3.316 141 W HA 0.319 4.979 4.660 -0.000 0.000 0.327 141 W C 1.336 177.808 176.519 -0.078 0.000 1.232 141 W CA 0.083 57.316 57.345 -0.187 0.000 1.805 141 W CB 0.620 29.792 29.460 -0.480 0.000 1.090 141 W HN 0.837 nan 8.180 nan 0.000 0.654 154 L N 1.503 122.753 121.223 0.044 0.000 2.343 154 L HA 0.495 4.835 4.340 0.000 0.000 0.275 154 L C 0.623 177.348 176.870 -0.242 0.000 1.056 154 L CA -1.157 53.601 54.840 -0.137 0.000 0.804 154 L CB 1.304 43.200 42.059 -0.271 0.000 1.203 154 L HN 0.218 nan 8.230 nan 0.000 0.440 155 L N 2.797 123.691 121.223 -0.548 0.000 2.513 155 L HA 0.056 4.396 4.340 0.000 0.000 0.272 155 L C -0.052 176.496 176.870 -0.536 0.000 1.187 155 L CA 0.637 54.887 54.840 -0.983 0.000 0.895 155 L CB 0.120 41.637 42.059 -0.903 0.000 1.147 155 L HN 0.490 nan 8.230 nan 0.000 0.483 156 Q N 4.148 123.637 119.800 -0.517 0.000 2.235 156 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 156 Q C -0.900 174.857 176.000 -0.405 0.000 0.951 156 Q CA -0.344 55.244 55.803 -0.357 0.000 0.890 156 Q CB 1.891 30.483 28.738 -0.244 0.000 1.279 156 Q HN 0.709 nan 8.270 nan 0.000 0.444 157 c N 1.788 120.058 118.600 -0.550 0.000 2.614 157 c HA 0.791 5.361 4.570 0.000 0.000 0.320 157 c C -0.823 172.821 174.090 -0.743 0.000 1.200 157 c CA -0.587 55.340 56.329 -0.670 0.000 1.700 157 c CB 1.553 43.560 42.510 -0.838 0.000 2.275 157 c HN 0.755 nan 8.230 nan 0.000 0.492 158 L N 2.906 123.914 121.223 -0.358 0.000 2.543 158 L HA 0.509 4.849 4.340 0.000 0.000 0.265 158 L C -1.486 175.417 176.870 0.054 0.000 0.945 158 L CA 0.154 54.936 54.840 -0.097 0.000 0.869 158 L CB 1.717 43.769 42.059 -0.010 0.000 1.294 158 L HN 0.618 nan 8.230 nan 0.000 0.405 159 D N 4.886 125.407 120.400 0.202 0.000 2.274 159 D HA 0.722 5.362 4.640 0.000 0.000 0.239 159 D C -0.615 175.804 176.300 0.197 0.000 1.104 159 D CA 0.123 54.229 54.000 0.177 0.000 0.840 159 D CB 2.006 42.932 40.800 0.210 0.000 1.100 159 D HN 0.744 nan 8.370 nan 0.000 0.477 160 A N 3.669 126.514 122.820 0.042 0.000 2.594 160 A HA 0.693 5.013 4.320 0.000 0.000 0.295 160 A C -2.928 174.521 177.584 -0.226 0.000 1.071 160 A CA -1.237 50.713 52.037 -0.145 0.000 0.685 160 A CB 2.572 21.435 19.000 -0.228 0.000 1.285 160 A HN 0.260 nan 8.150 nan 0.000 0.405 161 P HA 0.539 nan 4.420 nan 0.000 0.285 161 P C -0.821 176.333 177.300 -0.243 0.000 1.269 161 P CA -0.492 62.468 63.100 -0.233 0.000 0.844 161 P CB 1.052 32.636 31.700 -0.194 0.000 1.094 162 L N 2.017 123.136 121.223 -0.174 0.000 2.367 162 L HA 0.257 4.597 4.340 0.000 0.000 0.275 162 L C 0.787 177.583 176.870 -0.125 0.000 1.129 162 L CA -0.402 54.347 54.840 -0.152 0.000 0.839 162 L CB -0.173 41.818 42.059 -0.114 0.000 1.133 162 L HN 0.234 nan 8.230 nan 0.000 0.453 163 L N 4.215 125.372 121.223 -0.110 0.000 2.399 163 L HA 0.446 4.786 4.340 0.000 0.000 0.265 163 L C -2.063 174.778 176.870 -0.049 0.000 1.089 163 L CA -1.993 52.799 54.840 -0.080 0.000 0.802 163 L CB 0.890 42.907 42.059 -0.070 0.000 1.180 163 L HN 0.343 nan 8.230 nan 0.000 0.454 164 P HA 0.015 nan 4.420 nan 0.000 0.268 164 P C -0.112 177.181 177.300 -0.011 0.000 1.205 164 P CA -0.172 62.916 63.100 -0.020 0.000 0.771 164 P CB 0.694 32.386 31.700 -0.013 0.000 0.858 165 Q N 3.543 123.339 119.800 -0.007 0.000 2.135 165 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 165 Q C 1.958 177.965 176.000 0.013 0.000 0.981 165 Q CA 2.324 58.128 55.803 0.002 0.000 0.856 165 Q CB -1.038 27.701 28.738 0.002 0.000 0.902 165 Q HN 0.553 nan 8.270 nan 0.000 0.425 166 A N 0.421 123.247 122.820 0.010 0.000 1.908 166 A HA -0.217 4.103 4.320 0.000 0.000 0.218 166 A C 1.768 179.365 177.584 0.021 0.000 1.181 166 A CA 1.896 53.943 52.037 0.016 0.000 0.627 166 A CB -0.644 18.362 19.000 0.010 0.000 0.818 166 A HN 0.433 nan 8.150 nan 0.000 0.445 167 D N -0.941 119.468 120.400 0.015 0.000 2.149 167 D HA -0.101 4.539 4.640 0.000 0.000 0.201 167 D C 1.975 178.295 176.300 0.034 0.000 0.972 167 D CA 1.165 55.176 54.000 0.018 0.000 0.835 167 D CB -0.597 40.207 40.800 0.007 0.000 0.966 167 D HN 0.454 nan 8.370 nan 0.000 0.476 168 c N 1.265 119.889 118.600 0.040 0.000 2.432 168 c HA -0.123 4.447 4.570 0.000 0.000 0.277 168 c C 2.567 176.733 174.090 0.127 0.000 1.249 168 c CA 0.920 57.294 56.329 0.076 0.000 1.725 168 c CB -0.818 41.708 42.510 0.027 0.000 2.028 168 c HN 0.312 nan 8.230 nan 0.000 0.477 169 E N 0.201 120.453 120.200 0.087 0.000 2.110 169 E HA -0.145 4.205 4.350 0.000 0.000 0.193 169 E C 2.294 178.950 176.600 0.094 0.000 0.988 169 E CA 1.320 57.780 56.400 0.100 0.000 0.804 169 E CB -0.228 29.512 29.700 0.066 0.000 0.745 169 E HN 0.743 nan 8.360 nan 0.000 0.458 170 A N 0.477 123.332 122.820 0.059 0.000 2.015 170 A HA -0.116 4.204 4.320 0.000 0.000 0.219 170 A C 2.228 179.819 177.584 0.011 0.000 1.163 170 A CA 1.296 53.354 52.037 0.035 0.000 0.646 170 A CB -0.114 18.898 19.000 0.021 0.000 0.806 170 A HN 0.088 nan 8.150 nan 0.000 0.448 171 S N -1.954 113.744 115.700 -0.004 0.000 2.425 171 S HA 0.060 4.530 4.470 0.000 0.000 0.225 171 S C -0.070 174.333 174.600 -0.330 0.000 1.024 171 S CA 0.536 58.638 58.200 -0.163 0.000 0.951 171 S CB -0.210 62.877 63.200 -0.189 0.000 0.796 171 S HN 0.616 nan 8.310 nan 0.000 0.498 172 Y N 1.004 121.317 120.300 0.021 0.000 2.562 172 Y HA 0.376 4.926 4.550 0.000 0.000 0.363 172 Y C -2.864 173.104 175.900 0.113 0.000 0.991 172 Y CA -2.875 55.270 58.100 0.075 0.000 1.121 172 Y CB 0.082 38.551 38.460 0.016 0.000 1.159 172 Y HN 0.012 nan 8.280 nan 0.000 0.651 173 P HA -0.040 nan 4.420 nan 0.000 0.255 173 P C 0.995 178.388 177.300 0.154 0.000 1.161 173 P CA 1.763 64.948 63.100 0.141 0.000 0.768 173 P CB 0.297 32.058 31.700 0.102 0.000 0.746 174 G N 3.198 112.073 108.800 0.126 0.000 2.168 174 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 174 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 174 G C 0.899 175.871 174.900 0.121 0.000 0.997 174 G CA 0.082 45.244 45.100 0.104 0.000 0.708 174 G HN 0.489 nan 8.290 nan 0.000 0.520 175 K N -0.660 119.851 120.400 0.185 0.000 2.402 175 K HA 0.337 4.658 4.320 0.000 0.000 0.203 175 K C 0.791 177.520 176.600 0.215 0.000 1.077 175 K CA -0.027 56.380 56.287 0.199 0.000 1.051 175 K CB 0.968 33.668 32.500 0.334 0.000 0.907 175 K HN 0.406 nan 8.250 nan 0.000 0.554 176 I N 2.877 123.554 120.570 0.180 0.000 2.336 176 I HA 0.130 4.300 4.170 0.000 0.000 0.292 176 I C 0.903 177.076 176.117 0.092 0.000 0.991 176 I CA -0.298 61.086 61.300 0.141 0.000 1.227 176 I CB 1.076 39.133 38.000 0.094 0.000 1.366 176 I HN -0.014 nan 8.210 nan 0.000 0.466 177 T N 0.780 115.386 114.554 0.087 0.000 2.937 177 T HA 0.324 4.674 4.350 0.000 0.000 0.283 177 T C 0.722 175.446 174.700 0.041 0.000 1.012 177 T CA -0.661 61.471 62.100 0.054 0.000 0.997 177 T CB 1.714 70.611 68.868 0.047 0.000 1.136 177 T HN 0.475 nan 8.240 nan 0.000 0.551 178 D N 0.534 120.945 120.400 0.019 0.000 2.350 178 D HA -0.048 4.592 4.640 0.000 0.000 0.216 178 D C 0.807 177.107 176.300 0.000 0.000 0.968 178 D CA 0.631 54.632 54.000 0.002 0.000 0.894 178 D CB -0.043 40.746 40.800 -0.018 0.000 0.909 178 D HN 0.457 nan 8.370 nan 0.000 0.520 179 N N 0.066 118.782 118.700 0.027 0.000 2.276 179 N HA 0.115 4.855 4.740 0.000 0.000 0.212 179 N C 0.162 175.747 175.510 0.125 0.000 1.127 179 N CA 0.170 53.261 53.050 0.067 0.000 0.834 179 N CB 0.693 39.251 38.487 0.119 0.000 1.014 179 N HN 0.260 nan 8.380 nan 0.000 0.491 180 M N -0.073 119.579 119.600 0.086 0.000 2.591 180 M HA 0.459 4.939 4.480 0.000 0.000 0.306 180 M C -0.936 175.384 176.300 0.033 0.000 1.190 180 M CA -0.888 54.459 55.300 0.079 0.000 0.889 180 M CB 3.450 36.102 32.600 0.086 0.000 1.728 180 M HN -0.314 nan 8.290 nan 0.000 0.458 181 V N 0.837 120.765 119.914 0.024 0.000 2.888 181 V HA 0.553 4.673 4.120 0.000 0.000 0.309 181 V C -1.497 174.603 176.094 0.009 0.000 1.114 181 V CA -0.492 61.811 62.300 0.004 0.000 0.940 181 V CB 2.150 33.975 31.823 0.003 0.000 1.021 181 V HN 1.062 nan 8.190 nan 0.000 0.426 182 c N 4.804 123.390 118.600 -0.023 0.000 2.365 182 c HA 0.774 5.344 4.570 0.000 0.000 0.351 182 c C 0.002 174.077 174.090 -0.024 0.000 1.240 182 c CA -0.439 55.886 56.329 -0.007 0.000 2.062 182 c CB 0.965 43.459 42.510 -0.027 0.000 2.387 182 c HN 0.692 nan 8.230 nan 0.000 0.537 183 V N 4.132 124.051 119.914 0.008 0.000 2.439 183 V HA 0.312 4.432 4.120 0.000 0.000 0.277 183 V C -0.811 175.209 176.094 -0.124 0.000 1.008 183 V CA -0.242 61.946 62.300 -0.188 0.000 0.846 183 V CB 0.116 31.609 31.823 -0.550 0.000 1.031 183 V HN 0.686 nan 8.190 nan 0.000 0.441 184 F N 3.413 123.379 119.950 0.026 0.000 2.394 184 F HA 0.453 4.980 4.527 0.000 0.000 0.340 184 F C 1.329 177.140 175.800 0.018 0.000 1.105 184 F CA -0.751 57.261 58.000 0.019 0.000 1.124 184 F CB 1.045 40.056 39.000 0.018 0.000 1.145 184 F HN 0.260 nan 8.300 nan 0.000 0.505 185 L N 1.357 122.675 121.223 0.159 0.000 2.362 185 L HA -0.119 4.221 4.340 0.000 0.000 0.219 185 L C 1.277 178.203 176.870 0.093 0.000 1.134 185 L CA 1.076 55.972 54.840 0.093 0.000 0.807 185 L CB -0.432 41.661 42.059 0.056 0.000 0.927 185 L HN 0.647 nan 8.230 nan 0.000 0.447 186 E N 0.063 120.339 120.200 0.126 0.000 2.489 186 E HA 0.223 4.573 4.350 0.000 0.000 0.193 186 E C 0.841 177.483 176.600 0.071 0.000 1.057 186 E CA 0.427 56.873 56.400 0.077 0.000 0.866 186 E CB 0.070 29.802 29.700 0.055 0.000 0.916 186 E HN 0.293 nan 8.360 nan 0.000 0.500 187 G N 1.970 110.841 108.800 0.118 0.000 3.129 187 G HA2 -0.293 3.667 3.960 0.000 0.000 0.686 187 G HA3 -0.293 3.667 3.960 0.000 0.000 0.686 187 G C -0.759 174.174 174.900 0.055 0.000 0.989 187 G CA -0.319 44.843 45.100 0.104 0.000 0.810 187 G HN 0.176 nan 8.290 nan 0.000 0.539 188 K N 0.499 120.922 120.400 0.037 0.000 6.677 188 K HA -0.029 4.291 4.320 0.000 0.000 0.638 188 K C -0.102 176.627 176.600 0.215 0.000 2.505 188 K CA 1.867 58.214 56.287 0.101 0.000 1.869 188 K CB 0.021 32.550 32.500 0.047 0.000 1.896 188 K HN 1.044 nan 8.250 nan 0.000 0.278 189 D N -0.495 120.000 120.400 0.159 0.000 2.755 189 D HA 0.250 4.890 4.640 0.000 0.000 0.277 189 D C -1.220 175.155 176.300 0.125 0.000 1.261 189 D CA -0.017 54.079 54.000 0.160 0.000 0.759 189 D CB 1.270 42.151 40.800 0.134 0.000 1.279 189 D HN 0.344 nan 8.370 nan 0.000 0.420 190 S N -0.439 115.344 115.700 0.138 0.000 2.672 190 S HA 0.785 5.255 4.470 0.000 0.000 0.276 190 S C 0.056 174.706 174.600 0.083 0.000 1.207 190 S CA -0.492 57.776 58.200 0.113 0.000 1.002 190 S CB 1.636 64.930 63.200 0.156 0.000 0.998 190 S HN 0.656 nan 8.310 nan 0.000 0.542 191 c N 0.119 118.771 118.600 0.086 0.000 3.311 191 c HA 0.548 5.118 4.570 0.000 0.000 0.366 191 c C -1.176 172.983 174.090 0.116 0.000 1.694 191 c CA -0.511 55.874 56.329 0.092 0.000 1.244 191 c CB 1.028 43.590 42.510 0.087 0.000 2.038 191 c HN 1.003 nan 8.230 nan 0.000 0.436 192 Q N 0.617 120.491 119.800 0.123 0.000 2.269 192 Q HA 0.413 4.753 4.340 0.000 0.000 0.300 192 Q C 0.892 176.998 176.000 0.177 0.000 1.070 192 Q CA 2.062 57.955 55.803 0.149 0.000 0.957 192 Q CB 0.148 28.968 28.738 0.136 0.000 1.131 192 Q HN 1.406 nan 8.270 nan 0.000 0.377 193 G N 2.555 111.481 108.800 0.211 0.000 2.231 193 G HA2 -0.194 3.766 3.960 0.000 0.000 0.206 193 G HA3 -0.194 3.766 3.960 0.000 0.000 0.206 193 G C 0.423 175.515 174.900 0.321 0.000 0.996 193 G CA 0.091 45.366 45.100 0.290 0.000 0.645 193 G HN 0.610 nan 8.290 nan 0.000 0.498 194 D N 1.072 121.602 120.400 0.216 0.000 2.366 194 D HA 0.368 5.008 4.640 0.000 0.000 0.205 194 D C 1.903 178.290 176.300 0.144 0.000 1.022 194 D CA 1.013 55.122 54.000 0.182 0.000 0.868 194 D CB -0.077 40.803 40.800 0.134 0.000 0.953 194 D HN 0.809 nan 8.370 nan 0.000 0.514 195 S N -0.022 115.762 115.700 0.141 0.000 2.573 195 S HA 0.290 4.760 4.470 0.000 0.000 0.297 195 S C 1.564 176.171 174.600 0.010 0.000 1.280 195 S CA 0.946 59.214 58.200 0.113 0.000 1.061 195 S CB -0.042 63.285 63.200 0.212 0.000 0.812 195 S HN 0.348 nan 8.310 nan 0.000 0.500 196 G N 1.538 110.338 108.800 -0.001 0.000 2.225 196 G HA2 0.004 3.964 3.960 0.000 0.000 0.254 196 G HA3 0.004 3.964 3.960 0.000 0.000 0.254 196 G C 0.929 175.856 174.900 0.045 0.000 0.988 196 G CA 0.539 45.624 45.100 -0.025 0.000 0.625 196 G HN 1.919 nan 8.290 nan 0.000 0.527 197 G N 0.888 109.740 108.800 0.088 0.000 2.634 197 G HA2 0.561 4.521 3.960 0.000 0.000 0.255 197 G HA3 0.561 4.521 3.960 0.000 0.000 0.255 197 G C -1.790 173.188 174.900 0.131 0.000 1.205 197 G CA -0.115 45.054 45.100 0.115 0.000 0.884 197 G HN 0.381 nan 8.290 nan 0.000 0.549 198 P HA 0.342 nan 4.420 nan 0.000 0.286 198 P C -0.886 176.459 177.300 0.075 0.000 1.261 198 P CA -0.445 62.728 63.100 0.122 0.000 0.821 198 P CB 1.996 33.821 31.700 0.208 0.000 1.013 199 V N 3.518 123.434 119.914 0.004 0.000 2.380 199 V HA 0.192 4.312 4.120 0.000 0.000 0.286 199 V C 0.113 176.157 176.094 -0.082 0.000 1.015 199 V CA -0.619 61.625 62.300 -0.093 0.000 0.834 199 V CB 1.791 33.467 31.823 -0.244 0.000 1.009 199 V HN 0.275 nan 8.190 nan 0.000 0.428 200 V N 4.100 123.978 119.914 -0.059 0.000 2.417 200 V HA 0.488 4.608 4.120 0.000 0.000 0.291 200 V C -0.197 175.860 176.094 -0.062 0.000 1.024 200 V CA -0.364 61.886 62.300 -0.084 0.000 0.861 200 V CB 1.704 33.465 31.823 -0.104 0.000 0.985 200 V HN 0.951 nan 8.190 nan 0.000 0.436 201 c N 4.539 123.097 118.600 -0.070 0.000 2.364 201 c HA 0.496 5.066 4.570 0.000 0.000 0.324 201 c C 0.520 174.583 174.090 -0.045 0.000 1.234 201 c CA -1.179 55.118 56.329 -0.054 0.000 1.417 201 c CB 0.471 42.942 42.510 -0.065 0.000 2.101 201 c HN 0.962 nan 8.230 nan 0.000 0.466 202 N N 1.797 120.480 118.700 -0.029 0.000 2.725 202 N HA -0.191 4.549 4.740 0.000 0.000 0.251 202 N C 1.058 176.551 175.510 -0.029 0.000 1.031 202 N CA 1.770 54.806 53.050 -0.023 0.000 0.720 202 N CB -1.153 37.320 38.487 -0.023 0.000 0.930 202 N HN 1.684 nan 8.380 nan 0.000 0.543 203 G N -1.263 107.516 108.800 -0.034 0.000 2.162 203 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 203 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 203 G C 0.005 174.852 174.900 -0.090 0.000 0.976 203 G CA 1.076 46.146 45.100 -0.050 0.000 0.655 203 G HN 0.627 nan 8.290 nan 0.000 0.533 210 Q N 2.340 122.110 119.800 -0.051 0.000 2.392 210 Q HA 0.511 4.851 4.340 0.000 0.000 0.219 210 Q C 0.580 176.576 176.000 -0.005 0.000 0.895 210 Q CA 0.821 56.606 55.803 -0.029 0.000 0.929 210 Q CB 1.813 30.518 28.738 -0.055 0.000 1.077 210 Q HN 0.767 nan 8.270 nan 0.000 0.532 211 G N 0.154 108.946 108.800 -0.013 0.000 2.690 211 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 211 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 211 G C -1.373 173.590 174.900 0.105 0.000 1.403 211 G CA -0.560 44.565 45.100 0.043 0.000 0.864 211 G HN 0.014 nan 8.290 nan 0.000 0.480 212 I N 0.857 121.544 120.570 0.194 0.000 2.466 212 I HA 0.248 4.418 4.170 0.000 0.000 0.289 212 I C 0.029 176.314 176.117 0.280 0.000 1.026 212 I CA -1.062 60.350 61.300 0.187 0.000 1.078 212 I CB 2.313 40.373 38.000 0.100 0.000 1.249 212 I HN 0.142 nan 8.210 nan 0.000 0.429 213 V N 5.199 125.280 119.914 0.279 0.000 2.509 213 V HA -0.038 4.083 4.120 0.000 0.000 0.297 213 V C 0.823 176.932 176.094 0.025 0.000 1.014 213 V CA 0.841 63.198 62.300 0.095 0.000 1.127 213 V CB 0.797 32.701 31.823 0.134 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 4.876 120.502 115.700 -0.124 0.000 3.334 214 S HA 0.362 4.832 4.470 0.000 0.000 0.224 214 S C -0.066 174.654 174.600 0.200 0.000 0.959 214 S CA 0.048 58.351 58.200 0.172 0.000 0.815 214 S CB 0.559 63.896 63.200 0.229 0.000 0.861 214 S HN 0.878 nan 8.310 nan 0.000 0.596 215 W N 0.200 121.365 121.300 -0.226 0.000 2.940 215 W HA 0.663 5.323 4.660 0.000 0.000 0.394 215 W C -0.477 175.896 176.519 -0.245 0.000 1.155 215 W CA -0.461 56.763 57.345 -0.202 0.000 1.165 215 W CB 0.341 29.692 29.460 -0.183 0.000 1.492 215 W HN 0.699 nan 8.180 nan 0.000 0.593 216 G N -0.232 108.640 108.800 0.120 0.000 2.355 216 G HA2 0.436 4.396 3.960 0.000 0.000 0.296 216 G HA3 0.436 4.396 3.960 0.000 0.000 0.296 216 G C -2.442 172.688 174.900 0.383 0.000 1.507 216 G CA -0.932 44.138 45.100 -0.050 0.000 0.823 216 G HN 0.443 nan 8.290 nan 0.000 0.569 220 c N 0.791 119.458 118.600 0.112 0.000 3.359 220 c HA 0.775 5.345 4.570 0.000 0.000 0.194 220 c C -0.405 173.737 174.090 0.087 0.000 1.659 220 c CA -0.350 56.037 56.329 0.096 0.000 1.338 220 c CB -2.173 40.388 42.510 0.086 0.000 2.109 220 c HN 0.590 nan 8.230 nan 0.000 0.518 221 L N 0.107 121.377 121.223 0.079 0.000 3.490 221 L HA 0.215 4.555 4.340 0.000 0.000 0.238 221 L C -2.930 173.972 176.870 0.054 0.000 0.998 221 L CA -0.961 53.917 54.840 0.064 0.000 1.044 221 L CB 1.553 43.656 42.059 0.072 0.000 1.618 221 L HN -0.063 nan 8.230 nan 0.000 0.438 222 P HA 0.150 nan 4.420 nan 0.000 0.268 222 P C -0.055 177.252 177.300 0.012 0.000 1.204 222 P CA 0.541 63.661 63.100 0.033 0.000 0.768 222 P CB 0.491 32.206 31.700 0.025 0.000 0.842 223 D N 1.557 121.959 120.400 0.004 0.000 3.090 223 D HA -0.192 4.448 4.640 0.000 0.000 0.215 223 D C -0.803 175.424 176.300 -0.122 0.000 1.140 223 D CA 1.191 55.167 54.000 -0.040 0.000 0.937 223 D CB -2.068 38.709 40.800 -0.039 0.000 1.108 223 D HN 0.501 nan 8.370 nan 0.000 0.420 224 N N 0.116 118.767 118.700 -0.081 0.000 2.697 224 N HA 0.248 4.988 4.740 0.000 0.000 0.253 224 N C -2.765 172.776 175.510 0.052 0.000 1.604 224 N CA -0.923 52.035 53.050 -0.153 0.000 0.772 224 N CB 1.627 40.058 38.487 -0.093 0.000 1.267 224 N HN 0.069 nan 8.380 nan 0.000 0.510 225 P HA 0.149 nan 4.420 nan 0.000 0.274 225 P C 0.479 177.820 177.300 0.068 0.000 1.246 225 P CA -0.081 63.080 63.100 0.102 0.000 0.795 225 P CB 0.720 32.464 31.700 0.072 0.000 1.006 226 G N 0.089 108.911 108.800 0.036 0.000 2.491 226 G HA2 0.364 4.324 3.960 0.000 0.000 0.242 226 G HA3 0.364 4.324 3.960 0.000 0.000 0.242 226 G C -0.415 174.281 174.900 -0.340 0.000 1.266 226 G CA -0.352 44.645 45.100 -0.171 0.000 0.844 226 G HN 0.346 nan 8.290 nan 0.000 0.571 227 V N 2.020 121.413 119.914 -0.869 0.000 2.483 227 V HA 0.501 4.621 4.120 0.000 0.000 0.295 227 V C -0.833 174.759 176.094 -0.836 0.000 1.035 227 V CA -0.591 61.158 62.300 -0.918 0.000 0.896 227 V CB 0.981 31.698 31.823 -1.843 0.000 0.986 227 V HN 0.625 nan 8.190 nan 0.000 0.447 228 Y N 0.476 120.615 120.300 -0.268 0.000 2.536 228 Y HA 0.496 5.047 4.550 0.000 0.000 0.347 228 Y C 0.684 176.573 175.900 -0.018 0.000 1.000 228 Y CA -0.955 57.085 58.100 -0.101 0.000 1.051 228 Y CB 1.804 40.219 38.460 -0.075 0.000 1.259 228 Y HN 0.525 nan 8.280 nan 0.000 0.468 229 T N 2.229 116.892 114.554 0.183 0.000 2.870 229 T HA 0.085 4.436 4.350 0.000 0.000 0.300 229 T C -0.005 174.805 174.700 0.183 0.000 0.989 229 T CA -0.511 61.689 62.100 0.166 0.000 1.139 229 T CB 0.147 69.074 68.868 0.098 0.000 0.920 229 T HN 0.369 nan 8.240 nan 0.000 0.537 230 K N 3.917 124.439 120.400 0.204 0.000 2.171 230 K HA 0.198 4.518 4.320 0.000 0.000 0.274 230 K C 1.063 177.806 176.600 0.238 0.000 1.110 230 K CA -0.335 56.046 56.287 0.158 0.000 0.952 230 K CB -0.067 32.487 32.500 0.090 0.000 1.309 230 K HN 0.387 nan 8.250 nan 0.000 0.414 231 V N 3.393 123.429 119.914 0.203 0.000 2.469 231 V HA -0.353 3.767 4.120 0.000 0.000 0.251 231 V C 2.315 178.532 176.094 0.204 0.000 1.064 231 V CA 1.909 64.359 62.300 0.251 0.000 1.066 231 V CB -1.055 30.850 31.823 0.136 0.000 0.667 231 V HN 1.005 nan 8.190 nan 0.000 0.461 232 c N 0.278 118.933 118.600 0.091 0.000 2.422 232 c HA -0.060 4.510 4.570 0.000 0.000 0.286 232 c C 2.093 176.171 174.090 -0.020 0.000 1.412 232 c CA 0.586 56.935 56.329 0.033 0.000 1.786 232 c CB -1.693 40.818 42.510 0.003 0.000 1.835 232 c HN 0.575 nan 8.230 nan 0.000 0.533 233 N N -0.309 118.326 118.700 -0.108 0.000 2.398 233 N HA 0.106 4.846 4.740 0.000 0.000 0.188 233 N C 0.369 175.578 175.510 -0.501 0.000 1.122 233 N CA 0.708 53.547 53.050 -0.352 0.000 0.866 233 N CB -0.238 37.909 38.487 -0.566 0.000 0.970 233 N HN 0.766 nan 8.380 nan 0.000 0.462 234 Y N -1.355 119.002 120.300 0.096 0.000 2.588 234 Y HA 0.267 4.817 4.550 0.000 0.000 0.247 234 Y C 1.735 177.760 175.900 0.209 0.000 1.157 234 Y CA -0.292 57.926 58.100 0.198 0.000 1.215 234 Y CB 0.187 38.789 38.460 0.237 0.000 1.245 234 Y HN -0.217 nan 8.280 nan 0.000 0.534 235 V N 0.247 120.284 119.914 0.205 0.000 2.332 235 V HA -0.308 3.812 4.120 0.000 0.000 0.248 235 V C 1.761 177.914 176.094 0.098 0.000 1.055 235 V CA 2.350 64.725 62.300 0.124 0.000 1.038 235 V CB -0.206 31.651 31.823 0.057 0.000 0.651 235 V HN 0.400 nan 8.190 nan 0.000 0.450 236 D N -1.497 118.968 120.400 0.109 0.000 2.117 236 D HA -0.201 4.439 4.640 0.000 0.000 0.198 236 D C 1.772 178.137 176.300 0.108 0.000 0.982 236 D CA 1.380 55.427 54.000 0.079 0.000 0.828 236 D CB -0.234 40.611 40.800 0.074 0.000 0.967 236 D HN 0.675 nan 8.370 nan 0.000 0.464 237 W N 1.904 123.241 121.300 0.062 0.000 2.358 237 W HA -0.089 4.571 4.660 0.000 0.000 0.303 237 W C 2.049 178.571 176.519 0.005 0.000 1.208 237 W CA 0.978 58.363 57.345 0.065 0.000 1.274 237 W CB -0.415 29.166 29.460 0.200 0.000 1.138 237 W HN -0.147 nan 8.180 nan 0.000 0.515 238 I N 0.444 120.977 120.570 -0.061 0.000 2.142 238 I HA -0.371 3.799 4.170 0.000 0.000 0.240 238 I C 2.575 178.431 176.117 -0.435 0.000 1.078 238 I CA 1.807 62.899 61.300 -0.348 0.000 1.343 238 I CB -0.824 37.136 38.000 -0.067 0.000 1.046 238 I HN 0.067 nan 8.210 nan 0.000 0.405 239 Q N 0.417 120.066 119.800 -0.252 0.000 2.084 239 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 239 Q C 1.821 177.652 176.000 -0.281 0.000 0.978 239 Q CA 1.564 57.218 55.803 -0.248 0.000 0.844 239 Q CB -0.139 28.518 28.738 -0.135 0.000 0.898 239 Q HN 0.489 nan 8.270 nan 0.000 0.426 240 D N -0.203 120.047 120.400 -0.250 0.000 2.144 240 D HA -0.099 4.541 4.640 0.000 0.000 0.200 240 D C 1.834 177.941 176.300 -0.322 0.000 0.978 240 D CA 1.322 55.189 54.000 -0.222 0.000 0.833 240 D CB -0.240 40.478 40.800 -0.136 0.000 0.961 240 D HN 0.176 nan 8.370 nan 0.000 0.470 241 T N 1.072 115.305 114.554 -0.536 0.000 2.777 241 T HA -0.033 4.317 4.350 0.000 0.000 0.266 241 T C 2.223 176.576 174.700 -0.578 0.000 1.040 241 T CA 0.453 62.193 62.100 -0.601 0.000 1.141 241 T CB -0.107 68.158 68.868 -1.006 0.000 0.868 241 T HN 0.153 nan 8.240 nan 0.000 0.444 242 I N 1.311 121.416 120.570 -0.776 0.000 2.286 242 I HA -0.154 4.016 4.170 0.000 0.000 0.248 242 I C 2.833 178.719 176.117 -0.384 0.000 1.115 242 I CA 1.005 61.741 61.300 -0.941 0.000 1.392 242 I CB -0.392 36.985 38.000 -1.039 0.000 1.065 242 I HN 0.190 nan 8.210 nan 0.000 0.418 243 A N 0.443 123.095 122.820 -0.280 0.000 2.015 243 A HA 0.038 4.358 4.320 0.000 0.000 0.219 243 A C 2.279 179.815 177.584 -0.080 0.000 1.163 243 A CA 1.515 53.468 52.037 -0.140 0.000 0.646 243 A CB -0.443 18.482 19.000 -0.125 0.000 0.806 243 A HN 0.422 nan 8.150 nan 0.000 0.448 244 A N -1.047 121.715 122.820 -0.097 0.000 2.308 244 A HA 0.281 4.601 4.320 0.000 0.000 0.217 244 A C 0.663 178.256 177.584 0.015 0.000 1.216 244 A CA -0.180 51.833 52.037 -0.041 0.000 0.864 244 A CB -0.025 18.942 19.000 -0.055 0.000 0.902 244 A HN 0.480 nan 8.150 nan 0.000 0.499 245 N N 0.000 118.739 118.700 0.065 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.163 53.050 0.189 0.000 0.885 245 N CB 0.000 38.683 38.487 0.326 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667