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 2h1l_1_N DATA FIRST_RESID 91 DATA SEQUENCE SPLSSSVPSQ KTYQGSYGFR LGFLHSGTAK SVTCTYSPAL NKMFCQLAKT DATA SEQUENCE CPVQLWVDST PPPGTRVRAM AIYKQSQHMT EVVRRCPHHE RCSDSDGLAP DATA SEQUENCE PQHLIRVEGN LRVEYLDDRN TFRHSVVVPY EPPEVGSDCT TIHYNYMCNS DATA SEQUENCE SCMGGMNRRP ILTIITLEDS SGNLLGRNSF EVRVCACPGR DRRTEEENL 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 91 S HA 0.000 nan 4.470 nan 0.000 0.327 91 S C 0.000 174.518 174.600 -0.137 0.000 1.055 91 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 91 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 92 P HA 0.568 nan 4.420 nan 0.000 0.281 92 P C -0.097 177.033 177.300 -0.283 0.000 1.249 92 P CA -0.673 62.233 63.100 -0.324 0.000 0.810 92 P CB 0.899 32.239 31.700 -0.600 0.000 1.008 93 L N 0.933 122.054 121.223 -0.170 0.000 2.468 93 L HA 0.342 4.682 4.340 -0.000 0.000 0.254 93 L C 1.075 177.956 176.870 0.018 0.000 1.171 93 L CA -0.544 54.264 54.840 -0.053 0.000 0.809 93 L CB 0.702 42.758 42.059 -0.005 0.000 1.155 93 L HN 0.591 nan 8.230 nan 0.000 0.473 94 S N -1.717 114.056 115.700 0.121 0.000 2.503 94 S HA 0.274 4.744 4.470 -0.000 0.000 0.301 94 S C 0.565 175.252 174.600 0.144 0.000 1.087 94 S CA -0.198 58.147 58.200 0.242 0.000 1.042 94 S CB 1.819 65.158 63.200 0.233 0.000 1.043 94 S HN 0.668 nan 8.310 nan 0.000 0.489 95 S N 2.195 117.981 115.700 0.144 0.000 2.406 95 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 95 S C 1.143 175.777 174.600 0.058 0.000 1.020 95 S CA 0.505 58.756 58.200 0.084 0.000 0.965 95 S CB -1.016 62.228 63.200 0.074 0.000 0.798 95 S HN 1.179 nan 8.310 nan 0.000 0.488 96 S N 0.561 116.294 115.700 0.056 0.000 2.614 96 S HA 0.577 5.047 4.470 -0.000 0.000 0.265 96 S C -0.394 174.229 174.600 0.038 0.000 1.303 96 S CA -0.687 57.534 58.200 0.036 0.000 1.000 96 S CB 1.222 64.436 63.200 0.024 0.000 0.935 96 S HN 0.321 nan 8.310 nan 0.000 0.551 97 V N 2.789 122.720 119.914 0.027 0.000 2.629 97 V HA 0.318 4.438 4.120 -0.000 0.000 0.263 97 V C -2.325 173.782 176.094 0.022 0.000 0.959 97 V CA -1.264 61.052 62.300 0.026 0.000 0.869 97 V CB 0.921 32.759 31.823 0.026 0.000 1.060 97 V HN 0.974 nan 8.190 nan 0.000 0.474 98 P HA 0.076 nan 4.420 nan 0.000 0.260 98 P C 0.429 177.744 177.300 0.026 0.000 1.185 98 P CA 0.475 63.588 63.100 0.022 0.000 0.763 98 P CB 0.723 32.436 31.700 0.022 0.000 0.776 99 S N 2.625 118.341 115.700 0.028 0.000 2.580 99 S HA 0.031 4.501 4.470 -0.000 0.000 0.266 99 S C 0.853 175.483 174.600 0.050 0.000 1.354 99 S CA -0.252 57.968 58.200 0.034 0.000 1.008 99 S CB 0.583 63.799 63.200 0.026 0.000 0.898 99 S HN 0.670 nan 8.310 nan 0.000 0.555 100 Q N -1.234 118.601 119.800 0.058 0.000 2.127 100 Q HA 0.255 4.595 4.340 -0.000 0.000 0.222 100 Q C -0.771 175.287 176.000 0.097 0.000 0.794 100 Q CA -0.838 55.011 55.803 0.077 0.000 1.010 100 Q CB 0.139 28.914 28.738 0.063 0.000 1.170 100 Q HN 0.365 nan 8.270 nan 0.000 0.479 101 K N 2.303 122.756 120.400 0.089 0.000 2.489 101 K HA 0.094 4.414 4.320 -0.000 0.000 0.278 101 K C -0.161 176.530 176.600 0.153 0.000 1.000 101 K CA 0.347 56.695 56.287 0.102 0.000 1.012 101 K CB 0.267 32.813 32.500 0.077 0.000 0.903 101 K HN 0.034 nan 8.250 nan 0.000 0.485 102 T N 3.546 118.193 114.554 0.156 0.000 2.752 102 T HA 0.062 4.412 4.350 -0.000 0.000 0.295 102 T C -0.437 174.411 174.700 0.247 0.000 0.923 102 T CA -0.010 62.199 62.100 0.182 0.000 1.112 102 T CB -0.290 68.660 68.868 0.137 0.000 0.884 102 T HN 0.349 nan 8.240 nan 0.000 0.525 103 Y N 3.013 123.387 120.300 0.123 0.000 2.426 103 Y HA 0.274 4.824 4.550 -0.000 0.000 0.325 103 Y C 1.045 177.050 175.900 0.173 0.000 0.989 103 Y CA -1.093 57.080 58.100 0.122 0.000 1.284 103 Y CB 0.913 39.438 38.460 0.107 0.000 1.104 103 Y HN 0.620 nan 8.280 nan 0.000 0.481 104 Q N 4.075 123.763 119.800 -0.187 0.000 2.167 104 Q HA 0.181 4.521 4.340 -0.000 0.000 0.202 104 Q C 1.144 176.947 176.000 -0.329 0.000 0.970 104 Q CA 0.922 56.646 55.803 -0.131 0.000 0.855 104 Q CB 0.091 28.785 28.738 -0.074 0.000 0.911 104 Q HN 1.031 nan 8.270 nan 0.000 0.438 105 G N 0.309 108.524 108.800 -0.974 0.000 2.725 105 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 105 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 105 G C 0.117 174.809 174.900 -0.347 0.000 1.357 105 G CA -0.179 44.380 45.100 -0.901 0.000 0.866 105 G HN 0.199 nan 8.290 nan 0.000 0.548 106 S N -0.068 115.480 115.700 -0.254 0.000 2.720 106 S HA 0.225 4.695 4.470 -0.000 0.000 0.222 106 S C 0.721 174.942 174.600 -0.630 0.000 0.958 106 S CA 1.373 59.338 58.200 -0.390 0.000 0.943 106 S CB -0.201 62.730 63.200 -0.448 0.000 0.779 106 S HN 0.493 nan 8.310 nan 0.000 0.526 107 Y N -0.015 120.249 120.300 -0.061 0.000 2.563 107 Y HA 0.354 4.904 4.550 -0.000 0.000 0.250 107 Y C 1.286 177.189 175.900 0.005 0.000 1.126 107 Y CA -0.563 57.522 58.100 -0.026 0.000 1.231 107 Y CB 0.186 38.620 38.460 -0.044 0.000 1.288 107 Y HN 0.180 nan 8.280 nan 0.000 0.537 108 G N 1.719 110.566 108.800 0.078 0.000 2.374 108 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.289 108 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.289 108 G C -0.407 174.588 174.900 0.157 0.000 1.004 108 G CA -0.159 44.983 45.100 0.071 0.000 1.292 108 G HN 0.257 nan 8.290 nan 0.000 0.502 109 F N 2.212 122.149 119.950 -0.021 0.000 2.420 109 F HA 0.749 5.276 4.527 -0.000 0.000 0.352 109 F C 0.808 176.621 175.800 0.021 0.000 1.108 109 F CA -0.989 57.005 58.000 -0.010 0.000 1.162 109 F CB 0.641 39.615 39.000 -0.043 0.000 1.118 109 F HN 0.450 nan 8.300 nan 0.000 0.510 110 R N 4.472 124.637 120.500 -0.558 0.000 3.080 110 R HA 0.759 5.099 4.340 -0.000 0.000 0.248 110 R C -1.679 174.247 176.300 -0.623 0.000 1.324 110 R CA -1.251 54.557 56.100 -0.488 0.000 1.036 110 R CB 1.585 31.791 30.300 -0.156 0.000 1.360 110 R HN 0.581 nan 8.270 nan 0.000 0.479 111 L N -0.040 120.981 121.223 -0.338 0.000 2.455 111 L HA 0.604 4.944 4.340 -0.000 0.000 0.264 111 L C -0.494 176.097 176.870 -0.465 0.000 0.968 111 L CA -0.900 53.690 54.840 -0.417 0.000 0.827 111 L CB 2.473 44.235 42.059 -0.496 0.000 1.317 111 L HN 0.786 nan 8.230 nan 0.000 0.407 112 G N 1.622 110.170 108.800 -0.421 0.000 2.461 112 G HA2 0.771 4.731 3.960 -0.000 0.000 0.323 112 G HA3 0.771 4.731 3.960 -0.000 0.000 0.323 112 G C -1.518 172.898 174.900 -0.806 0.000 1.229 112 G CA -0.252 44.659 45.100 -0.315 0.000 0.941 112 G HN 0.251 nan 8.290 nan 0.000 0.477 113 F N 0.409 120.171 119.950 -0.315 0.000 2.551 113 F HA 0.428 4.955 4.527 -0.000 0.000 0.316 113 F C -0.234 175.357 175.800 -0.348 0.000 1.089 113 F CA -1.022 56.762 58.000 -0.360 0.000 0.915 113 F CB 2.307 40.943 39.000 -0.606 0.000 1.186 113 F HN 0.113 nan 8.300 nan 0.000 0.456 114 L N 4.408 125.624 121.223 -0.012 0.000 2.433 114 L HA 0.153 4.493 4.340 -0.000 0.000 0.284 114 L C 0.243 177.117 176.870 0.008 0.000 1.120 114 L CA -0.215 54.601 54.840 -0.039 0.000 0.879 114 L CB -0.826 41.252 42.059 0.033 0.000 1.232 114 L HN 0.390 nan 8.230 nan 0.000 0.454 115 H N 2.552 121.709 119.070 0.146 0.000 3.596 115 H HA 0.002 4.558 4.556 -0.000 0.000 0.231 115 H C 0.708 176.092 175.328 0.093 0.000 1.234 115 H CA 0.055 56.181 56.048 0.130 0.000 1.498 115 H CB -0.047 29.776 29.762 0.102 0.000 1.668 115 H HN 0.464 nan 8.280 nan 0.000 0.555 116 S N 2.435 118.240 115.700 0.175 0.000 2.768 116 S HA 0.203 4.673 4.470 -0.000 0.000 0.246 116 S C 1.387 176.040 174.600 0.088 0.000 1.006 116 S CA 0.132 58.401 58.200 0.115 0.000 1.075 116 S CB -0.073 63.186 63.200 0.098 0.000 0.786 116 S HN 1.036 nan 8.310 nan 0.000 0.468 117 G N 2.122 110.979 108.800 0.096 0.000 2.791 117 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 117 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 117 G C 0.239 175.146 174.900 0.012 0.000 1.380 117 G CA 0.096 45.223 45.100 0.046 0.000 0.904 117 G HN 0.771 nan 8.290 nan 0.000 0.563 118 T N -2.432 112.110 114.554 -0.019 0.000 3.313 118 T HA 0.776 5.126 4.350 -0.000 0.000 0.263 118 T C 1.010 175.683 174.700 -0.044 0.000 0.983 118 T CA 0.910 62.977 62.100 -0.056 0.000 0.963 118 T CB 0.376 69.189 68.868 -0.092 0.000 1.141 118 T HN 1.985 nan 8.240 nan 0.000 0.526 119 A N 2.419 125.227 122.820 -0.020 0.000 2.662 119 A HA 0.615 4.935 4.320 -0.000 0.000 0.234 119 A C 1.460 179.035 177.584 -0.016 0.000 1.851 119 A CA 0.062 52.091 52.037 -0.013 0.000 0.877 119 A CB 0.227 19.227 19.000 0.001 0.000 1.697 119 A HN 0.409 nan 8.150 nan 0.000 0.700 120 K N -1.070 119.327 120.400 -0.005 0.000 2.380 120 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 120 K C 1.777 178.383 176.600 0.009 0.000 1.201 120 K CA 1.046 57.331 56.287 -0.002 0.000 0.916 120 K CB -0.018 32.482 32.500 -0.001 0.000 1.187 120 K HN 0.581 nan 8.250 nan 0.000 0.498 121 S N 0.604 116.311 115.700 0.013 0.000 2.660 121 S HA 0.082 4.552 4.470 -0.000 0.000 0.223 121 S C 0.640 175.256 174.600 0.027 0.000 0.963 121 S CA -0.548 57.664 58.200 0.020 0.000 0.932 121 S CB -0.784 62.427 63.200 0.018 0.000 0.775 121 S HN -0.096 nan 8.310 nan 0.000 0.531 122 V N 1.942 121.871 119.914 0.026 0.000 3.083 122 V HA 0.003 4.123 4.120 -0.000 0.000 0.303 122 V C 1.448 177.573 176.094 0.051 0.000 1.151 122 V CA 0.959 63.281 62.300 0.037 0.000 1.275 122 V CB 0.542 32.384 31.823 0.032 0.000 0.950 122 V HN 0.572 nan 8.190 nan 0.000 0.506 123 T N 0.605 115.196 114.554 0.062 0.000 3.028 123 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 123 T C -0.010 174.748 174.700 0.097 0.000 0.979 123 T CA 0.494 62.636 62.100 0.071 0.000 1.004 123 T CB 0.507 69.409 68.868 0.057 0.000 1.120 123 T HN 0.729 nan 8.240 nan 0.000 0.482 124 C N 1.748 121.111 119.300 0.106 0.000 2.947 124 C HA 0.712 5.172 4.460 -0.000 0.000 0.401 124 C C -0.421 174.661 174.990 0.154 0.000 1.019 124 C CA -0.298 58.806 59.018 0.143 0.000 1.230 124 C CB 0.554 28.383 27.740 0.147 0.000 1.644 124 C HN 0.384 nan 8.230 nan 0.000 0.523 125 T N 3.120 117.788 114.554 0.189 0.000 2.716 125 T HA 0.792 5.142 4.350 -0.000 0.000 0.286 125 T C -1.994 172.867 174.700 0.268 0.000 1.052 125 T CA -0.249 61.970 62.100 0.197 0.000 1.024 125 T CB 1.788 70.733 68.868 0.127 0.000 1.349 125 T HN 0.925 nan 8.240 nan 0.000 0.525 126 Y N 0.347 120.701 120.300 0.091 0.000 2.479 126 Y HA 0.612 5.162 4.550 -0.000 0.000 0.338 126 Y C -0.860 175.082 175.900 0.070 0.000 1.055 126 Y CA -0.693 57.407 58.100 -0.000 0.000 1.023 126 Y CB 2.201 40.538 38.460 -0.206 0.000 1.287 126 Y HN 0.530 nan 8.280 nan 0.000 0.447 127 S N 7.779 123.104 115.700 -0.624 0.000 2.577 127 S HA 0.386 4.856 4.470 -0.000 0.000 0.294 127 S C -2.254 171.973 174.600 -0.621 0.000 1.161 127 S CA -1.737 56.229 58.200 -0.390 0.000 1.143 127 S CB 0.880 64.008 63.200 -0.119 0.000 0.991 127 S HN 0.616 nan 8.310 nan 0.000 0.475 128 P HA -0.136 nan 4.420 nan 0.000 0.217 128 P C 1.297 178.572 177.300 -0.042 0.000 1.151 128 P CA 1.428 64.524 63.100 -0.007 0.000 0.849 128 P CB 0.154 31.972 31.700 0.197 0.000 0.787 129 A N -1.845 120.937 122.820 -0.062 0.000 2.015 129 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 129 A C 1.740 179.302 177.584 -0.037 0.000 1.163 129 A CA 1.405 53.423 52.037 -0.031 0.000 0.646 129 A CB -1.023 17.960 19.000 -0.028 0.000 0.806 129 A HN 0.126 nan 8.150 nan 0.000 0.448 130 L N -1.142 120.031 121.223 -0.083 0.000 2.731 130 L HA 0.261 4.601 4.340 -0.000 0.000 0.240 130 L C 0.934 177.749 176.870 -0.091 0.000 1.120 130 L CA 0.618 55.425 54.840 -0.056 0.000 0.913 130 L CB -0.744 41.318 42.059 0.004 0.000 1.213 130 L HN 0.634 nan 8.230 nan 0.000 0.515 131 N N 0.446 119.037 118.700 -0.182 0.000 2.693 131 N HA -0.273 4.466 4.740 -0.000 0.000 0.249 131 N C 0.322 175.782 175.510 -0.084 0.000 1.119 131 N CA 0.482 53.485 53.050 -0.079 0.000 0.717 131 N CB -0.271 38.278 38.487 0.105 0.000 1.071 131 N HN 0.320 nan 8.380 nan 0.000 0.555 132 K N 0.854 121.095 120.400 -0.264 0.000 2.164 132 K HA 0.421 4.741 4.320 -0.000 0.000 0.258 132 K C -0.485 175.996 176.600 -0.197 0.000 0.951 132 K CA -0.618 55.542 56.287 -0.211 0.000 0.844 132 K CB 1.108 33.443 32.500 -0.276 0.000 1.099 132 K HN 0.202 nan 8.250 nan 0.000 0.435 133 M N 5.586 125.135 119.600 -0.085 0.000 2.023 133 M HA 0.323 4.803 4.480 -0.000 0.000 0.325 133 M C -1.645 174.640 176.300 -0.024 0.000 0.963 133 M CA -0.707 54.648 55.300 0.091 0.000 0.928 133 M CB 0.366 33.151 32.600 0.310 0.000 1.429 133 M HN 0.434 nan 8.290 nan 0.000 0.404 134 F N 4.615 124.565 119.950 -0.001 0.000 2.438 134 F HA 0.449 4.976 4.527 -0.000 0.000 0.356 134 F C 0.655 176.469 175.800 0.024 0.000 1.099 134 F CA -0.452 57.544 58.000 -0.005 0.000 1.185 134 F CB 0.372 39.365 39.000 -0.012 0.000 1.115 134 F HN 0.678 nan 8.300 nan 0.000 0.526 135 C N 1.396 120.783 119.300 0.145 0.000 3.318 135 C HA 0.675 5.135 4.460 -0.000 0.000 0.322 135 C C -0.710 174.343 174.990 0.104 0.000 1.398 135 C CA -1.160 57.937 59.018 0.131 0.000 1.339 135 C CB 1.283 29.105 27.740 0.138 0.000 1.668 135 C HN 0.808 nan 8.230 nan 0.000 0.462 136 Q N 0.290 120.157 119.800 0.111 0.000 2.185 136 Q HA 0.545 4.885 4.340 -0.000 0.000 0.225 136 Q C -0.669 175.398 176.000 0.113 0.000 0.983 136 Q CA -0.730 55.132 55.803 0.098 0.000 0.950 136 Q CB 1.188 29.977 28.738 0.085 0.000 1.176 136 Q HN 0.690 nan 8.270 nan 0.000 0.510 137 L N 1.117 122.400 121.223 0.100 0.000 2.418 137 L HA 0.246 4.586 4.340 -0.000 0.000 0.274 137 L C -0.020 176.904 176.870 0.089 0.000 1.135 137 L CA 1.099 56.001 54.840 0.103 0.000 0.870 137 L CB 0.036 42.140 42.059 0.076 0.000 1.154 137 L HN 0.828 nan 8.230 nan 0.000 0.462 138 A N 3.068 125.957 122.820 0.115 0.000 2.869 138 A HA -0.173 4.147 4.320 -0.000 0.000 0.280 138 A C 0.275 177.916 177.584 0.095 0.000 1.458 138 A CA 0.981 53.074 52.037 0.093 0.000 0.776 138 A CB -2.102 16.921 19.000 0.038 0.000 1.028 138 A HN 0.564 nan 8.150 nan 0.000 0.547 139 K N 0.498 120.974 120.400 0.126 0.000 2.259 139 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 139 K C 0.207 176.878 176.600 0.118 0.000 0.936 139 K CA -0.315 56.034 56.287 0.102 0.000 0.810 139 K CB 1.294 33.852 32.500 0.096 0.000 1.143 139 K HN 0.366 nan 8.250 nan 0.000 0.427 140 T N 1.315 115.903 114.554 0.056 0.000 2.849 140 T HA -0.023 4.327 4.350 -0.000 0.000 0.289 140 T C 0.139 174.866 174.700 0.045 0.000 1.010 140 T CA 0.235 62.334 62.100 -0.002 0.000 1.161 140 T CB -0.360 68.413 68.868 -0.157 0.000 0.989 140 T HN 0.451 nan 8.240 nan 0.000 0.523 141 C N 7.449 126.819 119.300 0.117 0.000 2.521 141 C HA 0.339 4.799 4.460 -0.000 0.000 0.291 141 C C -2.110 172.992 174.990 0.187 0.000 1.074 141 C CA -1.750 57.400 59.018 0.221 0.000 1.495 141 C CB 0.321 28.324 27.740 0.439 0.000 1.862 141 C HN 0.660 nan 8.230 nan 0.000 0.418 142 P HA 0.185 nan 4.420 nan 0.000 0.276 142 P C -0.651 176.689 177.300 0.067 0.000 1.264 142 P CA 0.512 63.668 63.100 0.092 0.000 0.769 142 P CB 1.069 32.794 31.700 0.043 0.000 0.840 143 V N 5.324 125.236 119.914 -0.003 0.000 2.409 143 V HA 0.231 4.351 4.120 -0.000 0.000 0.291 143 V C 0.505 176.470 176.094 -0.215 0.000 1.020 143 V CA -0.552 61.670 62.300 -0.129 0.000 0.848 143 V CB 1.370 33.225 31.823 0.054 0.000 0.990 143 V HN 0.458 nan 8.190 nan 0.000 0.430 144 Q N 4.220 123.822 119.800 -0.330 0.000 2.256 144 Q HA 0.563 4.903 4.340 -0.000 0.000 0.254 144 Q C -1.332 174.450 176.000 -0.364 0.000 0.916 144 Q CA -0.779 54.828 55.803 -0.327 0.000 0.932 144 Q CB 1.906 30.528 28.738 -0.194 0.000 1.207 144 Q HN 0.465 nan 8.270 nan 0.000 0.426 145 L N 2.822 123.811 121.223 -0.391 0.000 2.265 145 L HA 0.348 4.688 4.340 -0.000 0.000 0.289 145 L C -1.147 175.468 176.870 -0.424 0.000 1.033 145 L CA 0.066 54.789 54.840 -0.194 0.000 0.814 145 L CB 0.302 42.387 42.059 0.044 0.000 1.203 145 L HN 0.536 nan 8.230 nan 0.000 0.423 146 W N 4.264 125.517 121.300 -0.078 0.000 2.417 146 W HA 0.716 5.376 4.660 -0.000 0.000 0.315 146 W C -0.392 176.144 176.519 0.029 0.000 1.045 146 W CA -0.748 56.568 57.345 -0.049 0.000 1.221 146 W CB 1.740 31.129 29.460 -0.118 0.000 1.309 146 W HN 0.223 nan 8.180 nan 0.000 0.453 147 V N 4.297 124.346 119.914 0.226 0.000 2.876 147 V HA 0.333 4.453 4.120 -0.000 0.000 0.312 147 V C 0.071 176.275 176.094 0.182 0.000 1.085 147 V CA -0.505 61.911 62.300 0.193 0.000 0.945 147 V CB 2.274 34.159 31.823 0.104 0.000 1.017 147 V HN 0.628 nan 8.190 nan 0.000 0.428 148 D N 2.522 123.022 120.400 0.166 0.000 2.213 148 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 148 D C 0.571 176.950 176.300 0.132 0.000 0.961 148 D CA 1.338 55.418 54.000 0.133 0.000 0.853 148 D CB 0.481 41.339 40.800 0.096 0.000 0.967 148 D HN 0.679 nan 8.370 nan 0.000 0.496 149 S N 0.544 116.350 115.700 0.177 0.000 2.779 149 S HA 0.264 4.734 4.470 -0.000 0.000 0.293 149 S C -0.078 174.652 174.600 0.216 0.000 1.150 149 S CA -0.890 57.428 58.200 0.197 0.000 1.057 149 S CB 1.191 64.522 63.200 0.218 0.000 1.021 149 S HN 0.042 nan 8.310 nan 0.000 0.485 150 T N 2.337 116.969 114.554 0.130 0.000 2.704 150 T HA 0.210 4.560 4.350 -0.000 0.000 0.271 150 T C -2.152 172.547 174.700 -0.002 0.000 1.000 150 T CA -0.401 61.755 62.100 0.094 0.000 1.216 150 T CB -0.959 67.959 68.868 0.083 0.000 0.961 150 T HN 0.445 nan 8.240 nan 0.000 0.515 151 P HA 0.205 nan 4.420 nan 0.000 0.272 151 P C -1.877 175.304 177.300 -0.197 0.000 1.248 151 P CA -1.249 61.471 63.100 -0.633 0.000 0.799 151 P CB -0.343 30.843 31.700 -0.857 0.000 0.997 152 P HA 0.158 nan 4.420 nan 0.000 0.273 152 P C -2.451 174.827 177.300 -0.036 0.000 1.250 152 P CA -1.119 61.952 63.100 -0.048 0.000 0.793 152 P CB -0.836 30.854 31.700 -0.016 0.000 1.011 153 P HA 0.064 nan 4.420 nan 0.000 0.274 153 P C 0.772 178.053 177.300 -0.032 0.000 1.237 153 P CA 0.508 63.586 63.100 -0.038 0.000 0.793 153 P CB 0.086 31.761 31.700 -0.040 0.000 0.977 154 G N 0.370 109.147 108.800 -0.039 0.000 2.184 154 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 154 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 154 G C 0.301 175.186 174.900 -0.025 0.000 0.975 154 G CA 0.385 45.465 45.100 -0.034 0.000 0.642 154 G HN 0.692 nan 8.290 nan 0.000 0.536 155 T N 0.991 115.539 114.554 -0.009 0.000 2.901 155 T HA 0.541 4.891 4.350 -0.000 0.000 0.301 155 T C 0.761 175.469 174.700 0.013 0.000 1.012 155 T CA 0.276 62.368 62.100 -0.013 0.000 1.135 155 T CB 0.964 69.818 68.868 -0.024 0.000 0.936 155 T HN 0.505 nan 8.240 nan 0.000 0.539 156 R N 1.237 121.717 120.500 -0.033 0.000 2.873 156 R HA 0.739 5.079 4.340 -0.000 0.000 0.264 156 R C -1.169 175.093 176.300 -0.064 0.000 1.026 156 R CA -0.818 55.266 56.100 -0.028 0.000 1.002 156 R CB 1.569 31.848 30.300 -0.036 0.000 1.174 156 R HN 0.369 nan 8.270 nan 0.000 0.488 157 V N 1.670 121.565 119.914 -0.032 0.000 2.376 157 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 157 V C -0.296 175.820 176.094 0.036 0.000 1.015 157 V CA -0.737 61.547 62.300 -0.027 0.000 0.834 157 V CB 1.268 33.100 31.823 0.014 0.000 1.001 157 V HN 0.552 nan 8.190 nan 0.000 0.428 158 R N 3.226 123.745 120.500 0.031 0.000 2.349 158 R HA 0.777 5.117 4.340 -0.000 0.000 0.299 158 R C -0.307 176.045 176.300 0.088 0.000 1.027 158 R CA -0.275 55.853 56.100 0.047 0.000 0.958 158 R CB 1.445 31.760 30.300 0.025 0.000 1.047 158 R HN 0.799 nan 8.270 nan 0.000 0.468 159 A N 5.776 128.631 122.820 0.058 0.000 2.310 159 A HA 0.434 4.754 4.320 -0.000 0.000 0.304 159 A C -0.890 176.680 177.584 -0.023 0.000 1.231 159 A CA -0.669 51.364 52.037 -0.007 0.000 0.799 159 A CB 0.967 19.849 19.000 -0.196 0.000 1.162 159 A HN 0.795 nan 8.150 nan 0.000 0.486 160 M N 2.684 122.281 119.600 -0.006 0.000 2.591 160 M HA 0.783 5.263 4.480 -0.000 0.000 0.306 160 M C -0.858 175.420 176.300 -0.036 0.000 1.190 160 M CA -0.610 54.692 55.300 0.003 0.000 0.889 160 M CB 2.165 34.781 32.600 0.026 0.000 1.728 160 M HN 0.791 nan 8.290 nan 0.000 0.458 161 A N 4.369 127.160 122.820 -0.048 0.000 2.355 161 A HA 0.852 5.172 4.320 -0.000 0.000 0.317 161 A C -1.160 176.328 177.584 -0.160 0.000 1.094 161 A CA -0.749 51.232 52.037 -0.094 0.000 0.764 161 A CB 0.845 19.804 19.000 -0.069 0.000 1.230 161 A HN 0.925 nan 8.150 nan 0.000 0.448 162 I N -1.978 118.489 120.570 -0.171 0.000 2.894 162 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 162 I C -1.556 174.460 176.117 -0.169 0.000 1.188 162 I CA -1.125 60.045 61.300 -0.215 0.000 1.014 162 I CB 1.685 39.633 38.000 -0.087 0.000 1.242 162 I HN 0.490 nan 8.210 nan 0.000 0.430 163 Y N 3.229 123.531 120.300 0.003 0.000 2.480 163 Y HA 0.188 4.738 4.550 -0.000 0.000 0.341 163 Y C 1.616 177.528 175.900 0.019 0.000 1.031 163 Y CA -0.403 57.703 58.100 0.010 0.000 1.295 163 Y CB 0.699 39.183 38.460 0.040 0.000 1.162 163 Y HN 0.693 nan 8.280 nan 0.000 0.523 164 K N 2.275 122.775 120.400 0.166 0.000 2.127 164 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 164 K C -0.069 176.587 176.600 0.095 0.000 1.047 164 K CA 1.365 57.707 56.287 0.092 0.000 0.927 164 K CB 0.115 32.646 32.500 0.053 0.000 0.716 164 K HN 0.717 nan 8.250 nan 0.000 0.450 165 Q N 0.735 120.613 119.800 0.129 0.000 2.288 165 Q HA 0.013 4.353 4.340 -0.000 0.000 0.258 165 Q C 1.126 177.174 176.000 0.081 0.000 0.957 165 Q CA -0.046 55.817 55.803 0.100 0.000 0.919 165 Q CB 1.583 30.401 28.738 0.133 0.000 1.185 165 Q HN 0.350 nan 8.270 nan 0.000 0.408 166 S N 2.633 118.348 115.700 0.025 0.000 2.387 166 S HA -0.283 4.187 4.470 -0.000 0.000 0.230 166 S C 1.574 176.140 174.600 -0.056 0.000 1.035 166 S CA 1.421 59.621 58.200 0.001 0.000 1.014 166 S CB -0.159 63.035 63.200 -0.009 0.000 0.836 166 S HN 0.708 nan 8.310 nan 0.000 0.466 167 Q N 1.436 121.140 119.800 -0.160 0.000 2.234 167 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 167 Q C 0.816 176.544 176.000 -0.454 0.000 0.980 167 Q CA 1.912 57.506 55.803 -0.348 0.000 0.869 167 Q CB -0.838 27.586 28.738 -0.523 0.000 0.912 167 Q HN 0.931 nan 8.270 nan 0.000 0.436 168 H N -1.193 117.896 119.070 0.031 0.000 2.784 168 H HA 0.340 4.896 4.556 -0.000 0.000 0.273 168 H C 1.378 176.811 175.328 0.174 0.000 1.112 168 H CA -0.154 55.936 56.048 0.070 0.000 1.162 168 H CB 0.369 30.118 29.762 -0.022 0.000 1.586 168 H HN 0.045 nan 8.280 nan 0.000 0.548 169 M N 1.113 120.818 119.600 0.176 0.000 2.446 169 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 169 M C 1.554 177.916 176.300 0.103 0.000 1.066 169 M CA 1.523 56.908 55.300 0.142 0.000 1.087 169 M CB 0.109 32.756 32.600 0.078 0.000 1.406 169 M HN 0.417 nan 8.290 nan 0.000 0.459 170 T N -3.187 111.426 114.554 0.098 0.000 3.067 170 T HA 0.084 4.434 4.350 -0.000 0.000 0.257 170 T C 0.690 175.442 174.700 0.087 0.000 1.105 170 T CA -0.121 62.024 62.100 0.074 0.000 1.104 170 T CB -0.070 68.829 68.868 0.051 0.000 0.925 170 T HN 0.428 nan 8.240 nan 0.000 0.498 171 E N 1.046 121.333 120.200 0.145 0.000 2.373 171 E HA 0.360 4.710 4.350 -0.000 0.000 0.263 171 E C -0.899 175.747 176.600 0.077 0.000 1.073 171 E CA -0.569 55.920 56.400 0.148 0.000 0.894 171 E CB 1.044 30.905 29.700 0.267 0.000 1.008 171 E HN 0.093 nan 8.360 nan 0.000 0.420 172 V N 3.809 123.730 119.914 0.012 0.000 2.461 172 V HA 0.089 4.209 4.120 -0.000 0.000 0.275 172 V C -0.069 175.907 176.094 -0.196 0.000 1.047 172 V CA -0.633 61.604 62.300 -0.104 0.000 0.955 172 V CB 1.311 33.065 31.823 -0.115 0.000 0.988 172 V HN 0.434 nan 8.190 nan 0.000 0.471 173 V N 7.760 127.446 119.914 -0.380 0.000 2.427 173 V HA 0.430 4.550 4.120 -0.000 0.000 0.268 173 V C 0.524 176.432 176.094 -0.310 0.000 1.046 173 V CA -0.073 61.953 62.300 -0.456 0.000 0.970 173 V CB -0.059 31.412 31.823 -0.587 0.000 1.001 173 V HN 1.065 nan 8.190 nan 0.000 0.476 174 R N 4.069 124.459 120.500 -0.184 0.000 2.870 174 R HA 0.685 5.025 4.340 -0.000 0.000 0.262 174 R C -0.826 175.458 176.300 -0.027 0.000 1.112 174 R CA -1.282 54.710 56.100 -0.180 0.000 0.976 174 R CB 1.684 31.819 30.300 -0.276 0.000 1.261 174 R HN 0.389 nan 8.270 nan 0.000 0.453 175 R N 0.219 120.724 120.500 0.008 0.000 2.582 175 R HA 0.244 4.584 4.340 -0.000 0.000 0.271 175 R C 0.447 176.776 176.300 0.048 0.000 1.078 175 R CA -0.340 55.802 56.100 0.070 0.000 1.127 175 R CB 0.537 30.898 30.300 0.102 0.000 1.038 175 R HN 0.764 nan 8.270 nan 0.000 0.500 176 C N 1.143 120.471 119.300 0.047 0.000 2.700 176 C HA 0.188 4.648 4.460 -0.000 0.000 0.397 176 C C -1.127 173.876 174.990 0.022 0.000 1.301 176 C CA -1.459 57.557 59.018 -0.002 0.000 2.219 176 C CB 0.436 28.122 27.740 -0.090 0.000 2.699 176 C HN 0.625 nan 8.230 nan 0.000 0.669 177 P HA -0.186 nan 4.420 nan 0.000 0.217 177 P C 1.563 178.906 177.300 0.070 0.000 1.148 177 P CA 1.928 65.048 63.100 0.033 0.000 0.828 177 P CB -0.382 31.331 31.700 0.022 0.000 0.783 178 H N -1.123 117.931 119.070 -0.027 0.000 2.294 178 H HA -0.061 4.495 4.556 -0.000 0.000 0.306 178 H C 1.845 177.241 175.328 0.114 0.000 1.065 178 H CA 1.410 57.464 56.048 0.011 0.000 1.343 178 H CB -0.559 29.178 29.762 -0.042 0.000 1.396 178 H HN 0.238 nan 8.280 nan 0.000 0.506 179 H N 0.311 119.361 119.070 -0.034 0.000 2.457 179 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 179 H C 1.908 177.178 175.328 -0.098 0.000 1.092 179 H CA 1.101 57.088 56.048 -0.102 0.000 1.309 179 H CB 0.180 29.969 29.762 0.045 0.000 1.382 179 H HN 0.661 nan 8.280 nan 0.000 0.535 180 E N 1.305 121.547 120.200 0.070 0.000 2.511 180 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 180 E C 1.156 177.747 176.600 -0.014 0.000 1.066 180 E CA 0.217 56.634 56.400 0.028 0.000 0.871 180 E CB 0.219 29.940 29.700 0.035 0.000 0.863 180 E HN 0.397 nan 8.360 nan 0.000 0.520 181 R N -0.062 120.402 120.500 -0.060 0.000 2.543 181 R HA 0.281 4.621 4.340 -0.000 0.000 0.323 181 R C -0.451 175.785 176.300 -0.107 0.000 1.002 181 R CA -0.407 55.651 56.100 -0.071 0.000 1.106 181 R CB 0.572 30.837 30.300 -0.058 0.000 1.280 181 R HN 0.134 nan 8.270 nan 0.000 0.549 182 C N 0.507 119.731 119.300 -0.125 0.000 2.398 182 C HA 0.230 4.690 4.460 -0.000 0.000 0.364 182 C C 1.572 176.523 174.990 -0.065 0.000 1.219 182 C CA -0.435 58.512 59.018 -0.119 0.000 2.312 182 C CB 1.571 29.221 27.740 -0.149 0.000 2.428 182 C HN 0.354 nan 8.230 nan 0.000 0.564 183 S N 1.226 116.898 115.700 -0.048 0.000 2.967 183 S HA -0.014 4.456 4.470 -0.000 0.000 0.254 183 S C 0.568 175.151 174.600 -0.029 0.000 1.089 183 S CA 0.118 58.300 58.200 -0.029 0.000 1.183 183 S CB -0.837 62.353 63.200 -0.017 0.000 0.848 183 S HN 0.883 nan 8.310 nan 0.000 0.477 184 D N 0.046 120.422 120.400 -0.040 0.000 2.395 184 D HA 0.063 4.703 4.640 -0.000 0.000 0.226 184 D C 0.305 176.587 176.300 -0.030 0.000 1.146 184 D CA -0.200 53.779 54.000 -0.035 0.000 0.830 184 D CB -0.069 40.699 40.800 -0.053 0.000 0.958 184 D HN 0.111 nan 8.370 nan 0.000 0.501 185 S N 1.286 116.969 115.700 -0.029 0.000 2.414 185 S HA -0.005 4.465 4.470 -0.000 0.000 0.290 185 S C 1.181 175.770 174.600 -0.019 0.000 1.160 185 S CA -0.590 57.592 58.200 -0.031 0.000 1.069 185 S CB 0.253 63.436 63.200 -0.029 0.000 1.012 185 S HN 0.293 nan 8.310 nan 0.000 0.510 186 D N 4.258 124.647 120.400 -0.017 0.000 2.351 186 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 186 D C 1.409 177.712 176.300 0.006 0.000 0.968 186 D CA 1.094 55.096 54.000 0.003 0.000 0.899 186 D CB -0.431 40.381 40.800 0.021 0.000 0.907 186 D HN 0.881 nan 8.370 nan 0.000 0.514 187 G N 0.293 109.089 108.800 -0.006 0.000 2.284 187 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 187 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 187 G C 1.054 175.958 174.900 0.008 0.000 1.009 187 G CA 0.259 45.360 45.100 0.000 0.000 0.625 187 G HN 0.395 nan 8.290 nan 0.000 0.501 188 L N 0.700 121.938 121.223 0.026 0.000 2.362 188 L HA 0.616 4.956 4.340 -0.000 0.000 0.204 188 L C 1.861 178.723 176.870 -0.015 0.000 1.060 188 L CA 0.705 55.594 54.840 0.083 0.000 0.827 188 L CB -0.182 41.988 42.059 0.185 0.000 1.027 188 L HN 0.403 nan 8.230 nan 0.000 0.474 189 A N 1.155 123.844 122.820 -0.218 0.000 2.409 189 A HA 0.430 4.750 4.320 -0.000 0.000 0.267 189 A C -2.316 174.999 177.584 -0.449 0.000 1.127 189 A CA -1.032 50.497 52.037 -0.847 0.000 0.795 189 A CB -0.418 18.158 19.000 -0.707 0.000 1.061 189 A HN -0.048 nan 8.150 nan 0.000 0.502 190 P HA 0.128 nan 4.420 nan 0.000 0.271 190 P C -1.806 175.467 177.300 -0.045 0.000 1.218 190 P CA -1.103 61.932 63.100 -0.109 0.000 0.780 190 P CB 0.386 32.132 31.700 0.076 0.000 0.901 191 P HA -0.128 nan 4.420 nan 0.000 0.231 191 P C 0.242 177.562 177.300 0.033 0.000 1.158 191 P CA 1.321 64.420 63.100 -0.002 0.000 0.763 191 P CB 0.234 31.930 31.700 -0.007 0.000 0.805 192 Q N -2.223 117.613 119.800 0.058 0.000 2.247 192 Q HA 0.130 4.470 4.340 -0.000 0.000 0.211 192 Q C 0.671 176.729 176.000 0.097 0.000 0.861 192 Q CA 0.101 55.949 55.803 0.076 0.000 0.949 192 Q CB -0.294 28.516 28.738 0.120 0.000 1.115 192 Q HN 0.420 nan 8.270 nan 0.000 0.507 193 H N 0.890 120.019 119.070 0.098 0.000 2.646 193 H HA 0.095 4.651 4.556 -0.000 0.000 0.325 193 H C 0.685 176.045 175.328 0.053 0.000 1.075 193 H CA 0.070 56.189 56.048 0.119 0.000 1.421 193 H CB 1.620 31.359 29.762 -0.037 0.000 1.461 193 H HN 0.179 nan 8.280 nan 0.000 0.525 194 L N 4.291 125.608 121.223 0.156 0.000 1.993 194 L HA 0.050 4.390 4.340 -0.000 0.000 0.206 194 L C 0.645 177.541 176.870 0.043 0.000 1.074 194 L CA 0.949 55.856 54.840 0.113 0.000 0.746 194 L CB 0.162 42.286 42.059 0.108 0.000 0.896 194 L HN 0.478 nan 8.230 nan 0.000 0.435 195 I N 0.627 121.175 120.570 -0.036 0.000 2.529 195 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 195 I C 0.063 176.160 176.117 -0.033 0.000 1.082 195 I CA 0.229 61.370 61.300 -0.265 0.000 1.406 195 I CB 0.670 38.461 38.000 -0.350 0.000 1.405 195 I HN 0.269 nan 8.210 nan 0.000 0.548 196 R N 3.727 124.214 120.500 -0.021 0.000 2.855 196 R HA 0.784 5.124 4.340 -0.000 0.000 0.266 196 R C -1.562 174.915 176.300 0.296 0.000 1.034 196 R CA -0.985 55.239 56.100 0.207 0.000 0.944 196 R CB 2.522 32.905 30.300 0.139 0.000 1.219 196 R HN 0.303 nan 8.270 nan 0.000 0.474 197 V N 0.888 120.984 119.914 0.303 0.000 2.540 197 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 197 V C -0.576 175.606 176.094 0.146 0.000 1.035 197 V CA -0.640 61.791 62.300 0.217 0.000 0.873 197 V CB 1.745 33.626 31.823 0.095 0.000 0.992 197 V HN 0.678 nan 8.190 nan 0.000 0.428 198 E N 2.846 123.117 120.200 0.119 0.000 2.158 198 E HA 0.543 4.893 4.350 -0.000 0.000 0.271 198 E C 0.572 177.207 176.600 0.058 0.000 0.911 198 E CA 0.228 56.694 56.400 0.111 0.000 0.767 198 E CB 1.437 31.229 29.700 0.153 0.000 1.120 198 E HN 1.059 nan 8.360 nan 0.000 0.405 199 G N 4.490 113.308 108.800 0.031 0.000 2.248 199 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 199 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 199 G C -0.344 174.517 174.900 -0.065 0.000 1.082 199 G CA 0.280 45.370 45.100 -0.016 0.000 0.863 199 G HN 0.535 nan 8.290 nan 0.000 0.495 200 N N -0.052 118.616 118.700 -0.053 0.000 2.675 200 N HA 0.238 4.978 4.740 -0.000 0.000 0.254 200 N C 1.559 177.032 175.510 -0.062 0.000 1.224 200 N CA -0.521 52.482 53.050 -0.078 0.000 0.777 200 N CB 0.598 39.024 38.487 -0.102 0.000 1.256 200 N HN 0.107 nan 8.380 nan 0.000 0.531 201 L N 1.341 122.533 121.223 -0.052 0.000 2.137 201 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 201 L C 1.657 178.495 176.870 -0.053 0.000 1.085 201 L CA 1.208 56.023 54.840 -0.041 0.000 0.760 201 L CB -0.116 41.921 42.059 -0.037 0.000 0.893 201 L HN 0.261 nan 8.230 nan 0.000 0.434 202 R N -0.052 120.406 120.500 -0.071 0.000 2.547 202 R HA 0.150 4.490 4.340 -0.000 0.000 0.258 202 R C -0.049 176.186 176.300 -0.109 0.000 1.115 202 R CA -0.256 55.796 56.100 -0.080 0.000 1.152 202 R CB 0.102 30.354 30.300 -0.079 0.000 1.221 202 R HN 0.080 nan 8.270 nan 0.000 0.539 203 V N 1.188 121.022 119.914 -0.134 0.000 2.583 203 V HA 0.120 4.240 4.120 -0.000 0.000 0.287 203 V C -0.222 175.689 176.094 -0.305 0.000 1.051 203 V CA -0.175 61.982 62.300 -0.238 0.000 1.010 203 V CB 1.465 33.117 31.823 -0.286 0.000 0.988 203 V HN 0.290 nan 8.190 nan 0.000 0.478 204 E N 5.238 125.214 120.200 -0.373 0.000 2.224 204 E HA 0.369 4.719 4.350 -0.000 0.000 0.265 204 E C -1.967 174.380 176.600 -0.422 0.000 0.878 204 E CA -0.680 55.538 56.400 -0.304 0.000 0.759 204 E CB 1.431 31.039 29.700 -0.152 0.000 1.164 204 E HN 0.734 nan 8.360 nan 0.000 0.414 205 Y N 3.320 123.542 120.300 -0.131 0.000 2.341 205 Y HA 0.308 4.858 4.550 -0.000 0.000 0.340 205 Y C -0.086 175.724 175.900 -0.150 0.000 0.997 205 Y CA -0.778 57.179 58.100 -0.238 0.000 1.149 205 Y CB 1.111 39.322 38.460 -0.415 0.000 1.171 205 Y HN 0.439 nan 8.280 nan 0.000 0.494 206 L N 4.512 125.758 121.223 0.038 0.000 2.296 206 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 206 L C -0.552 176.389 176.870 0.118 0.000 1.023 206 L CA -0.331 54.546 54.840 0.062 0.000 0.812 206 L CB 0.976 43.057 42.059 0.036 0.000 1.223 206 L HN 0.540 nan 8.230 nan 0.000 0.421 207 D N 3.983 124.424 120.400 0.068 0.000 2.638 207 D HA 0.056 4.696 4.640 -0.000 0.000 0.245 207 D C -0.584 175.728 176.300 0.021 0.000 1.176 207 D CA -0.064 53.949 54.000 0.021 0.000 0.996 207 D CB 0.369 41.161 40.800 -0.012 0.000 1.012 207 D HN 0.578 nan 8.370 nan 0.000 0.515 208 D N 1.783 122.202 120.400 0.031 0.000 2.536 208 D HA -0.119 4.521 4.640 -0.000 0.000 0.260 208 D C 1.603 177.844 176.300 -0.098 0.000 1.270 208 D CA 0.226 54.213 54.000 -0.022 0.000 0.934 208 D CB 0.616 41.410 40.800 -0.011 0.000 1.129 208 D HN 0.411 nan 8.370 nan 0.000 0.533 209 R N 2.936 123.363 120.500 -0.123 0.000 2.237 209 R HA -0.094 4.246 4.340 -0.000 0.000 0.219 209 R C 1.080 177.112 176.300 -0.447 0.000 1.080 209 R CA 0.892 56.871 56.100 -0.202 0.000 0.995 209 R CB -0.155 30.082 30.300 -0.105 0.000 0.875 209 R HN 0.405 nan 8.270 nan 0.000 0.462 210 N N 0.373 118.849 118.700 -0.373 0.000 2.368 210 N HA -0.067 4.673 4.740 -0.000 0.000 0.178 210 N C 1.174 176.363 175.510 -0.534 0.000 1.021 210 N CA 1.393 54.197 53.050 -0.410 0.000 0.875 210 N CB 0.306 38.675 38.487 -0.196 0.000 1.020 210 N HN 0.362 nan 8.380 nan 0.000 0.433 211 T N -2.620 111.724 114.554 -0.350 0.000 3.060 211 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 211 T C 0.560 175.271 174.700 0.017 0.000 1.079 211 T CA -0.116 61.897 62.100 -0.145 0.000 1.013 211 T CB -0.213 68.640 68.868 -0.025 0.000 0.975 211 T HN 0.197 nan 8.240 nan 0.000 0.518 212 F N -0.626 119.355 119.950 0.051 0.000 2.778 212 F HA -0.188 4.339 4.527 -0.000 0.000 0.399 212 F C 0.808 176.689 175.800 0.135 0.000 0.604 212 F CA 0.147 58.194 58.000 0.077 0.000 1.106 212 F CB -1.900 37.127 39.000 0.046 0.000 1.643 212 F HN 0.207 nan 8.300 nan 0.000 0.290 213 R N 0.857 121.494 120.500 0.228 0.000 2.756 213 R HA 0.260 4.600 4.340 -0.000 0.000 0.264 213 R C 0.103 176.597 176.300 0.324 0.000 1.026 213 R CA 0.515 56.730 56.100 0.191 0.000 1.121 213 R CB 0.194 30.555 30.300 0.102 0.000 0.999 213 R HN 0.328 nan 8.270 nan 0.000 0.449 214 H N 0.185 119.268 119.070 0.021 0.000 2.472 214 H HA 0.516 5.072 4.556 -0.000 0.000 0.338 214 H C -0.383 175.069 175.328 0.206 0.000 1.133 214 H CA -0.668 55.430 56.048 0.084 0.000 1.216 214 H CB 1.797 31.399 29.762 -0.266 0.000 1.497 214 H HN 0.740 nan 8.280 nan 0.000 0.500 215 S N 1.357 117.329 115.700 0.454 0.000 2.611 215 S HA 0.456 4.926 4.470 -0.000 0.000 0.268 215 S C -1.471 173.215 174.600 0.144 0.000 1.156 215 S CA -0.905 57.435 58.200 0.232 0.000 0.817 215 S CB 1.948 65.223 63.200 0.125 0.000 1.122 215 S HN 0.406 nan 8.310 nan 0.000 0.466 216 V N 1.106 121.050 119.914 0.050 0.000 2.623 216 V HA 0.802 4.922 4.120 -0.000 0.000 0.304 216 V C -1.533 174.511 176.094 -0.083 0.000 1.054 216 V CA -0.396 61.849 62.300 -0.091 0.000 0.882 216 V CB 1.419 33.218 31.823 -0.039 0.000 1.002 216 V HN 1.092 nan 8.190 nan 0.000 0.424 217 V N 6.277 126.095 119.914 -0.161 0.000 2.823 217 V HA 0.862 4.982 4.120 -0.000 0.000 0.312 217 V C -0.404 175.617 176.094 -0.121 0.000 1.072 217 V CA -0.566 61.681 62.300 -0.088 0.000 0.937 217 V CB 1.839 33.622 31.823 -0.067 0.000 1.013 217 V HN 1.103 nan 8.190 nan 0.000 0.430 218 V N 0.762 120.639 119.914 -0.063 0.000 2.888 218 V HA 0.679 4.799 4.120 -0.000 0.000 0.309 218 V C -3.061 173.005 176.094 -0.046 0.000 1.114 218 V CA -2.815 59.440 62.300 -0.075 0.000 0.940 218 V CB 1.973 33.751 31.823 -0.075 0.000 1.021 218 V HN 0.676 nan 8.190 nan 0.000 0.426 219 P HA 0.114 nan 4.420 nan 0.000 0.262 219 P C -0.899 176.380 177.300 -0.035 0.000 1.199 219 P CA 0.332 63.403 63.100 -0.049 0.000 0.763 219 P CB -0.168 31.486 31.700 -0.075 0.000 0.790 220 Y N 4.125 124.353 120.300 -0.120 0.000 2.610 220 Y HA 0.071 4.621 4.550 -0.000 0.000 0.332 220 Y C 0.239 176.061 175.900 -0.129 0.000 1.201 220 Y CA 0.118 58.137 58.100 -0.134 0.000 1.465 220 Y CB 0.333 38.697 38.460 -0.160 0.000 1.283 220 Y HN 0.416 nan 8.280 nan 0.000 0.563 221 E N 7.919 127.623 120.200 -0.827 0.000 2.238 221 E HA 0.338 4.688 4.350 -0.000 0.000 0.267 221 E C -2.656 173.330 176.600 -1.023 0.000 0.887 221 E CA -2.491 53.438 56.400 -0.786 0.000 0.769 221 E CB 1.673 31.143 29.700 -0.383 0.000 1.187 221 E HN 0.458 nan 8.360 nan 0.000 0.416 222 P HA 0.124 nan 4.420 nan 0.000 0.271 222 P C -2.576 174.577 177.300 -0.245 0.000 1.218 222 P CA -1.578 61.276 63.100 -0.410 0.000 0.780 222 P CB -0.170 31.377 31.700 -0.256 0.000 0.901 223 P HA 0.020 nan 4.420 nan 0.000 0.255 223 P C -0.259 176.967 177.300 -0.123 0.000 1.173 223 P CA 0.726 63.740 63.100 -0.142 0.000 0.780 223 P CB -0.126 31.500 31.700 -0.124 0.000 0.758 224 E N 1.592 121.715 120.200 -0.129 0.000 2.467 224 E HA 0.053 4.403 4.350 -0.000 0.000 0.264 224 E C 0.175 176.730 176.600 -0.075 0.000 1.020 224 E CA -0.182 56.156 56.400 -0.102 0.000 0.945 224 E CB -0.003 29.637 29.700 -0.100 0.000 0.942 224 E HN 0.276 nan 8.360 nan 0.000 0.449 225 V N 1.076 120.955 119.914 -0.059 0.000 2.584 225 V HA 0.320 4.440 4.120 -0.000 0.000 0.303 225 V C 1.373 177.447 176.094 -0.033 0.000 1.035 225 V CA 0.769 63.045 62.300 -0.040 0.000 1.172 225 V CB -0.185 31.618 31.823 -0.033 0.000 0.896 225 V HN 0.899 nan 8.190 nan 0.000 0.486 226 G N 2.455 111.242 108.800 -0.022 0.000 2.352 226 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.204 226 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.204 226 G C 0.354 175.249 174.900 -0.008 0.000 1.004 226 G CA 0.232 45.325 45.100 -0.012 0.000 0.648 226 G HN 1.390 nan 8.290 nan 0.000 0.491 227 S N -0.120 115.563 115.700 -0.028 0.000 2.568 227 S HA 0.603 5.073 4.470 -0.000 0.000 0.302 227 S C 0.074 174.641 174.600 -0.055 0.000 1.082 227 S CA 0.261 58.438 58.200 -0.038 0.000 1.009 227 S CB 1.649 64.801 63.200 -0.079 0.000 1.069 227 S HN 0.157 nan 8.310 nan 0.000 0.500 228 D N 0.718 121.089 120.400 -0.047 0.000 2.369 228 D HA 0.218 4.858 4.640 -0.000 0.000 0.211 228 D C 0.201 176.299 176.300 -0.336 0.000 1.077 228 D CA 0.181 54.160 54.000 -0.034 0.000 0.842 228 D CB 0.159 41.102 40.800 0.240 0.000 0.947 228 D HN 0.576 nan 8.370 nan 0.000 0.509 229 C N -1.770 117.172 119.300 -0.598 0.000 3.171 229 C HA 0.751 5.211 4.460 -0.000 0.000 0.308 229 C C -0.253 174.443 174.990 -0.491 0.000 1.334 229 C CA -0.899 57.590 59.018 -0.883 0.000 1.473 229 C CB 1.433 27.936 27.740 -2.060 0.000 1.866 229 C HN 0.006 nan 8.230 nan 0.000 0.465 230 T N 2.570 116.901 114.554 -0.372 0.000 2.733 230 T HA 0.507 4.857 4.350 -0.000 0.000 0.294 230 T C 0.098 174.658 174.700 -0.232 0.000 0.956 230 T CA 0.134 62.107 62.100 -0.212 0.000 0.987 230 T CB 0.711 69.562 68.868 -0.027 0.000 0.920 230 T HN 0.854 nan 8.240 nan 0.000 0.470 231 T N 4.648 119.072 114.554 -0.216 0.000 2.799 231 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 231 T C 0.214 174.791 174.700 -0.206 0.000 0.973 231 T CA -0.496 61.494 62.100 -0.183 0.000 1.035 231 T CB 0.419 69.219 68.868 -0.113 0.000 0.932 231 T HN 0.437 nan 8.240 nan 0.000 0.469 232 I N 2.504 122.950 120.570 -0.206 0.000 2.474 232 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 232 I C 0.090 176.064 176.117 -0.238 0.000 1.005 232 I CA -0.924 60.182 61.300 -0.323 0.000 1.113 232 I CB 1.634 39.355 38.000 -0.464 0.000 1.289 232 I HN 0.626 nan 8.210 nan 0.000 0.436 233 H N 5.569 124.450 119.070 -0.315 0.000 2.594 233 H HA 0.346 4.902 4.556 -0.000 0.000 0.304 233 H C -1.222 174.015 175.328 -0.152 0.000 1.068 233 H CA -0.599 55.345 56.048 -0.174 0.000 1.308 233 H CB 0.815 30.538 29.762 -0.066 0.000 1.409 233 H HN 0.368 nan 8.280 nan 0.000 0.460 234 Y N 1.649 122.064 120.300 0.192 0.000 2.496 234 Y HA 0.279 4.829 4.550 0.000 0.000 0.331 234 Y C 0.309 176.269 175.900 0.099 0.000 1.140 234 Y CA -1.187 56.979 58.100 0.111 0.000 1.166 234 Y CB 1.330 39.861 38.460 0.119 0.000 1.249 234 Y HN 0.628 nan 8.280 nan 0.000 0.479 235 N N 1.177 119.988 118.700 0.185 0.000 2.397 235 N HA 0.200 4.940 4.740 -0.000 0.000 0.291 235 N C -1.923 173.589 175.510 0.003 0.000 1.065 235 N CA -0.742 52.397 53.050 0.149 0.000 0.884 235 N CB 1.430 39.997 38.487 0.134 0.000 1.551 235 N HN 0.451 nan 8.380 nan 0.000 0.487 236 Y N 1.229 121.608 120.300 0.131 0.000 2.323 236 Y HA 0.335 4.885 4.550 -0.000 0.000 0.331 236 Y C 1.199 177.145 175.900 0.077 0.000 1.092 236 Y CA -0.614 57.546 58.100 0.100 0.000 1.150 236 Y CB 1.117 39.632 38.460 0.093 0.000 1.200 236 Y HN 0.336 nan 8.280 nan 0.000 0.472 237 M N 3.210 122.923 119.600 0.187 0.000 2.866 237 M HA 0.248 4.728 4.480 -0.000 0.000 0.319 237 M C -0.807 175.590 176.300 0.161 0.000 1.244 237 M CA -0.122 55.238 55.300 0.100 0.000 0.974 237 M CB -0.243 32.384 32.600 0.044 0.000 1.291 237 M HN 0.584 nan 8.290 nan 0.000 0.513 238 C N 1.433 120.885 119.300 0.254 0.000 3.050 238 C HA 0.381 4.841 4.460 -0.000 0.000 0.416 238 C C -0.925 174.208 174.990 0.238 0.000 0.994 238 C CA -0.984 58.260 59.018 0.376 0.000 1.222 238 C CB 0.701 28.620 27.740 0.299 0.000 1.612 238 C HN 0.571 nan 8.230 nan 0.000 0.550 239 N N 2.877 121.719 118.700 0.236 0.000 2.479 239 N HA 0.065 4.805 4.740 -0.000 0.000 0.257 239 N C 1.217 176.764 175.510 0.061 0.000 1.232 239 N CA 0.706 53.830 53.050 0.124 0.000 0.920 239 N CB 1.328 39.888 38.487 0.120 0.000 1.105 239 N HN 0.921 nan 8.380 nan 0.000 0.444 240 S N -0.969 114.743 115.700 0.019 0.000 2.660 240 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 240 S C 1.528 176.114 174.600 -0.022 0.000 0.966 240 S CA 0.450 58.645 58.200 -0.008 0.000 0.940 240 S CB -0.252 62.922 63.200 -0.044 0.000 0.773 240 S HN 0.616 nan 8.310 nan 0.000 0.535 241 S N -0.016 115.677 115.700 -0.011 0.000 2.486 241 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 241 S C 1.731 176.304 174.600 -0.045 0.000 1.011 241 S CA 0.363 58.547 58.200 -0.026 0.000 0.921 241 S CB -1.036 62.157 63.200 -0.012 0.000 0.785 241 S HN 0.610 nan 8.310 nan 0.000 0.517 242 C N 1.560 120.833 119.300 -0.045 0.000 2.422 242 C HA 0.222 4.682 4.460 -0.000 0.000 0.286 242 C C 2.222 177.166 174.990 -0.077 0.000 1.412 242 C CA 0.682 59.653 59.018 -0.079 0.000 1.786 242 C CB -1.455 26.219 27.740 -0.111 0.000 1.835 242 C HN 0.621 nan 8.230 nan 0.000 0.533 243 M N -0.836 118.718 119.600 -0.077 0.000 2.306 243 M HA 0.235 4.715 4.480 -0.000 0.000 0.292 243 M C 1.445 177.658 176.300 -0.146 0.000 1.018 243 M CA 0.730 55.962 55.300 -0.114 0.000 1.007 243 M CB 0.733 33.258 32.600 -0.126 0.000 1.510 243 M HN 0.407 nan 8.290 nan 0.000 0.537 244 G N -1.293 107.440 108.800 -0.112 0.000 4.474 244 G HA2 0.291 4.251 3.960 -0.000 0.000 0.202 244 G HA3 0.291 4.251 3.960 -0.000 0.000 0.202 244 G C 0.759 175.614 174.900 -0.075 0.000 0.708 244 G CA 0.187 45.222 45.100 -0.109 0.000 0.806 244 G HN 0.417 nan 8.290 nan 0.000 0.508 245 G N 1.729 110.493 108.800 -0.060 0.000 4.608 245 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.352 245 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.352 245 G C 1.374 176.253 174.900 -0.036 0.000 1.395 245 G CA 1.116 46.191 45.100 -0.041 0.000 1.148 245 G HN 0.571 nan 8.290 nan 0.000 0.804 246 M N 2.635 122.214 119.600 -0.036 0.000 2.834 246 M HA 0.064 4.544 4.480 -0.000 0.000 0.208 246 M C 1.213 177.493 176.300 -0.034 0.000 1.062 246 M CA 0.951 56.234 55.300 -0.028 0.000 1.049 246 M CB -1.764 30.821 32.600 -0.026 0.000 1.768 246 M HN 0.690 nan 8.290 nan 0.000 0.506 247 N N 1.095 119.768 118.700 -0.045 0.000 2.756 247 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 247 N C 0.602 176.072 175.510 -0.066 0.000 1.062 247 N CA 0.304 53.322 53.050 -0.054 0.000 0.696 247 N CB -0.227 38.237 38.487 -0.038 0.000 0.946 247 N HN 0.414 nan 8.380 nan 0.000 0.548 248 R N 0.178 120.624 120.500 -0.090 0.000 2.090 248 R HA 0.058 4.398 4.340 -0.000 0.000 0.228 248 R C 0.410 176.603 176.300 -0.180 0.000 1.110 248 R CA 0.891 56.923 56.100 -0.114 0.000 0.973 248 R CB 0.076 30.297 30.300 -0.132 0.000 0.869 248 R HN 0.219 nan 8.270 nan 0.000 0.440 249 R N 1.532 121.896 120.500 -0.227 0.000 2.402 249 R HA 0.309 4.649 4.340 -0.000 0.000 0.290 249 R C -2.420 173.785 176.300 -0.159 0.000 1.321 249 R CA -2.043 53.849 56.100 -0.347 0.000 1.283 249 R CB 1.316 31.259 30.300 -0.596 0.000 1.111 249 R HN 0.096 nan 8.270 nan 0.000 0.578 250 P HA 0.237 nan 4.420 nan 0.000 0.281 250 P C -0.265 177.101 177.300 0.109 0.000 1.252 250 P CA -0.390 62.709 63.100 -0.001 0.000 0.778 250 P CB 1.000 32.692 31.700 -0.012 0.000 0.895 251 I N 3.716 124.327 120.570 0.069 0.000 2.488 251 I HA 0.357 4.527 4.170 -0.000 0.000 0.299 251 I C 0.246 176.333 176.117 -0.050 0.000 0.984 251 I CA -0.705 60.637 61.300 0.070 0.000 1.250 251 I CB 1.166 39.185 38.000 0.033 0.000 1.389 251 I HN 0.198 nan 8.210 nan 0.000 0.488 252 L N 4.527 125.707 121.223 -0.071 0.000 2.376 252 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 252 L C -0.437 176.323 176.870 -0.183 0.000 0.987 252 L CA 0.079 54.843 54.840 -0.127 0.000 0.828 252 L CB 1.678 43.705 42.059 -0.053 0.000 1.249 252 L HN 0.600 nan 8.230 nan 0.000 0.409 253 T N 6.025 120.357 114.554 -0.369 0.000 2.817 253 T HA 0.503 4.853 4.350 -0.000 0.000 0.293 253 T C -0.069 174.504 174.700 -0.212 0.000 0.964 253 T CA -0.081 61.792 62.100 -0.379 0.000 1.085 253 T CB 0.472 68.902 68.868 -0.730 0.000 0.921 253 T HN 0.272 nan 8.240 nan 0.000 0.502 254 I N 4.898 125.435 120.570 -0.055 0.000 2.354 254 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 254 I C -0.306 175.891 176.117 0.132 0.000 1.007 254 I CA -0.779 60.559 61.300 0.062 0.000 1.167 254 I CB 1.156 39.186 38.000 0.050 0.000 1.320 254 I HN 0.454 nan 8.210 nan 0.000 0.458 255 I N 6.154 126.877 120.570 0.254 0.000 2.297 255 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 255 I C 0.537 176.843 176.117 0.314 0.000 1.033 255 I CA -0.033 61.463 61.300 0.326 0.000 1.253 255 I CB 0.958 39.248 38.000 0.483 0.000 1.396 255 I HN 0.429 nan 8.210 nan 0.000 0.476 256 T N 7.177 121.840 114.554 0.182 0.000 2.859 256 T HA 0.507 4.857 4.350 -0.000 0.000 0.281 256 T C -0.340 174.323 174.700 -0.062 0.000 1.005 256 T CA -0.491 61.665 62.100 0.094 0.000 1.025 256 T CB 2.069 70.976 68.868 0.065 0.000 0.977 256 T HN 0.279 nan 8.240 nan 0.000 0.458 257 L N 4.292 125.394 121.223 -0.201 0.000 2.324 257 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 257 L C -0.301 176.452 176.870 -0.196 0.000 1.012 257 L CA -0.292 54.315 54.840 -0.389 0.000 0.859 257 L CB 0.297 41.836 42.059 -0.867 0.000 1.224 257 L HN 0.755 nan 8.230 nan 0.000 0.429 258 E N 1.528 121.647 120.200 -0.136 0.000 2.336 258 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 258 E C -1.157 175.400 176.600 -0.071 0.000 0.906 258 E CA -1.018 55.339 56.400 -0.071 0.000 0.781 258 E CB 1.537 31.218 29.700 -0.033 0.000 1.261 258 E HN 0.540 nan 8.360 nan 0.000 0.436 259 D N 0.686 121.061 120.400 -0.042 0.000 2.376 259 D HA -0.020 4.620 4.640 -0.000 0.000 0.268 259 D C 1.193 177.477 176.300 -0.028 0.000 1.252 259 D CA 0.114 54.092 54.000 -0.035 0.000 1.041 259 D CB 0.174 40.966 40.800 -0.012 0.000 1.109 259 D HN 0.419 nan 8.370 nan 0.000 0.552 260 S N -0.756 114.931 115.700 -0.022 0.000 2.348 260 S HA -0.220 4.250 4.470 -0.000 0.000 0.221 260 S C 2.020 176.610 174.600 -0.017 0.000 1.033 260 S CA 1.337 59.525 58.200 -0.021 0.000 1.010 260 S CB -1.130 62.059 63.200 -0.018 0.000 0.891 260 S HN 0.423 nan 8.310 nan 0.000 0.442 261 S N 1.179 116.872 115.700 -0.011 0.000 2.370 261 S HA 0.260 4.730 4.470 -0.000 0.000 0.226 261 S C 1.427 176.021 174.600 -0.010 0.000 1.033 261 S CA 1.192 59.386 58.200 -0.009 0.000 1.011 261 S CB -0.781 62.416 63.200 -0.004 0.000 0.852 261 S HN 1.375 nan 8.310 nan 0.000 0.457 262 G N 1.552 110.346 108.800 -0.009 0.000 2.338 262 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.115 262 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.115 262 G C -0.628 174.271 174.900 -0.002 0.000 1.053 262 G CA -0.734 44.361 45.100 -0.009 0.000 0.733 262 G HN 0.312 nan 8.290 nan 0.000 0.482 263 N N -0.197 118.506 118.700 0.003 0.000 2.443 263 N HA 0.567 5.307 4.740 -0.000 0.000 0.293 263 N C -0.111 175.415 175.510 0.027 0.000 1.159 263 N CA -0.693 52.366 53.050 0.014 0.000 0.904 263 N CB 2.100 40.599 38.487 0.020 0.000 1.214 263 N HN 0.278 nan 8.380 nan 0.000 0.513 264 L N 1.759 123.006 121.223 0.039 0.000 2.462 264 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 264 L C 0.449 177.418 176.870 0.166 0.000 1.166 264 L CA 0.626 55.515 54.840 0.082 0.000 0.880 264 L CB -0.019 42.072 42.059 0.052 0.000 1.142 264 L HN 0.579 nan 8.230 nan 0.000 0.473 265 L N 4.194 125.521 121.223 0.174 0.000 2.663 265 L HA 0.542 4.882 4.340 -0.000 0.000 0.218 265 L C 0.873 177.859 176.870 0.194 0.000 1.043 265 L CA 0.266 55.231 54.840 0.208 0.000 0.876 265 L CB 0.061 42.161 42.059 0.068 0.000 1.263 265 L HN 0.749 nan 8.230 nan 0.000 0.486 266 G N 0.102 108.967 108.800 0.107 0.000 2.698 266 G HA2 0.674 4.634 3.960 -0.000 0.000 0.293 266 G HA3 0.674 4.634 3.960 -0.000 0.000 0.293 266 G C -1.776 173.296 174.900 0.288 0.000 1.437 266 G CA -0.420 44.760 45.100 0.133 0.000 0.852 266 G HN -0.055 nan 8.290 nan 0.000 0.499 267 R N 0.717 121.524 120.500 0.512 0.000 2.678 267 R HA 0.288 4.628 4.340 -0.000 0.000 0.267 267 R C -1.859 174.667 176.300 0.377 0.000 1.173 267 R CA -0.661 55.715 56.100 0.460 0.000 1.061 267 R CB 1.174 31.665 30.300 0.318 0.000 1.262 267 R HN 0.592 nan 8.270 nan 0.000 0.427 268 N N 0.902 119.816 118.700 0.356 0.000 2.321 268 N HA 0.495 5.235 4.740 -0.000 0.000 0.290 268 N C -1.538 174.154 175.510 0.303 0.000 1.212 268 N CA -0.536 52.652 53.050 0.230 0.000 0.767 268 N CB 2.367 40.882 38.487 0.048 0.000 1.494 268 N HN 0.667 nan 8.380 nan 0.000 0.479 269 S N -0.170 115.717 115.700 0.311 0.000 2.541 269 S HA 0.804 5.274 4.470 -0.000 0.000 0.271 269 S C -1.210 173.644 174.600 0.424 0.000 1.133 269 S CA -0.867 57.527 58.200 0.323 0.000 0.876 269 S CB 1.166 64.464 63.200 0.163 0.000 1.105 269 S HN 0.442 nan 8.310 nan 0.000 0.470 270 F N -0.951 119.110 119.950 0.185 0.000 2.601 270 F HA 0.753 5.280 4.527 0.000 0.000 0.309 270 F C -0.452 175.394 175.800 0.077 0.000 1.089 270 F CA -1.175 56.921 58.000 0.161 0.000 0.940 270 F CB 1.019 40.160 39.000 0.236 0.000 1.273 270 F HN 0.737 nan 8.300 nan 0.000 0.450 271 E N 1.498 121.723 120.200 0.041 0.000 2.354 271 E HA 0.556 4.906 4.350 -0.000 0.000 0.269 271 E C -1.365 175.138 176.600 -0.162 0.000 1.036 271 E CA -0.563 55.770 56.400 -0.112 0.000 0.876 271 E CB 1.463 31.109 29.700 -0.090 0.000 1.009 271 E HN 0.614 nan 8.360 nan 0.000 0.416 272 V N 4.600 124.360 119.914 -0.257 0.000 2.680 272 V HA 0.485 4.605 4.120 -0.000 0.000 0.309 272 V C -0.306 175.587 176.094 -0.335 0.000 1.052 272 V CA -0.754 61.355 62.300 -0.318 0.000 0.908 272 V CB 1.810 33.346 31.823 -0.479 0.000 1.001 272 V HN 0.646 nan 8.190 nan 0.000 0.431 273 R N 3.030 123.302 120.500 -0.380 0.000 2.502 273 R HA 0.663 5.003 4.340 -0.000 0.000 0.298 273 R C -2.078 174.097 176.300 -0.209 0.000 1.018 273 R CA -0.386 55.527 56.100 -0.311 0.000 0.899 273 R CB 2.026 32.060 30.300 -0.445 0.000 1.181 273 R HN 0.541 nan 8.270 nan 0.000 0.444 274 V N 5.638 125.474 119.914 -0.131 0.000 2.350 274 V HA 0.333 4.453 4.120 -0.000 0.000 0.276 274 V C 0.723 176.827 176.094 0.018 0.000 1.028 274 V CA -0.431 61.844 62.300 -0.042 0.000 0.860 274 V CB 0.345 32.171 31.823 0.005 0.000 0.990 274 V HN 1.005 nan 8.190 nan 0.000 0.453 275 C N 2.962 122.292 119.300 0.051 0.000 3.955 275 C HA 0.979 5.439 4.460 -0.000 0.000 0.320 275 C C 1.116 176.150 174.990 0.074 0.000 4.237 275 C CA 0.172 59.230 59.018 0.066 0.000 1.624 275 C CB 1.378 29.169 27.740 0.085 0.000 4.845 275 C HN 0.767 nan 8.230 nan 0.000 0.538 276 A N -1.477 121.385 122.820 0.069 0.000 2.551 276 A HA 0.535 4.855 4.320 -0.000 0.000 0.252 276 A C 0.306 177.923 177.584 0.056 0.000 1.199 276 A CA 0.284 52.357 52.037 0.060 0.000 0.972 276 A CB -0.120 18.909 19.000 0.050 0.000 1.153 276 A HN 0.970 nan 8.150 nan 0.000 0.559 277 C N 0.010 119.349 119.300 0.065 0.000 3.432 277 C HA 0.311 4.771 4.460 -0.000 0.000 0.242 277 C C -1.923 173.101 174.990 0.057 0.000 1.152 277 C CA -0.676 58.371 59.018 0.048 0.000 1.242 277 C CB 0.446 28.204 27.740 0.030 0.000 1.802 277 C HN 0.311 nan 8.230 nan 0.000 0.577 278 P HA -0.125 nan 4.420 nan 0.000 0.216 278 P C 1.662 178.921 177.300 -0.069 0.000 1.150 278 P CA 2.032 65.198 63.100 0.110 0.000 0.843 278 P CB 0.288 32.075 31.700 0.145 0.000 0.787 279 G N 0.105 108.873 108.800 -0.053 0.000 2.505 279 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.214 279 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.214 279 G C 1.679 176.493 174.900 -0.143 0.000 1.237 279 G CA 0.926 45.965 45.100 -0.101 0.000 0.802 279 G HN 0.200 nan 8.290 nan 0.000 0.549 280 R N 0.442 120.893 120.500 -0.082 0.000 2.103 280 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 280 R C 2.028 178.265 176.300 -0.105 0.000 1.142 280 R CA 2.124 58.179 56.100 -0.074 0.000 0.960 280 R CB -0.493 29.788 30.300 -0.031 0.000 0.858 280 R HN 0.324 nan 8.270 nan 0.000 0.439 281 D N -0.360 119.980 120.400 -0.101 0.000 2.178 281 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 281 D C 1.969 178.027 176.300 -0.404 0.000 0.974 281 D CA 0.879 54.836 54.000 -0.072 0.000 0.841 281 D CB -0.056 40.853 40.800 0.182 0.000 0.953 281 D HN 0.348 nan 8.370 nan 0.000 0.478 282 R N 1.305 121.272 120.500 -0.889 0.000 2.062 282 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 282 R C 2.384 178.382 176.300 -0.504 0.000 1.128 282 R CA 0.776 56.110 56.100 -1.276 0.000 0.960 282 R CB -0.031 29.591 30.300 -1.130 0.000 0.855 282 R HN -0.023 nan 8.270 nan 0.000 0.432 283 R N 0.434 120.742 120.500 -0.320 0.000 2.094 283 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 283 R C 2.228 178.452 176.300 -0.126 0.000 1.137 283 R CA 2.661 58.655 56.100 -0.177 0.000 0.943 283 R CB -0.695 29.530 30.300 -0.125 0.000 0.850 283 R HN 0.472 nan 8.270 nan 0.000 0.433 284 T N -1.305 113.184 114.554 -0.108 0.000 2.684 284 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 284 T C 1.694 176.371 174.700 -0.038 0.000 1.036 284 T CA 1.592 63.658 62.100 -0.057 0.000 1.148 284 T CB -0.426 68.422 68.868 -0.033 0.000 0.863 284 T HN 0.449 nan 8.240 nan 0.000 0.436 285 E N 1.272 121.452 120.200 -0.032 0.000 2.051 285 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 285 E C 2.482 179.083 176.600 0.001 0.000 0.991 285 E CA 1.425 57.840 56.400 0.024 0.000 0.799 285 E CB -0.171 29.612 29.700 0.139 0.000 0.748 285 E HN 0.705 nan 8.360 nan 0.000 0.449 286 E N 0.655 120.830 120.200 -0.042 0.000 2.153 286 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 286 E C 2.004 178.584 176.600 -0.033 0.000 0.988 286 E CA 0.631 57.007 56.400 -0.041 0.000 0.811 286 E CB -0.026 29.630 29.700 -0.074 0.000 0.746 286 E HN 0.272 nan 8.360 nan 0.000 0.466 287 E N 0.990 121.166 120.200 -0.039 0.000 2.153 287 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 287 E C 1.396 177.985 176.600 -0.018 0.000 0.988 287 E CA 0.642 57.024 56.400 -0.030 0.000 0.811 287 E CB 0.140 29.820 29.700 -0.033 0.000 0.746 287 E HN 0.129 nan 8.360 nan 0.000 0.466 288 N N 0.640 119.333 118.700 -0.011 0.000 2.575 288 N HA 0.002 4.742 4.740 -0.000 0.000 0.192 288 N C 0.166 175.674 175.510 -0.003 0.000 1.200 288 N CA 0.521 53.569 53.050 -0.004 0.000 0.897 288 N CB -0.133 38.357 38.487 0.004 0.000 0.990 288 N HN 0.140 nan 8.380 nan 0.000 0.449 289 L N 0.000 121.219 121.223 -0.007 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 289 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502