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 2ocj_1_C DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.613 174.600 0.021 0.000 1.055 96 S CA 0.000 58.212 58.200 0.021 0.000 1.107 96 S CB 0.000 63.204 63.200 0.007 0.000 0.593 97 V N 2.758 122.680 119.914 0.014 0.000 2.488 97 V HA 0.475 4.595 4.120 0.000 0.000 0.293 97 V C -2.513 173.585 176.094 0.007 0.000 1.027 97 V CA -1.226 61.083 62.300 0.015 0.000 0.862 97 V CB 1.173 33.009 31.823 0.022 0.000 1.008 97 V HN 0.787 nan 8.190 nan 0.000 0.428 98 P HA 0.102 nan 4.420 nan 0.000 0.265 98 P C 0.195 177.499 177.300 0.006 0.000 1.193 98 P CA 0.457 63.555 63.100 -0.004 0.000 0.765 98 P CB 0.482 32.173 31.700 -0.013 0.000 0.823 99 S N 1.846 117.553 115.700 0.012 0.000 2.563 99 S HA -0.015 4.455 4.470 0.000 0.000 0.284 99 S C 0.711 175.332 174.600 0.035 0.000 1.331 99 S CA 0.037 58.254 58.200 0.027 0.000 1.047 99 S CB 0.057 63.276 63.200 0.031 0.000 0.859 99 S HN 0.605 nan 8.310 nan 0.000 0.514 100 Q N 2.042 121.871 119.800 0.047 0.000 2.057 100 Q HA 0.313 4.653 4.340 0.000 0.000 0.216 100 Q C -0.250 175.796 176.000 0.078 0.000 0.788 100 Q CA -0.523 55.312 55.803 0.053 0.000 1.053 100 Q CB 0.009 28.765 28.738 0.030 0.000 1.210 100 Q HN 0.565 nan 8.270 nan 0.000 0.455 101 K N 2.024 122.483 120.400 0.099 0.000 2.368 101 K HA 0.163 4.484 4.320 0.000 0.000 0.282 101 K C -0.547 176.153 176.600 0.166 0.000 1.035 101 K CA 0.041 56.399 56.287 0.118 0.000 0.973 101 K CB 0.818 33.400 32.500 0.135 0.000 0.957 101 K HN 0.006 nan 8.250 nan 0.000 0.474 102 T N 3.346 117.971 114.554 0.119 0.000 2.932 102 T HA 0.030 4.380 4.350 0.000 0.000 0.312 102 T C -0.868 173.922 174.700 0.150 0.000 1.071 102 T CA 0.552 62.727 62.100 0.125 0.000 1.128 102 T CB 0.046 68.948 68.868 0.057 0.000 0.984 102 T HN 0.501 nan 8.240 nan 0.000 0.549 103 Y N 0.809 121.166 120.300 0.095 0.000 2.275 103 Y HA 0.156 4.706 4.550 0.000 0.000 0.319 103 Y C 0.935 176.925 175.900 0.150 0.000 1.204 103 Y CA -0.635 57.525 58.100 0.100 0.000 1.136 103 Y CB 1.346 39.863 38.460 0.095 0.000 1.228 103 Y HN 0.642 nan 8.280 nan 0.000 0.413 104 Q N 3.084 123.029 119.800 0.243 0.000 2.245 104 Q HA 0.186 4.526 4.340 0.000 0.000 0.201 104 Q C 1.322 177.506 176.000 0.306 0.000 0.955 104 Q CA 0.704 56.658 55.803 0.251 0.000 0.870 104 Q CB 0.336 29.147 28.738 0.122 0.000 0.945 104 Q HN 0.973 nan 8.270 nan 0.000 0.461 105 G N 1.006 110.010 108.800 0.340 0.000 2.682 105 G HA2 -0.388 3.572 3.960 0.000 0.000 0.256 105 G HA3 -0.388 3.572 3.960 0.000 0.000 0.256 105 G C 0.476 175.422 174.900 0.077 0.000 1.333 105 G CA 0.188 45.434 45.100 0.243 0.000 0.904 105 G HN 0.281 nan 8.290 nan 0.000 0.569 106 S N -1.562 114.087 115.700 -0.084 0.000 2.419 106 S HA -0.087 4.383 4.470 0.000 0.000 0.235 106 S C 1.754 176.086 174.600 -0.448 0.000 1.019 106 S CA 2.467 60.470 58.200 -0.328 0.000 0.982 106 S CB -0.303 62.560 63.200 -0.563 0.000 0.789 106 S HN 0.630 nan 8.310 nan 0.000 0.490 107 Y N 0.784 121.113 120.300 0.050 0.000 2.485 107 Y HA 0.409 4.960 4.550 0.000 0.000 0.260 107 Y C 1.577 177.539 175.900 0.103 0.000 1.173 107 Y CA -0.426 57.703 58.100 0.047 0.000 1.252 107 Y CB -0.183 38.268 38.460 -0.016 0.000 1.123 107 Y HN 0.255 nan 8.280 nan 0.000 0.524 108 G N 1.260 110.181 108.800 0.201 0.000 2.350 108 G HA2 -0.349 3.611 3.960 0.000 0.000 0.298 108 G HA3 -0.349 3.611 3.960 0.000 0.000 0.298 108 G C -0.226 174.831 174.900 0.261 0.000 1.037 108 G CA -0.177 45.034 45.100 0.185 0.000 1.074 108 G HN 0.313 nan 8.290 nan 0.000 0.511 109 F N 1.647 121.678 119.950 0.135 0.000 2.472 109 F HA 0.650 5.177 4.527 0.000 0.000 0.364 109 F C 0.780 176.654 175.800 0.122 0.000 1.090 109 F CA -0.879 57.199 58.000 0.129 0.000 1.188 109 F CB 0.441 39.510 39.000 0.115 0.000 1.105 109 F HN 0.344 nan 8.300 nan 0.000 0.536 110 R N 5.916 126.187 120.500 -0.383 0.000 2.771 110 R HA 0.615 4.956 4.340 0.000 0.000 0.274 110 R C -1.417 174.604 176.300 -0.464 0.000 0.987 110 R CA -1.155 54.697 56.100 -0.414 0.000 0.908 110 R CB 2.101 32.303 30.300 -0.163 0.000 1.213 110 R HN 0.588 nan 8.270 nan 0.000 0.468 111 L N 0.584 121.559 121.223 -0.412 0.000 2.344 111 L HA 0.755 5.095 4.340 0.000 0.000 0.272 111 L C 0.454 177.052 176.870 -0.453 0.000 1.035 111 L CA -0.628 53.979 54.840 -0.387 0.000 0.807 111 L CB 1.900 43.746 42.059 -0.354 0.000 1.237 111 L HN 0.814 nan 8.230 nan 0.000 0.442 112 G N 1.016 109.456 108.800 -0.599 0.000 2.660 112 G HA2 0.750 4.710 3.960 0.000 0.000 0.294 112 G HA3 0.750 4.710 3.960 0.000 0.000 0.294 112 G C -1.706 172.615 174.900 -0.964 0.000 1.369 112 G CA -0.322 44.433 45.100 -0.575 0.000 0.912 112 G HN 0.280 nan 8.290 nan 0.000 0.479 113 F N -0.674 119.085 119.950 -0.318 0.000 2.613 113 F HA 0.538 5.066 4.527 0.000 0.000 0.314 113 F C 0.239 175.856 175.800 -0.305 0.000 1.075 113 F CA -0.972 56.835 58.000 -0.320 0.000 0.945 113 F CB 1.864 40.537 39.000 -0.545 0.000 1.310 113 F HN 0.215 nan 8.300 nan 0.000 0.467 114 L N 2.629 123.846 121.223 -0.010 0.000 2.426 114 L HA 0.169 4.509 4.340 0.000 0.000 0.271 114 L C 0.137 176.936 176.870 -0.118 0.000 1.169 114 L CA -0.398 54.375 54.840 -0.112 0.000 0.836 114 L CB 0.197 42.271 42.059 0.026 0.000 1.112 114 L HN 0.520 nan 8.230 nan 0.000 0.465 115 H N 2.475 121.629 119.070 0.141 0.000 2.923 115 H HA 0.113 4.669 4.556 0.000 0.000 0.251 115 H C 0.679 176.065 175.328 0.098 0.000 1.741 115 H CA -0.201 55.920 56.048 0.123 0.000 1.387 115 H CB 0.293 30.111 29.762 0.093 0.000 1.740 115 H HN 0.594 nan 8.280 nan 0.000 0.544 116 S N 1.002 116.795 115.700 0.156 0.000 2.489 116 S HA 0.126 4.596 4.470 0.000 0.000 0.228 116 S C 1.466 176.120 174.600 0.091 0.000 0.995 116 S CA 0.390 58.658 58.200 0.114 0.000 0.934 116 S CB 0.303 63.566 63.200 0.105 0.000 0.771 116 S HN 1.001 nan 8.310 nan 0.000 0.522 117 G N 1.305 110.159 108.800 0.090 0.000 2.741 117 G HA2 -0.227 3.733 3.960 0.000 0.000 0.222 117 G HA3 -0.227 3.733 3.960 0.000 0.000 0.222 117 G C 0.186 175.098 174.900 0.020 0.000 1.364 117 G CA 0.011 45.141 45.100 0.049 0.000 0.866 117 G HN 0.699 nan 8.290 nan 0.000 0.555 118 T N -2.397 112.153 114.554 -0.006 0.000 3.339 118 T HA 0.742 5.092 4.350 0.000 0.000 0.292 118 T C 0.838 175.525 174.700 -0.022 0.000 1.012 118 T CA 1.279 63.359 62.100 -0.033 0.000 0.937 118 T CB 0.354 69.176 68.868 -0.077 0.000 1.164 118 T HN 2.222 nan 8.240 nan 0.000 0.509 119 A N 1.711 124.530 122.820 -0.002 0.000 2.483 119 A HA 0.360 4.680 4.320 0.000 0.000 0.238 119 A C 1.607 179.193 177.584 0.002 0.000 1.070 119 A CA -0.226 51.812 52.037 0.001 0.000 0.770 119 A CB 0.239 19.245 19.000 0.011 0.000 1.008 119 A HN 0.517 nan 8.150 nan 0.000 0.497 120 K N 0.768 121.168 120.400 0.001 0.000 2.286 120 K HA -0.181 4.139 4.320 0.000 0.000 0.203 120 K C 1.778 178.386 176.600 0.014 0.000 1.045 120 K CA 1.934 58.224 56.287 0.005 0.000 0.935 120 K CB -0.133 32.370 32.500 0.004 0.000 0.737 120 K HN 0.856 nan 8.250 nan 0.000 0.460 121 S N 0.121 115.831 115.700 0.018 0.000 2.496 121 S HA -0.008 4.462 4.470 0.000 0.000 0.224 121 S C 0.885 175.504 174.600 0.032 0.000 0.996 121 S CA 0.055 58.270 58.200 0.024 0.000 0.927 121 S CB -0.648 62.565 63.200 0.022 0.000 0.774 121 S HN 0.174 nan 8.310 nan 0.000 0.524 122 V N 2.145 122.080 119.914 0.034 0.000 2.673 122 V HA 0.351 4.471 4.120 0.000 0.000 0.303 122 V C 1.240 177.369 176.094 0.059 0.000 1.046 122 V CA 0.402 62.731 62.300 0.047 0.000 1.126 122 V CB 0.225 32.077 31.823 0.048 0.000 0.934 122 V HN 0.497 nan 8.190 nan 0.000 0.487 123 T N 0.144 114.740 114.554 0.071 0.000 3.014 123 T HA 0.212 4.562 4.350 0.000 0.000 0.250 123 T C 0.518 175.285 174.700 0.112 0.000 1.060 123 T CA 0.570 62.721 62.100 0.085 0.000 1.040 123 T CB -0.006 68.909 68.868 0.079 0.000 0.971 123 T HN 1.028 nan 8.240 nan 0.000 0.497 124 C N 1.644 121.016 119.300 0.120 0.000 2.607 124 C HA 0.753 5.213 4.460 0.000 0.000 0.350 124 C C -0.915 174.165 174.990 0.150 0.000 1.101 124 C CA -0.167 58.942 59.018 0.152 0.000 1.282 124 C CB 0.675 28.522 27.740 0.178 0.000 1.825 124 C HN 0.483 nan 8.230 nan 0.000 0.460 125 T N 4.507 119.163 114.554 0.170 0.000 3.032 125 T HA 0.526 4.876 4.350 0.000 0.000 0.312 125 T C -1.708 173.116 174.700 0.207 0.000 1.078 125 T CA -0.192 62.005 62.100 0.161 0.000 1.028 125 T CB 1.074 69.998 68.868 0.094 0.000 1.091 125 T HN 0.736 nan 8.240 nan 0.000 0.457 126 Y N 3.572 123.881 120.300 0.014 0.000 2.323 126 Y HA 0.642 5.192 4.550 0.000 0.000 0.331 126 Y C 0.116 176.004 175.900 -0.020 0.000 1.092 126 Y CA -0.560 57.473 58.100 -0.112 0.000 1.150 126 Y CB 1.536 39.765 38.460 -0.384 0.000 1.200 126 Y HN 0.544 nan 8.280 nan 0.000 0.472 127 S N 8.048 123.326 115.700 -0.703 0.000 2.423 127 S HA 0.367 4.837 4.470 0.000 0.000 0.317 127 S C -2.083 171.987 174.600 -0.884 0.000 1.065 127 S CA -1.699 56.191 58.200 -0.518 0.000 1.111 127 S CB 0.898 64.023 63.200 -0.124 0.000 0.968 127 S HN 0.658 nan 8.310 nan 0.000 0.474 128 P HA -0.056 nan 4.420 nan 0.000 0.215 128 P C 1.406 178.625 177.300 -0.135 0.000 1.157 128 P CA 1.397 64.382 63.100 -0.193 0.000 0.868 128 P CB 0.085 31.810 31.700 0.043 0.000 0.788 129 A N -1.086 121.665 122.820 -0.114 0.000 2.019 129 A HA -0.116 4.204 4.320 0.000 0.000 0.219 129 A C 1.974 179.519 177.584 -0.064 0.000 1.164 129 A CA 1.443 53.442 52.037 -0.065 0.000 0.644 129 A CB -1.389 17.580 19.000 -0.051 0.000 0.805 129 A HN 0.169 nan 8.150 nan 0.000 0.449 130 L N -1.450 119.708 121.223 -0.108 0.000 2.693 130 L HA 0.182 4.522 4.340 0.000 0.000 0.235 130 L C 0.795 177.607 176.870 -0.097 0.000 1.127 130 L CA 0.214 55.012 54.840 -0.070 0.000 0.914 130 L CB -0.250 41.801 42.059 -0.014 0.000 1.193 130 L HN 0.634 nan 8.230 nan 0.000 0.502 131 N N 1.948 120.536 118.700 -0.187 0.000 2.714 131 N HA -0.241 4.499 4.740 0.000 0.000 0.252 131 N C -0.105 175.378 175.510 -0.044 0.000 1.014 131 N CA 0.452 53.467 53.050 -0.058 0.000 0.735 131 N CB -0.272 38.290 38.487 0.124 0.000 0.924 131 N HN 0.362 nan 8.380 nan 0.000 0.540 132 K N 1.219 121.436 120.400 -0.305 0.000 2.468 132 K HA 0.381 4.701 4.320 0.000 0.000 0.252 132 K C -0.738 175.720 176.600 -0.236 0.000 0.932 132 K CA -0.750 55.415 56.287 -0.202 0.000 0.794 132 K CB 1.429 33.774 32.500 -0.259 0.000 1.241 132 K HN 0.263 nan 8.250 nan 0.000 0.428 133 M N 4.771 124.298 119.600 -0.122 0.000 2.209 133 M HA 0.410 4.890 4.480 0.000 0.000 0.355 133 M C -1.699 174.461 176.300 -0.233 0.000 1.171 133 M CA -0.486 54.787 55.300 -0.045 0.000 1.069 133 M CB 0.524 33.163 32.600 0.066 0.000 1.622 133 M HN 0.522 nan 8.290 nan 0.000 0.459 134 F N 4.899 124.831 119.950 -0.030 0.000 2.444 134 F HA 0.606 5.133 4.527 0.000 0.000 0.342 134 F C -0.002 175.797 175.800 -0.002 0.000 1.121 134 F CA -0.535 57.447 58.000 -0.031 0.000 0.997 134 F CB 1.421 40.402 39.000 -0.032 0.000 1.130 134 F HN 0.796 nan 8.300 nan 0.000 0.454 135 C N 0.919 120.288 119.300 0.116 0.000 3.239 135 C HA 0.638 5.098 4.460 0.000 0.000 0.317 135 C C -0.972 174.078 174.990 0.099 0.000 1.310 135 C CA -1.129 57.957 59.018 0.113 0.000 1.371 135 C CB 1.372 29.180 27.740 0.112 0.000 1.714 135 C HN 0.813 nan 8.230 nan 0.000 0.473 136 Q N 0.938 120.806 119.800 0.114 0.000 2.259 136 Q HA 0.431 4.771 4.340 0.000 0.000 0.246 136 Q C -0.243 175.828 176.000 0.119 0.000 0.920 136 Q CA -0.444 55.421 55.803 0.103 0.000 0.895 136 Q CB 1.624 30.418 28.738 0.094 0.000 1.220 136 Q HN 0.779 nan 8.270 nan 0.000 0.439 137 L N 1.787 123.074 121.223 0.106 0.000 2.578 137 L HA -0.060 4.280 4.340 0.000 0.000 0.279 137 L C 0.546 177.491 176.870 0.125 0.000 1.227 137 L CA 0.932 55.840 54.840 0.113 0.000 0.900 137 L CB 0.119 42.233 42.059 0.091 0.000 1.144 137 L HN 1.037 nan 8.230 nan 0.000 0.496 138 A N 2.685 125.590 122.820 0.142 0.000 2.945 138 A HA -0.200 4.120 4.320 0.000 0.000 0.263 138 A C 0.483 178.139 177.584 0.121 0.000 1.293 138 A CA 1.263 53.375 52.037 0.125 0.000 0.944 138 A CB -1.663 17.398 19.000 0.102 0.000 1.093 138 A HN 0.645 nan 8.150 nan 0.000 0.786 139 K N 0.766 121.251 120.400 0.140 0.000 2.098 139 K HA 0.475 4.796 4.320 0.000 0.000 0.261 139 K C 0.345 177.036 176.600 0.152 0.000 0.987 139 K CA -0.081 56.280 56.287 0.123 0.000 0.916 139 K CB 0.594 33.163 32.500 0.115 0.000 1.039 139 K HN 0.335 nan 8.250 nan 0.000 0.455 140 T N 1.424 116.042 114.554 0.107 0.000 2.867 140 T HA 0.030 4.380 4.350 0.000 0.000 0.297 140 T C 0.012 174.832 174.700 0.199 0.000 0.989 140 T CA 0.156 62.324 62.100 0.113 0.000 1.159 140 T CB -0.231 68.623 68.868 -0.023 0.000 0.928 140 T HN 0.419 nan 8.240 nan 0.000 0.538 141 C N 7.373 126.853 119.300 0.299 0.000 2.521 141 C HA 0.360 4.820 4.460 0.000 0.000 0.291 141 C C -2.355 172.863 174.990 0.380 0.000 1.074 141 C CA -1.794 57.442 59.018 0.363 0.000 1.495 141 C CB 0.106 28.151 27.740 0.509 0.000 1.862 141 C HN 0.634 nan 8.230 nan 0.000 0.418 142 P HA 0.223 nan 4.420 nan 0.000 0.271 142 P C -0.568 176.814 177.300 0.137 0.000 1.233 142 P CA 0.348 63.587 63.100 0.232 0.000 0.764 142 P CB 0.638 32.473 31.700 0.225 0.000 0.825 143 V N 5.162 125.101 119.914 0.041 0.000 2.487 143 V HA 0.273 4.393 4.120 0.000 0.000 0.298 143 V C 0.049 176.047 176.094 -0.161 0.000 1.028 143 V CA -0.574 61.688 62.300 -0.063 0.000 0.860 143 V CB 1.689 33.641 31.823 0.214 0.000 0.991 143 V HN 0.437 nan 8.190 nan 0.000 0.427 144 Q N 4.512 124.141 119.800 -0.284 0.000 2.230 144 Q HA 0.693 5.033 4.340 0.000 0.000 0.253 144 Q C -1.220 174.756 176.000 -0.040 0.000 0.919 144 Q CA -0.551 55.163 55.803 -0.148 0.000 0.908 144 Q CB 2.414 31.163 28.738 0.018 0.000 1.245 144 Q HN 0.585 nan 8.270 nan 0.000 0.437 145 L N 2.195 123.412 121.223 -0.010 0.000 2.305 145 L HA 0.495 4.835 4.340 0.000 0.000 0.284 145 L C -1.197 175.733 176.870 0.100 0.000 1.013 145 L CA -0.632 54.324 54.840 0.195 0.000 0.819 145 L CB 0.704 42.975 42.059 0.353 0.000 1.227 145 L HN 0.536 nan 8.230 nan 0.000 0.417 146 W N 3.813 125.136 121.300 0.039 0.000 2.587 146 W HA 0.656 5.317 4.660 0.000 0.000 0.324 146 W C -0.501 176.097 176.519 0.131 0.000 1.040 146 W CA -0.746 56.629 57.345 0.049 0.000 1.222 146 W CB 1.988 31.425 29.460 -0.037 0.000 1.381 146 W HN 0.184 nan 8.180 nan 0.000 0.483 147 V N -0.642 119.471 119.914 0.331 0.000 2.962 147 V HA 0.529 4.649 4.120 0.000 0.000 0.313 147 V C -0.105 176.127 176.094 0.230 0.000 1.099 147 V CA -0.840 61.632 62.300 0.285 0.000 0.971 147 V CB 2.576 34.531 31.823 0.219 0.000 1.028 147 V HN 0.545 nan 8.190 nan 0.000 0.430 148 D N 1.235 121.761 120.400 0.209 0.000 2.333 148 D HA 0.173 4.813 4.640 0.000 0.000 0.208 148 D C 0.478 176.870 176.300 0.154 0.000 0.984 148 D CA 0.874 54.972 54.000 0.163 0.000 0.873 148 D CB 0.758 41.635 40.800 0.129 0.000 0.935 148 D HN 0.639 nan 8.370 nan 0.000 0.521 149 S N -0.620 115.201 115.700 0.202 0.000 2.541 149 S HA 0.328 4.798 4.470 0.000 0.000 0.280 149 S C -0.373 174.341 174.600 0.190 0.000 1.112 149 S CA -0.733 57.599 58.200 0.221 0.000 0.925 149 S CB 2.561 65.939 63.200 0.297 0.000 1.067 149 S HN -0.165 nan 8.310 nan 0.000 0.479 150 T N 4.760 119.376 114.554 0.103 0.000 2.799 150 T HA 0.293 4.643 4.350 0.000 0.000 0.296 150 T C -2.321 172.254 174.700 -0.208 0.000 0.947 150 T CA -0.586 61.514 62.100 0.000 0.000 1.141 150 T CB 0.042 68.938 68.868 0.046 0.000 0.891 150 T HN 0.262 nan 8.240 nan 0.000 0.533 151 P HA 0.232 nan 4.420 nan 0.000 0.271 151 P C -2.319 174.734 177.300 -0.411 0.000 1.218 151 P CA -1.241 61.271 63.100 -0.979 0.000 0.780 151 P CB -0.193 30.803 31.700 -1.174 0.000 0.901 152 P HA 0.037 nan 4.420 nan 0.000 0.269 152 P C -2.185 175.066 177.300 -0.082 0.000 1.211 152 P CA -0.675 62.358 63.100 -0.112 0.000 0.781 152 P CB -0.929 30.735 31.700 -0.060 0.000 0.877 153 P HA 0.001 nan 4.420 nan 0.000 0.270 153 P C 0.726 178.012 177.300 -0.024 0.000 1.223 153 P CA 0.653 63.743 63.100 -0.015 0.000 0.785 153 P CB 0.273 31.965 31.700 -0.013 0.000 0.923 154 G N 0.335 109.126 108.800 -0.015 0.000 2.176 154 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 154 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 154 G C 0.386 175.267 174.900 -0.031 0.000 0.979 154 G CA 0.341 45.427 45.100 -0.022 0.000 0.641 154 G HN 0.697 nan 8.290 nan 0.000 0.530 155 T N 1.926 116.457 114.554 -0.038 0.000 2.903 155 T HA 0.515 4.865 4.350 0.000 0.000 0.314 155 T C 0.690 175.378 174.700 -0.020 0.000 1.078 155 T CA 0.322 62.372 62.100 -0.083 0.000 1.114 155 T CB 0.614 69.351 68.868 -0.218 0.000 0.987 155 T HN 0.517 nan 8.240 nan 0.000 0.548 156 R N 0.791 121.257 120.500 -0.057 0.000 2.837 156 R HA 0.690 5.030 4.340 0.000 0.000 0.271 156 R C -1.605 174.667 176.300 -0.046 0.000 0.993 156 R CA -0.965 55.119 56.100 -0.027 0.000 0.931 156 R CB 1.833 32.111 30.300 -0.036 0.000 1.206 156 R HN 0.330 nan 8.270 nan 0.000 0.474 157 V N 1.959 121.870 119.914 -0.004 0.000 2.444 157 V HA 0.459 4.579 4.120 0.000 0.000 0.294 157 V C -0.078 176.043 176.094 0.045 0.000 1.022 157 V CA -0.810 61.499 62.300 0.015 0.000 0.850 157 V CB 1.570 33.444 31.823 0.085 0.000 0.992 157 V HN 0.623 nan 8.190 nan 0.000 0.426 158 R N 3.200 123.725 120.500 0.042 0.000 2.664 158 R HA 0.865 5.206 4.340 0.000 0.000 0.286 158 R C -0.698 175.646 176.300 0.073 0.000 0.967 158 R CA -0.378 55.750 56.100 0.047 0.000 0.933 158 R CB 1.916 32.222 30.300 0.010 0.000 1.146 158 R HN 0.822 nan 8.270 nan 0.000 0.468 159 A N 4.655 127.504 122.820 0.048 0.000 2.371 159 A HA 0.651 4.971 4.320 0.000 0.000 0.311 159 A C -1.130 176.414 177.584 -0.067 0.000 1.068 159 A CA -0.787 51.223 52.037 -0.045 0.000 0.744 159 A CB 1.671 20.537 19.000 -0.224 0.000 1.239 159 A HN 0.798 nan 8.150 nan 0.000 0.435 160 M N 2.219 121.760 119.600 -0.097 0.000 2.421 160 M HA 0.680 5.160 4.480 0.000 0.000 0.287 160 M C -1.213 175.010 176.300 -0.129 0.000 1.183 160 M CA -0.502 54.744 55.300 -0.090 0.000 0.916 160 M CB 2.030 34.593 32.600 -0.061 0.000 1.701 160 M HN 1.003 nan 8.290 nan 0.000 0.470 161 A N 4.633 127.373 122.820 -0.133 0.000 2.312 161 A HA 0.897 5.217 4.320 0.000 0.000 0.326 161 A C -0.956 176.506 177.584 -0.205 0.000 1.172 161 A CA -0.719 51.218 52.037 -0.167 0.000 0.821 161 A CB 0.610 19.523 19.000 -0.145 0.000 1.166 161 A HN 0.938 nan 8.150 nan 0.000 0.493 162 I N -1.863 118.576 120.570 -0.219 0.000 2.752 162 I HA 0.506 4.676 4.170 0.000 0.000 0.295 162 I C -1.312 174.689 176.117 -0.193 0.000 1.219 162 I CA -0.966 60.216 61.300 -0.197 0.000 1.030 162 I CB 1.559 39.508 38.000 -0.085 0.000 1.259 162 I HN 0.611 nan 8.210 nan 0.000 0.423 163 Y N 3.626 123.916 120.300 -0.017 0.000 2.610 163 Y HA 0.074 4.624 4.550 0.000 0.000 0.332 163 Y C 1.615 177.519 175.900 0.005 0.000 1.201 163 Y CA 0.204 58.304 58.100 -0.000 0.000 1.465 163 Y CB 1.010 39.495 38.460 0.041 0.000 1.283 163 Y HN 0.687 nan 8.280 nan 0.000 0.563 164 K N 2.099 122.599 120.400 0.167 0.000 2.062 164 K HA -0.118 4.203 4.320 0.000 0.000 0.205 164 K C -0.080 176.576 176.600 0.093 0.000 1.051 164 K CA 0.835 57.175 56.287 0.088 0.000 0.941 164 K CB 0.111 32.641 32.500 0.049 0.000 0.719 164 K HN 0.712 nan 8.250 nan 0.000 0.440 165 Q N 1.016 120.891 119.800 0.126 0.000 2.311 165 Q HA -0.016 4.325 4.340 0.000 0.000 0.272 165 Q C 1.054 177.080 176.000 0.044 0.000 1.012 165 Q CA 0.044 55.895 55.803 0.080 0.000 0.891 165 Q CB 1.384 30.191 28.738 0.115 0.000 1.201 165 Q HN 0.334 nan 8.270 nan 0.000 0.391 166 S N 2.136 117.836 115.700 -0.001 0.000 2.419 166 S HA -0.244 4.226 4.470 0.000 0.000 0.235 166 S C 1.513 176.072 174.600 -0.070 0.000 1.019 166 S CA 1.359 59.548 58.200 -0.019 0.000 0.982 166 S CB -0.070 63.117 63.200 -0.022 0.000 0.789 166 S HN 0.765 nan 8.310 nan 0.000 0.490 167 Q N 0.878 120.573 119.800 -0.175 0.000 2.435 167 Q HA -0.010 4.330 4.340 0.000 0.000 0.207 167 Q C 0.448 176.203 176.000 -0.407 0.000 0.956 167 Q CA 1.297 56.910 55.803 -0.316 0.000 0.917 167 Q CB -0.711 27.757 28.738 -0.450 0.000 0.997 167 Q HN 0.892 nan 8.270 nan 0.000 0.497 168 H N -0.843 118.200 119.070 -0.046 0.000 2.923 168 H HA 0.331 4.887 4.556 0.000 0.000 0.268 168 H C 1.521 176.880 175.328 0.051 0.000 1.148 168 H CA -0.122 55.873 56.048 -0.088 0.000 1.146 168 H CB 0.611 30.189 29.762 -0.306 0.000 1.607 168 H HN 0.050 nan 8.280 nan 0.000 0.566 169 M N 1.029 120.716 119.600 0.146 0.000 2.202 169 M HA -0.147 4.333 4.480 0.000 0.000 0.262 169 M C 1.899 178.277 176.300 0.129 0.000 1.063 169 M CA 1.843 57.232 55.300 0.148 0.000 1.097 169 M CB 0.121 32.767 32.600 0.077 0.000 1.382 169 M HN 0.375 nan 8.290 nan 0.000 0.413 170 T N -2.780 111.834 114.554 0.100 0.000 3.088 170 T HA 0.033 4.384 4.350 0.000 0.000 0.259 170 T C 0.654 175.417 174.700 0.106 0.000 1.122 170 T CA -0.051 62.098 62.100 0.082 0.000 1.095 170 T CB -0.245 68.656 68.868 0.055 0.000 0.930 170 T HN 0.470 nan 8.240 nan 0.000 0.508 171 E N 1.553 121.847 120.200 0.156 0.000 2.316 171 E HA 0.315 4.665 4.350 0.000 0.000 0.275 171 E C -0.683 176.042 176.600 0.207 0.000 1.029 171 E CA -0.529 55.973 56.400 0.170 0.000 0.871 171 E CB 0.999 30.794 29.700 0.158 0.000 1.022 171 E HN 0.106 nan 8.360 nan 0.000 0.418 172 V N 4.798 124.772 119.914 0.101 0.000 2.585 172 V HA -0.014 4.106 4.120 0.000 0.000 0.296 172 V C 0.184 176.267 176.094 -0.019 0.000 1.035 172 V CA -0.250 62.043 62.300 -0.011 0.000 1.084 172 V CB 1.207 32.974 31.823 -0.093 0.000 0.953 172 V HN 0.463 nan 8.190 nan 0.000 0.483 173 V N 7.579 127.377 119.914 -0.194 0.000 2.432 173 V HA 0.488 4.608 4.120 0.000 0.000 0.271 173 V C 0.395 176.396 176.094 -0.155 0.000 1.046 173 V CA -0.163 61.964 62.300 -0.287 0.000 0.945 173 V CB 0.589 32.112 31.823 -0.500 0.000 0.992 173 V HN 1.069 nan 8.190 nan 0.000 0.471 174 R N 3.908 124.393 120.500 -0.025 0.000 2.781 174 R HA 0.691 5.031 4.340 0.000 0.000 0.269 174 R C -0.837 175.518 176.300 0.091 0.000 1.025 174 R CA -1.227 54.923 56.100 0.084 0.000 0.914 174 R CB 1.759 32.138 30.300 0.131 0.000 1.236 174 R HN 0.430 nan 8.270 nan 0.000 0.465 175 R N 0.250 120.819 120.500 0.115 0.000 2.679 175 R HA 0.229 4.569 4.340 0.000 0.000 0.269 175 R C 0.334 176.699 176.300 0.108 0.000 1.076 175 R CA -0.257 55.899 56.100 0.093 0.000 1.160 175 R CB 0.372 30.731 30.300 0.097 0.000 1.054 175 R HN 0.789 nan 8.270 nan 0.000 0.507 176 C N 0.589 119.962 119.300 0.122 0.000 2.580 176 C HA 0.301 4.762 4.460 0.000 0.000 0.371 176 C C -1.197 173.882 174.990 0.148 0.000 1.308 176 C CA -1.715 57.385 59.018 0.137 0.000 2.428 176 C CB 0.762 28.599 27.740 0.162 0.000 2.529 176 C HN 0.595 nan 8.230 nan 0.000 0.657 177 P HA -0.217 nan 4.420 nan 0.000 0.216 177 P C 1.517 178.894 177.300 0.128 0.000 1.157 177 P CA 2.378 65.542 63.100 0.107 0.000 0.880 177 P CB -0.309 31.445 31.700 0.089 0.000 0.791 178 H N -0.928 118.178 119.070 0.061 0.000 2.265 178 H HA -0.197 4.360 4.556 0.000 0.000 0.295 178 H C 1.861 177.170 175.328 -0.032 0.000 1.084 178 H CA 2.130 58.183 56.048 0.008 0.000 1.261 178 H CB -1.047 28.718 29.762 0.006 0.000 1.360 178 H HN 0.226 nan 8.280 nan 0.000 0.487 179 H N -0.398 118.560 119.070 -0.188 0.000 2.462 179 H HA 0.001 4.557 4.556 0.000 0.000 0.292 179 H C 2.330 177.589 175.328 -0.115 0.000 1.049 179 H CA 1.136 57.046 56.048 -0.229 0.000 1.334 179 H CB 0.058 29.767 29.762 -0.089 0.000 1.404 179 H HN 0.567 nan 8.280 nan 0.000 0.544 180 E N 0.947 121.181 120.200 0.058 0.000 2.077 180 E HA -0.172 4.178 4.350 0.000 0.000 0.193 180 E C 1.797 178.391 176.600 -0.010 0.000 0.989 180 E CA 0.763 57.184 56.400 0.035 0.000 0.800 180 E CB 0.107 29.837 29.700 0.051 0.000 0.746 180 E HN 0.336 nan 8.360 nan 0.000 0.452 181 R N -0.450 120.034 120.500 -0.028 0.000 2.310 181 R HA 0.108 4.448 4.340 0.000 0.000 0.202 181 R C -0.002 176.254 176.300 -0.073 0.000 0.933 181 R CA -0.363 55.715 56.100 -0.036 0.000 1.054 181 R CB 0.032 30.327 30.300 -0.008 0.000 0.985 181 R HN 0.142 nan 8.270 nan 0.000 0.489 182 C N 1.145 120.363 119.300 -0.137 0.000 2.632 182 C HA 0.138 4.598 4.460 0.000 0.000 0.415 182 C C 0.722 175.660 174.990 -0.087 0.000 1.332 182 C CA -0.097 58.820 59.018 -0.168 0.000 1.874 182 C CB 0.646 28.205 27.740 -0.303 0.000 2.596 182 C HN 0.313 nan 8.230 nan 0.000 0.590 183 S N 3.057 118.718 115.700 -0.065 0.000 2.701 183 S HA 0.140 4.610 4.470 0.000 0.000 0.317 183 S C 0.431 175.010 174.600 -0.034 0.000 1.149 183 S CA -0.083 58.091 58.200 -0.043 0.000 1.052 183 S CB -0.258 62.923 63.200 -0.032 0.000 1.257 183 S HN 0.909 nan 8.310 nan 0.000 0.532 184 D N -0.157 120.224 120.400 -0.030 0.000 2.562 184 D HA 0.072 4.712 4.640 0.000 0.000 0.246 184 D C 0.296 176.583 176.300 -0.022 0.000 1.347 184 D CA -0.327 53.664 54.000 -0.015 0.000 0.800 184 D CB -0.142 40.661 40.800 0.005 0.000 1.111 184 D HN 0.314 nan 8.370 nan 0.000 0.508 185 S N 1.053 116.729 115.700 -0.039 0.000 2.533 185 S HA 0.094 4.565 4.470 0.000 0.000 0.282 185 S C 0.867 175.438 174.600 -0.048 0.000 1.304 185 S CA -0.110 58.054 58.200 -0.060 0.000 1.063 185 S CB 0.561 63.716 63.200 -0.076 0.000 0.881 185 S HN 0.292 nan 8.310 nan 0.000 0.493 186 D N 3.159 123.528 120.400 -0.052 0.000 2.340 186 D HA 0.148 4.788 4.640 0.000 0.000 0.220 186 D C 1.251 177.530 176.300 -0.036 0.000 1.039 186 D CA 0.670 54.652 54.000 -0.030 0.000 0.866 186 D CB -0.595 40.200 40.800 -0.009 0.000 0.913 186 D HN 0.886 nan 8.370 nan 0.000 0.523 187 G N 0.074 108.838 108.800 -0.060 0.000 2.157 187 G HA2 -0.274 3.687 3.960 0.000 0.000 0.248 187 G HA3 -0.274 3.687 3.960 0.000 0.000 0.248 187 G C 0.705 175.567 174.900 -0.063 0.000 0.979 187 G CA 0.502 45.568 45.100 -0.056 0.000 0.650 187 G HN 0.439 nan 8.290 nan 0.000 0.529 188 L N -0.867 120.301 121.223 -0.091 0.000 2.713 188 L HA 0.598 4.938 4.340 0.000 0.000 0.223 188 L C 1.636 178.301 176.870 -0.341 0.000 1.040 188 L CA 0.491 55.285 54.840 -0.076 0.000 0.894 188 L CB -0.028 42.080 42.059 0.082 0.000 1.361 188 L HN 0.358 nan 8.230 nan 0.000 0.490 189 A N 1.399 123.889 122.820 -0.550 0.000 2.366 189 A HA 0.522 4.842 4.320 0.000 0.000 0.272 189 A C -2.370 174.780 177.584 -0.723 0.000 1.135 189 A CA -1.033 50.324 52.037 -1.134 0.000 0.804 189 A CB -0.399 18.135 19.000 -0.777 0.000 1.064 189 A HN -0.083 nan 8.150 nan 0.000 0.499 190 P HA 0.121 nan 4.420 nan 0.000 0.268 190 P C -1.759 175.343 177.300 -0.330 0.000 1.205 190 P CA -1.074 61.703 63.100 -0.538 0.000 0.771 190 P CB 0.391 31.657 31.700 -0.723 0.000 0.858 191 P HA -0.173 nan 4.420 nan 0.000 0.223 191 P C 0.792 178.075 177.300 -0.028 0.000 1.144 191 P CA 1.574 64.618 63.100 -0.093 0.000 0.783 191 P CB 0.226 31.887 31.700 -0.065 0.000 0.771 192 Q N -1.665 118.127 119.800 -0.013 0.000 2.402 192 Q HA 0.015 4.356 4.340 0.000 0.000 0.206 192 Q C 0.717 176.801 176.000 0.141 0.000 0.919 192 Q CA 0.043 55.891 55.803 0.073 0.000 0.923 192 Q CB -0.110 28.685 28.738 0.096 0.000 1.048 192 Q HN 0.578 nan 8.270 nan 0.000 0.515 193 H N 0.842 119.831 119.070 -0.136 0.000 2.929 193 H HA -0.038 4.518 4.556 0.000 0.000 0.317 193 H C 0.958 176.307 175.328 0.035 0.000 1.031 193 H CA -0.506 55.521 56.048 -0.034 0.000 1.466 193 H CB 1.417 31.135 29.762 -0.074 0.000 1.482 193 H HN 0.098 nan 8.280 nan 0.000 0.561 194 L N 5.133 126.447 121.223 0.151 0.000 2.044 194 L HA 0.057 4.398 4.340 0.000 0.000 0.205 194 L C 0.504 177.399 176.870 0.041 0.000 1.075 194 L CA 1.556 56.449 54.840 0.088 0.000 0.747 194 L CB 0.170 42.267 42.059 0.064 0.000 0.903 194 L HN 0.471 nan 8.230 nan 0.000 0.435 195 I N 0.887 121.467 120.570 0.017 0.000 2.336 195 I HA 0.317 4.487 4.170 0.000 0.000 0.292 195 I C -0.011 176.196 176.117 0.150 0.000 0.991 195 I CA -0.402 60.836 61.300 -0.104 0.000 1.227 195 I CB 1.039 38.896 38.000 -0.237 0.000 1.366 195 I HN 0.125 nan 8.210 nan 0.000 0.466 196 R N 4.187 124.773 120.500 0.144 0.000 2.912 196 R HA 0.813 5.153 4.340 0.000 0.000 0.262 196 R C -1.367 175.082 176.300 0.248 0.000 1.057 196 R CA -1.031 55.256 56.100 0.311 0.000 0.981 196 R CB 2.654 33.087 30.300 0.223 0.000 1.201 196 R HN 0.292 nan 8.270 nan 0.000 0.484 197 V N 1.479 121.511 119.914 0.197 0.000 2.540 197 V HA 0.238 4.358 4.120 0.000 0.000 0.302 197 V C -0.306 175.820 176.094 0.052 0.000 1.035 197 V CA -0.673 61.649 62.300 0.036 0.000 0.873 197 V CB 1.664 33.433 31.823 -0.090 0.000 0.992 197 V HN 0.817 nan 8.190 nan 0.000 0.428 198 E N 3.063 123.282 120.200 0.033 0.000 2.212 198 E HA 0.643 4.993 4.350 0.000 0.000 0.270 198 E C 0.570 177.189 176.600 0.032 0.000 0.956 198 E CA -0.206 56.221 56.400 0.044 0.000 0.825 198 E CB 1.808 31.538 29.700 0.050 0.000 1.167 198 E HN 1.048 nan 8.360 nan 0.000 0.400 199 G N 2.404 111.217 108.800 0.022 0.000 2.221 199 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 199 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 199 G C -0.421 174.476 174.900 -0.004 0.000 1.041 199 G CA 0.386 45.495 45.100 0.015 0.000 0.807 199 G HN 0.618 nan 8.290 nan 0.000 0.502 200 N N -0.500 118.193 118.700 -0.012 0.000 2.621 200 N HA 0.316 5.056 4.740 0.000 0.000 0.271 200 N C 1.102 176.600 175.510 -0.020 0.000 1.181 200 N CA -0.712 52.318 53.050 -0.033 0.000 0.805 200 N CB 0.892 39.340 38.487 -0.065 0.000 1.351 200 N HN -0.056 nan 8.380 nan 0.000 0.539 201 L N 2.389 123.602 121.223 -0.017 0.000 2.450 201 L HA 0.053 4.394 4.340 0.000 0.000 0.224 201 L C 1.798 178.661 176.870 -0.012 0.000 1.149 201 L CA 1.156 55.992 54.840 -0.008 0.000 0.816 201 L CB -0.100 41.953 42.059 -0.010 0.000 0.932 201 L HN 0.357 nan 8.230 nan 0.000 0.449 202 R N -1.241 119.242 120.500 -0.029 0.000 2.388 202 R HA 0.199 4.540 4.340 0.000 0.000 0.247 202 R C 0.252 176.523 176.300 -0.049 0.000 0.931 202 R CA -0.252 55.827 56.100 -0.035 0.000 1.082 202 R CB 0.308 30.582 30.300 -0.044 0.000 1.135 202 R HN 0.085 nan 8.270 nan 0.000 0.525 203 V N 1.696 121.579 119.914 -0.052 0.000 2.763 203 V HA -0.021 4.099 4.120 0.000 0.000 0.306 203 V C -0.033 175.988 176.094 -0.121 0.000 1.059 203 V CA 0.383 62.614 62.300 -0.114 0.000 1.138 203 V CB 1.149 32.909 31.823 -0.105 0.000 0.940 203 V HN 0.293 nan 8.190 nan 0.000 0.489 204 E N 4.798 124.862 120.200 -0.228 0.000 2.234 204 E HA 0.432 4.782 4.350 0.000 0.000 0.266 204 E C -1.978 174.446 176.600 -0.293 0.000 0.877 204 E CA -0.690 55.621 56.400 -0.148 0.000 0.758 204 E CB 1.628 31.283 29.700 -0.075 0.000 1.170 204 E HN 0.722 nan 8.360 nan 0.000 0.415 205 Y N 2.705 123.006 120.300 0.003 0.000 2.409 205 Y HA 0.494 5.044 4.550 0.000 0.000 0.339 205 Y C -0.441 175.498 175.900 0.065 0.000 1.033 205 Y CA -0.891 57.223 58.100 0.024 0.000 1.094 205 Y CB 1.754 40.130 38.460 -0.139 0.000 1.210 205 Y HN 0.451 nan 8.280 nan 0.000 0.456 206 L N 3.298 124.711 121.223 0.316 0.000 2.385 206 L HA 0.600 4.940 4.340 0.000 0.000 0.273 206 L C -1.610 175.448 176.870 0.314 0.000 0.990 206 L CA -0.480 54.501 54.840 0.235 0.000 0.821 206 L CB 1.668 43.805 42.059 0.130 0.000 1.279 206 L HN 0.498 nan 8.230 nan 0.000 0.412 207 D N 3.392 123.941 120.400 0.248 0.000 2.414 207 D HA 0.206 4.846 4.640 0.000 0.000 0.232 207 D C -0.940 175.459 176.300 0.164 0.000 1.070 207 D CA -0.056 54.116 54.000 0.287 0.000 0.839 207 D CB 1.451 42.411 40.800 0.266 0.000 1.079 207 D HN 0.514 nan 8.370 nan 0.000 0.521 208 D N 1.800 122.266 120.400 0.111 0.000 2.401 208 D HA -0.030 4.610 4.640 0.000 0.000 0.254 208 D C 1.516 177.731 176.300 -0.141 0.000 1.192 208 D CA -0.082 53.905 54.000 -0.021 0.000 0.885 208 D CB 0.933 41.694 40.800 -0.066 0.000 1.147 208 D HN 0.447 nan 8.370 nan 0.000 0.478 209 R N 3.148 123.566 120.500 -0.136 0.000 2.152 209 R HA -0.157 4.184 4.340 0.000 0.000 0.232 209 R C 0.707 176.699 176.300 -0.513 0.000 1.117 209 R CA 1.409 57.391 56.100 -0.196 0.000 0.981 209 R CB -0.223 30.029 30.300 -0.081 0.000 0.870 209 R HN 0.375 nan 8.270 nan 0.000 0.451 210 N N -0.235 118.167 118.700 -0.497 0.000 2.463 210 N HA -0.042 4.698 4.740 0.000 0.000 0.183 210 N C 1.218 176.329 175.510 -0.665 0.000 1.064 210 N CA 0.953 53.680 53.050 -0.538 0.000 0.879 210 N CB 0.623 38.965 38.487 -0.242 0.000 1.148 210 N HN 0.355 nan 8.380 nan 0.000 0.451 211 T N -2.639 111.620 114.554 -0.493 0.000 3.015 211 T HA 0.145 4.496 4.350 0.000 0.000 0.250 211 T C 0.330 174.958 174.700 -0.121 0.000 1.057 211 T CA -0.054 61.899 62.100 -0.246 0.000 1.066 211 T CB -0.220 68.586 68.868 -0.104 0.000 0.959 211 T HN 0.134 nan 8.240 nan 0.000 0.488 212 F N -0.166 119.788 119.950 0.007 0.000 2.914 212 F HA -0.125 4.402 4.527 0.000 0.000 0.304 212 F C 0.534 176.290 175.800 -0.073 0.000 0.712 212 F CA -0.332 57.674 58.000 0.009 0.000 1.211 212 F CB -2.214 36.788 39.000 0.004 0.000 1.515 212 F HN 0.176 nan 8.300 nan 0.000 0.350 213 R N 0.787 121.297 120.500 0.017 0.000 2.539 213 R HA 0.441 4.781 4.340 0.000 0.000 0.275 213 R C 0.103 176.384 176.300 -0.031 0.000 1.077 213 R CA -0.138 55.900 56.100 -0.103 0.000 1.097 213 R CB 0.334 30.594 30.300 -0.067 0.000 1.018 213 R HN 0.071 nan 8.270 nan 0.000 0.483 214 H N -0.190 118.793 119.070 -0.146 0.000 2.472 214 H HA 0.556 5.113 4.556 0.000 0.000 0.335 214 H C -0.205 175.004 175.328 -0.198 0.000 1.136 214 H CA -0.742 55.105 56.048 -0.336 0.000 1.264 214 H CB 1.643 30.862 29.762 -0.906 0.000 1.486 214 H HN 0.674 nan 8.280 nan 0.000 0.517 215 S N 0.639 116.383 115.700 0.073 0.000 2.547 215 S HA 0.507 4.977 4.470 0.000 0.000 0.270 215 S C -1.183 173.506 174.600 0.148 0.000 1.150 215 S CA -0.886 57.361 58.200 0.079 0.000 0.850 215 S CB 1.827 65.051 63.200 0.040 0.000 1.118 215 S HN 0.452 nan 8.310 nan 0.000 0.461 216 V N 1.621 121.566 119.914 0.051 0.000 2.656 216 V HA 0.913 5.033 4.120 0.000 0.000 0.307 216 V C -0.946 175.095 176.094 -0.088 0.000 1.051 216 V CA -0.393 61.830 62.300 -0.129 0.000 0.893 216 V CB 1.436 33.151 31.823 -0.180 0.000 0.999 216 V HN 1.286 nan 8.190 nan 0.000 0.426 217 V N 7.239 127.058 119.914 -0.158 0.000 2.962 217 V HA 0.932 5.052 4.120 0.000 0.000 0.313 217 V C -0.958 175.073 176.094 -0.106 0.000 1.099 217 V CA 0.254 62.508 62.300 -0.078 0.000 0.971 217 V CB 2.342 34.136 31.823 -0.049 0.000 1.028 217 V HN 1.471 nan 8.190 nan 0.000 0.430 218 V N 2.756 122.632 119.914 -0.063 0.000 3.114 218 V HA 0.796 4.916 4.120 0.000 0.000 0.308 218 V C -2.994 173.071 176.094 -0.049 0.000 1.168 218 V CA -2.611 59.644 62.300 -0.075 0.000 1.015 218 V CB 1.798 33.561 31.823 -0.100 0.000 1.050 218 V HN 0.748 nan 8.190 nan 0.000 0.433 219 P HA 0.206 nan 4.420 nan 0.000 0.271 219 P C -1.379 175.897 177.300 -0.042 0.000 1.216 219 P CA 0.233 63.309 63.100 -0.039 0.000 0.776 219 P CB 0.036 31.703 31.700 -0.056 0.000 0.881 220 Y N 3.066 123.301 120.300 -0.109 0.000 2.359 220 Y HA 0.206 4.757 4.550 0.000 0.000 0.334 220 Y C 0.035 175.866 175.900 -0.115 0.000 1.058 220 Y CA 0.148 58.175 58.100 -0.122 0.000 1.244 220 Y CB 0.498 38.866 38.460 -0.153 0.000 1.187 220 Y HN 0.288 nan 8.280 nan 0.000 0.510 221 E N 8.429 128.104 120.200 -0.875 0.000 2.176 221 E HA 0.321 4.672 4.350 0.000 0.000 0.267 221 E C -2.605 173.464 176.600 -0.885 0.000 0.893 221 E CA -2.355 53.652 56.400 -0.656 0.000 0.761 221 E CB 1.517 30.996 29.700 -0.370 0.000 1.133 221 E HN 0.554 nan 8.360 nan 0.000 0.409 222 P HA 0.089 nan 4.420 nan 0.000 0.268 222 P C -2.391 174.749 177.300 -0.267 0.000 1.208 222 P CA -0.823 62.097 63.100 -0.300 0.000 0.777 222 P CB -0.199 31.447 31.700 -0.090 0.000 0.875 223 P HA -0.004 nan 4.420 nan 0.000 0.267 223 P C -0.012 177.195 177.300 -0.154 0.000 1.201 223 P CA 0.395 63.373 63.100 -0.203 0.000 0.775 223 P CB 0.361 31.940 31.700 -0.201 0.000 0.854 224 E N 0.242 120.354 120.200 -0.146 0.000 2.392 224 E HA 0.111 4.461 4.350 0.000 0.000 0.256 224 E C -0.045 176.504 176.600 -0.085 0.000 1.145 224 E CA -0.575 55.761 56.400 -0.107 0.000 0.929 224 E CB 0.650 30.292 29.700 -0.096 0.000 0.998 224 E HN 0.320 nan 8.360 nan 0.000 0.442 225 V N -0.081 119.795 119.914 -0.063 0.000 2.493 225 V HA 0.339 4.459 4.120 0.000 0.000 0.292 225 V C 0.929 176.997 176.094 -0.044 0.000 1.016 225 V CA 0.989 63.261 62.300 -0.047 0.000 1.097 225 V CB -0.125 31.677 31.823 -0.035 0.000 0.947 225 V HN 0.946 nan 8.190 nan 0.000 0.479 226 G N 3.131 111.907 108.800 -0.040 0.000 2.213 226 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 226 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 226 G C 0.461 175.334 174.900 -0.046 0.000 0.992 226 G CA 0.277 45.358 45.100 -0.032 0.000 0.632 226 G HN 1.607 nan 8.290 nan 0.000 0.511 227 S N -0.025 115.629 115.700 -0.076 0.000 2.525 227 S HA 0.588 5.058 4.470 0.000 0.000 0.290 227 S C 0.455 174.958 174.600 -0.163 0.000 1.152 227 S CA 0.250 58.379 58.200 -0.118 0.000 1.072 227 S CB 1.341 64.456 63.200 -0.141 0.000 1.027 227 S HN 0.170 nan 8.310 nan 0.000 0.500 228 D N 1.311 121.568 120.400 -0.239 0.000 2.369 228 D HA 0.230 4.870 4.640 0.000 0.000 0.211 228 D C 0.241 176.119 176.300 -0.703 0.000 1.077 228 D CA 0.182 53.985 54.000 -0.328 0.000 0.842 228 D CB 0.220 40.910 40.800 -0.184 0.000 0.947 228 D HN 0.621 nan 8.370 nan 0.000 0.509 229 C N -2.590 116.264 119.300 -0.743 0.000 3.332 229 C HA 0.764 5.224 4.460 0.000 0.000 0.329 229 C C -0.510 174.180 174.990 -0.500 0.000 1.434 229 C CA -0.835 57.642 59.018 -0.900 0.000 1.314 229 C CB 1.453 28.134 27.740 -1.765 0.000 1.664 229 C HN -0.029 nan 8.230 nan 0.000 0.457 230 T N 1.855 116.172 114.554 -0.395 0.000 2.797 230 T HA 0.640 4.990 4.350 0.000 0.000 0.279 230 T C -0.252 174.289 174.700 -0.264 0.000 0.991 230 T CA 0.085 62.006 62.100 -0.298 0.000 0.979 230 T CB 1.336 70.035 68.868 -0.282 0.000 0.943 230 T HN 0.857 nan 8.240 nan 0.000 0.444 231 T N 3.999 118.384 114.554 -0.282 0.000 2.797 231 T HA 0.610 4.960 4.350 0.000 0.000 0.279 231 T C -0.138 174.305 174.700 -0.428 0.000 0.991 231 T CA -0.488 61.420 62.100 -0.321 0.000 0.979 231 T CB 0.521 69.195 68.868 -0.323 0.000 0.943 231 T HN 0.412 nan 8.240 nan 0.000 0.444 232 I N 3.109 123.420 120.570 -0.431 0.000 2.474 232 I HA 0.323 4.493 4.170 0.000 0.000 0.294 232 I C -0.298 175.460 176.117 -0.598 0.000 1.005 232 I CA -1.018 59.964 61.300 -0.529 0.000 1.113 232 I CB 1.534 39.222 38.000 -0.521 0.000 1.289 232 I HN 0.524 nan 8.210 nan 0.000 0.436 233 H N 6.150 125.038 119.070 -0.303 0.000 2.641 233 H HA 0.322 4.878 4.556 0.000 0.000 0.295 233 H C -0.969 174.237 175.328 -0.203 0.000 1.070 233 H CA -0.330 55.618 56.048 -0.166 0.000 1.257 233 H CB 0.440 30.157 29.762 -0.076 0.000 1.393 233 H HN 0.345 nan 8.280 nan 0.000 0.464 234 Y N 1.469 121.874 120.300 0.176 0.000 2.374 234 Y HA 0.219 4.769 4.550 0.000 0.000 0.322 234 Y C 0.847 176.797 175.900 0.083 0.000 1.275 234 Y CA -0.351 57.798 58.100 0.082 0.000 1.307 234 Y CB 1.143 39.640 38.460 0.061 0.000 1.282 234 Y HN 0.478 nan 8.280 nan 0.000 0.509 235 N N 0.481 119.269 118.700 0.146 0.000 2.371 235 N HA 0.275 5.015 4.740 0.000 0.000 0.291 235 N C -2.106 173.374 175.510 -0.050 0.000 1.053 235 N CA -0.735 52.386 53.050 0.117 0.000 0.870 235 N CB 1.445 39.998 38.487 0.110 0.000 1.503 235 N HN 0.421 nan 8.380 nan 0.000 0.485 236 Y N 2.177 122.558 120.300 0.135 0.000 2.369 236 Y HA 0.255 4.805 4.550 0.000 0.000 0.337 236 Y C 0.715 176.641 175.900 0.044 0.000 0.961 236 Y CA -0.791 57.358 58.100 0.083 0.000 1.186 236 Y CB 1.009 39.507 38.460 0.063 0.000 1.139 236 Y HN 0.442 nan 8.280 nan 0.000 0.494 237 M N 2.615 122.283 119.600 0.113 0.000 2.652 237 M HA 0.176 4.656 4.480 0.000 0.000 0.226 237 M C -0.450 175.794 176.300 -0.094 0.000 1.244 237 M CA 0.166 55.495 55.300 0.048 0.000 0.986 237 M CB -0.767 31.866 32.600 0.056 0.000 1.666 237 M HN 0.566 nan 8.290 nan 0.000 0.460 238 C N 1.131 120.365 119.300 -0.109 0.000 3.046 238 C HA 0.389 4.850 4.460 0.000 0.000 0.388 238 C C -0.635 174.273 174.990 -0.136 0.000 1.041 238 C CA -1.111 57.732 59.018 -0.292 0.000 1.241 238 C CB 1.184 28.831 27.740 -0.156 0.000 1.638 238 C HN 0.456 nan 8.230 nan 0.000 0.539 239 N N 2.524 121.131 118.700 -0.155 0.000 2.518 239 N HA 0.111 4.851 4.740 0.000 0.000 0.266 239 N C 1.114 176.617 175.510 -0.011 0.000 1.196 239 N CA 0.230 53.260 53.050 -0.034 0.000 0.947 239 N CB 1.566 40.063 38.487 0.017 0.000 1.098 239 N HN 0.769 nan 8.380 nan 0.000 0.450 240 S N 0.371 116.068 115.700 -0.006 0.000 2.442 240 S HA -0.130 4.340 4.470 0.000 0.000 0.236 240 S C 1.836 176.448 174.600 0.020 0.000 1.007 240 S CA 1.124 59.325 58.200 0.002 0.000 0.965 240 S CB -0.047 63.141 63.200 -0.021 0.000 0.773 240 S HN 0.749 nan 8.310 nan 0.000 0.504 241 S N -0.088 115.627 115.700 0.026 0.000 2.478 241 S HA 0.061 4.531 4.470 0.000 0.000 0.222 241 S C 0.811 175.435 174.600 0.040 0.000 1.008 241 S CA -0.293 57.925 58.200 0.031 0.000 0.928 241 S CB -0.778 62.444 63.200 0.037 0.000 0.781 241 S HN 0.406 nan 8.310 nan 0.000 0.518 242 C N 5.132 124.464 119.300 0.052 0.000 2.255 242 C HA 0.108 4.568 4.460 0.000 0.000 0.401 242 C C 1.103 176.133 174.990 0.066 0.000 1.529 242 C CA -0.436 58.630 59.018 0.081 0.000 1.418 242 C CB -1.965 25.829 27.740 0.091 0.000 2.522 242 C HN 0.660 nan 8.230 nan 0.000 0.616 243 M N 3.393 123.028 119.600 0.059 0.000 2.228 243 M HA 0.466 4.946 4.480 0.000 0.000 0.351 243 M C 1.178 177.510 176.300 0.053 0.000 1.233 243 M CA 0.970 56.293 55.300 0.038 0.000 1.129 243 M CB -0.103 32.511 32.600 0.024 0.000 1.604 243 M HN 0.870 nan 8.290 nan 0.000 0.457 244 G N 1.258 110.080 108.800 0.036 0.000 2.195 244 G HA2 -0.149 3.811 3.960 0.000 0.000 0.246 244 G HA3 -0.149 3.811 3.960 0.000 0.000 0.246 244 G C 0.166 175.103 174.900 0.061 0.000 0.984 244 G CA -0.032 45.096 45.100 0.045 0.000 0.633 244 G HN 1.199 nan 8.290 nan 0.000 0.525 245 G N -0.760 108.080 108.800 0.067 0.000 3.267 245 G HA2 0.542 4.502 3.960 0.000 0.000 0.200 245 G HA3 0.542 4.502 3.960 0.000 0.000 0.200 245 G C 1.341 176.307 174.900 0.112 0.000 1.603 245 G CA 0.451 45.605 45.100 0.090 0.000 0.753 245 G HN 0.225 nan 8.290 nan 0.000 0.755 246 M N 0.310 119.989 119.600 0.133 0.000 2.296 246 M HA 0.060 4.540 4.480 0.000 0.000 0.265 246 M C 1.065 177.399 176.300 0.057 0.000 1.064 246 M CA 0.933 56.363 55.300 0.216 0.000 1.109 246 M CB -0.283 32.423 32.600 0.176 0.000 1.396 246 M HN 0.486 nan 8.290 nan 0.000 0.430 247 N N 1.887 120.601 118.700 0.022 0.000 2.688 247 N HA -0.238 4.502 4.740 0.000 0.000 0.258 247 N C -0.308 175.183 175.510 -0.032 0.000 1.016 247 N CA 1.158 54.197 53.050 -0.018 0.000 0.747 247 N CB -0.581 37.870 38.487 -0.060 0.000 0.895 247 N HN 0.538 nan 8.380 nan 0.000 0.543 248 R N -3.023 117.476 120.500 -0.001 0.000 3.884 248 R HA -0.259 4.081 4.340 0.000 0.000 0.464 248 R C -0.353 175.947 176.300 0.000 0.000 0.963 248 R CA 1.521 57.621 56.100 0.001 0.000 1.408 248 R CB -1.333 28.964 30.300 -0.005 0.000 2.054 248 R HN 0.523 nan 8.270 nan 0.000 0.522 249 R N 1.922 122.416 120.500 -0.010 0.000 2.370 249 R HA 0.170 4.510 4.340 0.000 0.000 0.309 249 R C -2.269 174.100 176.300 0.115 0.000 1.059 249 R CA -1.534 54.570 56.100 0.007 0.000 0.981 249 R CB 0.392 30.579 30.300 -0.188 0.000 0.972 249 R HN -0.093 nan 8.270 nan 0.000 0.437 250 P HA 0.006 nan 4.420 nan 0.000 0.268 250 P C -0.464 176.885 177.300 0.081 0.000 1.205 250 P CA 0.168 63.294 63.100 0.043 0.000 0.771 250 P CB 0.518 32.228 31.700 0.016 0.000 0.858 251 I N -0.392 120.165 120.570 -0.022 0.000 2.846 251 I HA 0.620 4.790 4.170 0.000 0.000 0.307 251 I C -1.196 174.840 176.117 -0.135 0.000 1.053 251 I CA -1.323 59.925 61.300 -0.086 0.000 1.050 251 I CB 1.928 39.819 38.000 -0.183 0.000 1.239 251 I HN 0.050 nan 8.210 nan 0.000 0.439 252 L N 2.369 123.500 121.223 -0.154 0.000 2.342 252 L HA 0.574 4.914 4.340 0.000 0.000 0.271 252 L C -0.426 176.276 176.870 -0.280 0.000 1.008 252 L CA -0.581 54.141 54.840 -0.198 0.000 0.818 252 L CB 2.314 44.301 42.059 -0.120 0.000 1.296 252 L HN 0.659 nan 8.230 nan 0.000 0.427 253 T N 3.257 117.514 114.554 -0.494 0.000 2.779 253 T HA 0.570 4.920 4.350 0.000 0.000 0.280 253 T C -0.184 174.256 174.700 -0.434 0.000 0.987 253 T CA -0.249 61.530 62.100 -0.536 0.000 0.966 253 T CB 0.870 69.213 68.868 -0.874 0.000 0.933 253 T HN 0.248 nan 8.240 nan 0.000 0.442 254 I N 4.568 125.013 120.570 -0.208 0.000 2.321 254 I HA 0.383 4.553 4.170 0.000 0.000 0.291 254 I C -0.404 175.715 176.117 0.004 0.000 0.998 254 I CA -0.836 60.424 61.300 -0.067 0.000 1.227 254 I CB 1.094 39.075 38.000 -0.032 0.000 1.368 254 I HN 0.331 nan 8.210 nan 0.000 0.466 255 I N 5.947 126.594 120.570 0.128 0.000 2.339 255 I HA 0.308 4.478 4.170 0.000 0.000 0.290 255 I C 0.305 176.590 176.117 0.280 0.000 0.994 255 I CA -0.271 61.167 61.300 0.229 0.000 1.191 255 I CB 1.452 39.684 38.000 0.386 0.000 1.343 255 I HN 0.547 nan 8.210 nan 0.000 0.458 256 T N 4.238 118.886 114.554 0.157 0.000 2.863 256 T HA 0.681 5.032 4.350 0.000 0.000 0.285 256 T C -0.669 173.973 174.700 -0.096 0.000 1.009 256 T CA -0.789 61.354 62.100 0.072 0.000 0.989 256 T CB 2.397 71.283 68.868 0.029 0.000 1.004 256 T HN 0.274 nan 8.240 nan 0.000 0.455 257 L N 2.723 123.775 121.223 -0.286 0.000 2.296 257 L HA 0.617 4.957 4.340 0.000 0.000 0.286 257 L C -0.229 176.495 176.870 -0.242 0.000 1.023 257 L CA -0.270 54.309 54.840 -0.436 0.000 0.812 257 L CB 0.891 42.411 42.059 -0.898 0.000 1.223 257 L HN 0.948 nan 8.230 nan 0.000 0.421 258 E N 1.924 122.014 120.200 -0.183 0.000 2.343 258 E HA 0.523 4.873 4.350 0.000 0.000 0.270 258 E C -1.530 175.000 176.600 -0.117 0.000 0.895 258 E CA -1.008 55.319 56.400 -0.121 0.000 0.767 258 E CB 1.661 31.312 29.700 -0.081 0.000 1.248 258 E HN 0.554 nan 8.360 nan 0.000 0.440 259 D N 0.572 120.922 120.400 -0.085 0.000 2.411 259 D HA 0.004 4.644 4.640 0.000 0.000 0.251 259 D C 1.101 177.368 176.300 -0.056 0.000 1.201 259 D CA -0.165 53.790 54.000 -0.074 0.000 0.996 259 D CB 0.968 41.742 40.800 -0.044 0.000 1.101 259 D HN 0.450 nan 8.370 nan 0.000 0.504 260 S N -0.575 115.097 115.700 -0.046 0.000 2.440 260 S HA -0.191 4.279 4.470 0.000 0.000 0.240 260 S C 1.425 176.007 174.600 -0.029 0.000 1.014 260 S CA 1.080 59.259 58.200 -0.035 0.000 0.980 260 S CB -0.655 62.527 63.200 -0.029 0.000 0.775 260 S HN 0.390 nan 8.310 nan 0.000 0.499 261 S N 0.227 115.910 115.700 -0.028 0.000 2.556 261 S HA 0.502 4.973 4.470 0.000 0.000 0.216 261 S C 1.416 176.000 174.600 -0.027 0.000 0.970 261 S CA 0.224 58.410 58.200 -0.024 0.000 0.912 261 S CB 0.253 63.441 63.200 -0.021 0.000 0.790 261 S HN 1.071 nan 8.310 nan 0.000 0.504 262 G N 2.221 111.001 108.800 -0.033 0.000 2.175 262 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 262 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 262 G C -0.215 174.661 174.900 -0.041 0.000 0.982 262 G CA -0.558 44.520 45.100 -0.036 0.000 0.641 262 G HN 0.451 nan 8.290 nan 0.000 0.527 263 N N 0.597 119.272 118.700 -0.040 0.000 2.483 263 N HA 0.311 5.051 4.740 0.000 0.000 0.264 263 N C 0.283 175.759 175.510 -0.056 0.000 1.197 263 N CA -0.176 52.848 53.050 -0.044 0.000 0.927 263 N CB 1.549 40.015 38.487 -0.034 0.000 1.065 263 N HN 0.360 nan 8.380 nan 0.000 0.461 264 L N 3.216 124.397 121.223 -0.069 0.000 2.462 264 L HA 0.068 4.408 4.340 0.000 0.000 0.272 264 L C 0.801 177.620 176.870 -0.084 0.000 1.166 264 L CA 0.511 55.299 54.840 -0.085 0.000 0.880 264 L CB 0.213 42.207 42.059 -0.108 0.000 1.142 264 L HN 0.543 nan 8.230 nan 0.000 0.473 265 L N 4.502 125.682 121.223 -0.071 0.000 2.537 265 L HA 0.503 4.843 4.340 0.000 0.000 0.224 265 L C 0.921 177.805 176.870 0.023 0.000 1.065 265 L CA 0.336 55.168 54.840 -0.013 0.000 0.860 265 L CB -0.055 42.008 42.059 0.007 0.000 1.086 265 L HN 0.798 nan 8.230 nan 0.000 0.482 266 G N 0.123 108.924 108.800 0.002 0.000 2.547 266 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 266 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 266 G C -1.926 173.136 174.900 0.269 0.000 1.471 266 G CA -0.546 44.677 45.100 0.205 0.000 0.798 266 G HN -0.082 nan 8.290 nan 0.000 0.504 267 R N 0.583 121.340 120.500 0.429 0.000 2.584 267 R HA 0.550 4.890 4.340 0.000 0.000 0.276 267 R C -1.582 174.915 176.300 0.328 0.000 1.046 267 R CA -0.749 55.570 56.100 0.365 0.000 0.906 267 R CB 1.678 32.111 30.300 0.223 0.000 1.215 267 R HN 0.600 nan 8.270 nan 0.000 0.449 268 N N 0.275 119.150 118.700 0.292 0.000 2.647 268 N HA 0.462 5.202 4.740 0.000 0.000 0.266 268 N C -1.684 173.947 175.510 0.202 0.000 1.373 268 N CA -0.493 52.667 53.050 0.182 0.000 0.807 268 N CB 2.357 40.870 38.487 0.043 0.000 1.513 268 N HN 0.724 nan 8.380 nan 0.000 0.505 269 S N -0.631 115.201 115.700 0.219 0.000 2.588 269 S HA 0.832 5.302 4.470 0.000 0.000 0.269 269 S C -1.605 173.196 174.600 0.336 0.000 1.157 269 S CA -0.908 57.400 58.200 0.180 0.000 0.824 269 S CB 1.438 64.672 63.200 0.057 0.000 1.126 269 S HN 0.488 nan 8.310 nan 0.000 0.464 270 F N -1.267 118.757 119.950 0.122 0.000 2.641 270 F HA 0.762 5.289 4.527 0.000 0.000 0.308 270 F C -0.643 175.169 175.800 0.021 0.000 1.105 270 F CA -0.975 57.092 58.000 0.111 0.000 0.964 270 F CB 1.005 40.120 39.000 0.192 0.000 1.294 270 F HN 0.811 nan 8.300 nan 0.000 0.442 271 E N 1.287 121.544 120.200 0.096 0.000 2.374 271 E HA 0.648 4.998 4.350 0.000 0.000 0.260 271 E C -1.461 175.088 176.600 -0.085 0.000 1.101 271 E CA -0.637 55.724 56.400 -0.066 0.000 0.907 271 E CB 1.544 31.195 29.700 -0.081 0.000 1.014 271 E HN 0.612 nan 8.360 nan 0.000 0.427 272 V N 3.299 123.085 119.914 -0.214 0.000 2.808 272 V HA 0.426 4.546 4.120 0.000 0.000 0.308 272 V C -0.723 175.160 176.094 -0.351 0.000 1.099 272 V CA -0.800 61.319 62.300 -0.301 0.000 0.920 272 V CB 1.969 33.547 31.823 -0.407 0.000 1.014 272 V HN 0.669 nan 8.190 nan 0.000 0.425 273 R N 3.012 123.255 120.500 -0.427 0.000 2.473 273 R HA 0.691 5.031 4.340 0.000 0.000 0.303 273 R C -1.879 174.298 176.300 -0.205 0.000 1.002 273 R CA -0.386 55.525 56.100 -0.315 0.000 0.884 273 R CB 1.938 31.998 30.300 -0.401 0.000 1.173 273 R HN 0.541 nan 8.270 nan 0.000 0.464 274 V N 5.505 125.338 119.914 -0.136 0.000 2.385 274 V HA 0.335 4.455 4.120 0.000 0.000 0.269 274 V C 0.338 176.436 176.094 0.007 0.000 1.043 274 V CA -0.331 61.932 62.300 -0.061 0.000 0.906 274 V CB 0.356 32.155 31.823 -0.040 0.000 0.995 274 V HN 0.962 nan 8.190 nan 0.000 0.467 275 C N 2.723 122.054 119.300 0.051 0.000 3.323 275 C HA 0.887 5.347 4.460 0.000 0.000 0.324 275 C C 1.381 176.418 174.990 0.079 0.000 1.428 275 C CA -0.188 58.874 59.018 0.073 0.000 1.368 275 C CB 1.326 29.128 27.740 0.104 0.000 1.731 275 C HN 0.831 nan 8.230 nan 0.000 0.455 276 A N -0.645 122.217 122.820 0.071 0.000 1.897 276 A HA 0.150 4.470 4.320 0.000 0.000 0.215 276 A C 0.993 178.613 177.584 0.059 0.000 1.181 276 A CA 1.569 53.644 52.037 0.064 0.000 0.620 276 A CB -0.681 18.352 19.000 0.056 0.000 0.821 276 A HN 1.043 nan 8.150 nan 0.000 0.443 277 C N -0.037 119.296 119.300 0.055 0.000 2.439 277 C HA 0.416 4.876 4.460 0.000 0.000 0.298 277 C C -1.584 173.429 174.990 0.038 0.000 1.094 277 C CA -0.910 58.130 59.018 0.038 0.000 1.609 277 C CB 0.321 28.072 27.740 0.019 0.000 1.723 277 C HN 0.385 nan 8.230 nan 0.000 0.423 278 P HA -0.120 nan 4.420 nan 0.000 0.214 278 P C 1.785 179.047 177.300 -0.063 0.000 1.163 278 P CA 1.894 65.047 63.100 0.088 0.000 0.889 278 P CB 0.179 31.956 31.700 0.129 0.000 0.790 279 G N -0.186 108.584 108.800 -0.051 0.000 2.446 279 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 279 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 279 G C 1.758 176.567 174.900 -0.152 0.000 1.168 279 G CA 0.916 45.956 45.100 -0.101 0.000 0.771 279 G HN 0.207 nan 8.290 nan 0.000 0.551 280 R N 0.307 120.745 120.500 -0.102 0.000 2.073 280 R HA -0.097 4.243 4.340 0.000 0.000 0.234 280 R C 2.179 178.386 176.300 -0.155 0.000 1.134 280 R CA 1.888 57.929 56.100 -0.099 0.000 0.952 280 R CB -0.400 29.871 30.300 -0.049 0.000 0.850 280 R HN 0.222 nan 8.270 nan 0.000 0.433 281 D N -0.266 120.038 120.400 -0.160 0.000 2.149 281 D HA -0.184 4.456 4.640 0.000 0.000 0.198 281 D C 1.932 177.899 176.300 -0.556 0.000 0.990 281 D CA 1.159 55.049 54.000 -0.184 0.000 0.839 281 D CB -0.180 40.644 40.800 0.040 0.000 0.948 281 D HN 0.255 nan 8.370 nan 0.000 0.460 282 R N 0.549 120.436 120.500 -1.022 0.000 2.073 282 R HA -0.047 4.293 4.340 0.000 0.000 0.234 282 R C 2.240 178.215 176.300 -0.542 0.000 1.134 282 R CA 1.002 56.297 56.100 -1.341 0.000 0.952 282 R CB 0.000 29.670 30.300 -1.051 0.000 0.850 282 R HN 0.045 nan 8.270 nan 0.000 0.433 283 R N -0.497 119.795 120.500 -0.346 0.000 2.083 283 R HA -0.113 4.228 4.340 0.000 0.000 0.237 283 R C 2.110 178.323 176.300 -0.146 0.000 1.137 283 R CA 2.290 58.275 56.100 -0.193 0.000 0.951 283 R CB -0.286 29.932 30.300 -0.137 0.000 0.851 283 R HN 0.305 nan 8.270 nan 0.000 0.434 284 T N 0.466 114.935 114.554 -0.141 0.000 2.777 284 T HA -0.108 4.243 4.350 0.000 0.000 0.266 284 T C 1.418 176.083 174.700 -0.059 0.000 1.040 284 T CA 1.285 63.336 62.100 -0.080 0.000 1.141 284 T CB -0.080 68.754 68.868 -0.056 0.000 0.868 284 T HN 0.392 nan 8.240 nan 0.000 0.444 285 E N 0.865 121.025 120.200 -0.066 0.000 2.204 285 E HA -0.104 4.246 4.350 0.000 0.000 0.194 285 E C 2.201 178.794 176.600 -0.013 0.000 0.989 285 E CA 0.777 57.180 56.400 0.005 0.000 0.824 285 E CB -0.050 29.725 29.700 0.124 0.000 0.756 285 E HN 0.617 nan 8.360 nan 0.000 0.477 286 E N 0.757 120.921 120.200 -0.060 0.000 2.216 286 E HA -0.156 4.194 4.350 0.000 0.000 0.192 286 E C 1.961 178.537 176.600 -0.041 0.000 0.988 286 E CA 0.441 56.809 56.400 -0.052 0.000 0.834 286 E CB 0.067 29.717 29.700 -0.083 0.000 0.772 286 E HN 0.271 nan 8.360 nan 0.000 0.479 287 E N 1.319 121.492 120.200 -0.044 0.000 2.106 287 E HA -0.139 4.211 4.350 0.000 0.000 0.192 287 E C 1.172 177.760 176.600 -0.021 0.000 0.984 287 E CA 0.826 57.206 56.400 -0.033 0.000 0.806 287 E CB 0.174 29.853 29.700 -0.035 0.000 0.750 287 E HN 0.094 nan 8.360 nan 0.000 0.458 288 N N 0.892 119.582 118.700 -0.016 0.000 2.362 288 N HA 0.041 4.781 4.740 0.000 0.000 0.204 288 N C 0.076 175.583 175.510 -0.004 0.000 1.166 288 N CA 0.103 53.149 53.050 -0.007 0.000 0.831 288 N CB 0.202 38.689 38.487 0.000 0.000 1.008 288 N HN 0.180 nan 8.380 nan 0.000 0.472 289 L N 0.000 121.218 121.223 -0.009 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 289 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502