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 3by4_1_A DATA FIRST_RESID 92 DATA SEQUENCE RVLKSTEMSI GGSGENVLSV HPVLDDNSCL FHAIAYGIFK QDSVRDLREM DATA SEQUENCE VSKEVLNNPV KFNDAILDKP NKDYAQWILK MESWGGAIEI GIISDALAVA DATA SEQUENCE IYVVDIDAVK IEKFNEDKFD NYILILFNGI HYDSLTMNEF KTVFNKNQPE DATA SEQUENCE SDDVLTAALQ LASNLKQTGY SF 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 92 R HA 0.000 nan 4.340 nan 0.000 0.208 92 R C 0.000 176.307 176.300 0.012 0.000 0.893 92 R CA 0.000 56.107 56.100 0.012 0.000 0.921 92 R CB 0.000 30.308 30.300 0.014 0.000 0.687 93 V N 5.708 125.629 119.914 0.012 0.000 2.427 93 V HA 0.596 4.716 4.120 -0.000 0.000 0.286 93 V C -0.373 175.729 176.094 0.013 0.000 1.034 93 V CA -0.770 61.536 62.300 0.012 0.000 0.893 93 V CB 1.315 33.145 31.823 0.011 0.000 0.982 93 V HN 0.712 nan 8.190 nan 0.000 0.452 94 L N 7.394 128.625 121.223 0.012 0.000 2.326 94 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 94 L C 0.539 177.414 176.870 0.008 0.000 1.092 94 L CA -0.497 54.349 54.840 0.011 0.000 0.810 94 L CB 1.180 43.245 42.059 0.011 0.000 1.153 94 L HN 0.726 nan 8.230 nan 0.000 0.439 95 K N 0.376 120.779 120.400 0.006 0.000 2.102 95 K HA 0.228 4.548 4.320 -0.000 0.000 0.244 95 K C 1.023 177.616 176.600 -0.012 0.000 1.021 95 K CA -0.260 56.028 56.287 0.001 0.000 0.913 95 K CB 0.771 33.272 32.500 0.000 0.000 1.062 95 K HN 0.564 nan 8.250 nan 0.000 0.485 96 S N -0.767 114.922 115.700 -0.018 0.000 2.442 96 S HA -0.160 4.310 4.470 -0.000 0.000 0.236 96 S C 1.464 175.995 174.600 -0.115 0.000 1.007 96 S CA 1.293 59.464 58.200 -0.047 0.000 0.965 96 S CB -0.936 62.251 63.200 -0.020 0.000 0.773 96 S HN 0.807 nan 8.310 nan 0.000 0.504 97 T N -1.157 113.334 114.554 -0.105 0.000 3.163 97 T HA 0.379 4.729 4.350 -0.000 0.000 0.252 97 T C 0.012 174.685 174.700 -0.046 0.000 1.056 97 T CA -0.500 61.531 62.100 -0.115 0.000 0.947 97 T CB -0.155 68.648 68.868 -0.108 0.000 1.016 97 T HN 0.447 nan 8.240 nan 0.000 0.554 98 E N 0.720 120.904 120.200 -0.027 0.000 2.277 98 E HA 0.681 5.031 4.350 -0.000 0.000 0.266 98 E C -1.397 175.204 176.600 0.001 0.000 0.901 98 E CA -1.031 55.370 56.400 0.001 0.000 0.782 98 E CB 2.112 31.819 29.700 0.012 0.000 1.228 98 E HN 0.182 nan 8.360 nan 0.000 0.424 99 M N 1.816 121.424 119.600 0.013 0.000 2.277 99 M HA 0.217 4.696 4.480 -0.000 0.000 0.282 99 M C -1.261 175.051 176.300 0.020 0.000 1.074 99 M CA -0.437 54.870 55.300 0.012 0.000 0.954 99 M CB 1.930 34.534 32.600 0.007 0.000 1.672 99 M HN 0.437 nan 8.290 nan 0.000 0.471 100 S N 4.541 120.251 115.700 0.018 0.000 2.576 100 S HA 0.666 5.136 4.470 -0.000 0.000 0.276 100 S C -0.068 174.544 174.600 0.020 0.000 1.339 100 S CA -0.586 57.627 58.200 0.022 0.000 1.039 100 S CB 0.206 63.418 63.200 0.020 0.000 0.902 100 S HN 0.712 nan 8.310 nan 0.000 0.516 101 I N 2.630 123.215 120.570 0.024 0.000 2.336 101 I HA 0.588 4.757 4.170 -0.000 0.000 0.292 101 I C 1.058 177.187 176.117 0.020 0.000 0.991 101 I CA 0.153 61.465 61.300 0.020 0.000 1.227 101 I CB 0.591 38.607 38.000 0.026 0.000 1.366 101 I HN 1.184 nan 8.210 nan 0.000 0.466 102 G N 4.180 112.989 108.800 0.015 0.000 2.796 102 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.226 102 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.226 102 G C 0.731 175.640 174.900 0.015 0.000 1.381 102 G CA -0.218 44.892 45.100 0.016 0.000 0.867 102 G HN 0.939 nan 8.290 nan 0.000 0.552 103 G N -1.030 107.779 108.800 0.014 0.000 2.422 103 G HA2 0.122 4.082 3.960 -0.000 0.000 0.218 103 G HA3 0.122 4.082 3.960 -0.000 0.000 0.218 103 G C 2.023 176.931 174.900 0.014 0.000 1.140 103 G CA 2.055 47.163 45.100 0.013 0.000 0.775 103 G HN 1.356 nan 8.290 nan 0.000 0.545 104 S N 0.047 115.757 115.700 0.016 0.000 2.425 104 S HA 0.245 4.714 4.470 -0.000 0.000 0.225 104 S C 2.030 176.641 174.600 0.018 0.000 1.024 104 S CA 0.855 59.065 58.200 0.017 0.000 0.951 104 S CB -0.174 63.037 63.200 0.019 0.000 0.796 104 S HN 1.225 nan 8.310 nan 0.000 0.498 105 G N 1.666 110.478 108.800 0.020 0.000 2.168 105 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.257 105 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.257 105 G C 0.548 175.464 174.900 0.026 0.000 0.997 105 G CA 0.736 45.850 45.100 0.022 0.000 0.708 105 G HN 0.561 nan 8.290 nan 0.000 0.520 106 E N -0.291 119.926 120.200 0.027 0.000 2.106 106 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 106 E C 1.053 177.676 176.600 0.038 0.000 0.984 106 E CA 0.789 57.206 56.400 0.029 0.000 0.806 106 E CB 0.000 29.717 29.700 0.028 0.000 0.750 106 E HN 0.565 nan 8.360 nan 0.000 0.458 107 N N 0.327 119.055 118.700 0.045 0.000 2.492 107 N HA 0.268 5.008 4.740 -0.000 0.000 0.289 107 N C -0.892 174.653 175.510 0.058 0.000 1.133 107 N CA -0.265 52.821 53.050 0.060 0.000 0.961 107 N CB 2.162 40.695 38.487 0.076 0.000 1.186 107 N HN -0.200 nan 8.380 nan 0.000 0.493 108 V N 1.754 121.710 119.914 0.070 0.000 2.588 108 V HA 0.344 4.464 4.120 -0.000 0.000 0.304 108 V C -0.392 175.752 176.094 0.083 0.000 1.042 108 V CA -0.847 61.492 62.300 0.064 0.000 0.877 108 V CB 2.059 33.916 31.823 0.056 0.000 0.996 108 V HN 0.432 nan 8.190 nan 0.000 0.425 109 L N 4.883 126.147 121.223 0.069 0.000 2.312 109 L HA 0.816 5.156 4.340 -0.000 0.000 0.281 109 L C 0.258 177.173 176.870 0.075 0.000 1.070 109 L CA 0.794 55.683 54.840 0.081 0.000 0.805 109 L CB 1.623 43.710 42.059 0.047 0.000 1.174 109 L HN 0.935 nan 8.230 nan 0.000 0.434 110 S N 3.039 118.800 115.700 0.100 0.000 2.588 110 S HA 0.704 5.174 4.470 -0.000 0.000 0.275 110 S C -0.918 173.744 174.600 0.103 0.000 1.130 110 S CA -0.948 57.301 58.200 0.082 0.000 0.855 110 S CB 1.341 64.591 63.200 0.082 0.000 1.116 110 S HN 0.350 nan 8.310 nan 0.000 0.472 111 V N 2.371 122.326 119.914 0.069 0.000 2.555 111 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 111 V C 0.025 176.182 176.094 0.105 0.000 1.044 111 V CA -0.151 62.199 62.300 0.084 0.000 1.026 111 V CB 0.206 32.045 31.823 0.026 0.000 0.981 111 V HN 1.027 nan 8.190 nan 0.000 0.480 112 H N 6.660 125.752 119.070 0.037 0.000 2.673 112 H HA 0.452 5.008 4.556 -0.000 0.000 0.293 112 H C -2.664 172.631 175.328 -0.055 0.000 1.065 112 H CA -2.043 53.988 56.048 -0.028 0.000 1.236 112 H CB 1.399 31.131 29.762 -0.050 0.000 1.389 112 H HN 0.457 nan 8.280 nan 0.000 0.481 113 P HA 0.006 nan 4.420 nan 0.000 0.271 113 P C -0.633 176.588 177.300 -0.131 0.000 1.216 113 P CA -0.271 62.772 63.100 -0.096 0.000 0.776 113 P CB 1.183 32.816 31.700 -0.112 0.000 0.881 114 V N 1.240 121.173 119.914 0.032 0.000 3.177 114 V HA 0.438 4.557 4.120 -0.000 0.000 0.319 114 V C -0.131 175.965 176.094 0.003 0.000 1.125 114 V CA -1.258 61.038 62.300 -0.006 0.000 1.029 114 V CB 1.117 32.979 31.823 0.065 0.000 1.119 114 V HN 0.186 nan 8.190 nan 0.000 0.452 115 L N 2.075 123.216 121.223 -0.136 0.000 2.578 115 L HA 0.126 4.465 4.340 -0.000 0.000 0.279 115 L C 0.612 177.525 176.870 0.072 0.000 1.227 115 L CA 0.828 55.603 54.840 -0.110 0.000 0.900 115 L CB -0.331 41.547 42.059 -0.302 0.000 1.144 115 L HN 0.939 nan 8.230 nan 0.000 0.496 116 D N 2.253 122.710 120.400 0.095 0.000 2.994 116 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 116 D C 0.137 176.503 176.300 0.111 0.000 1.195 116 D CA -0.291 53.801 54.000 0.154 0.000 0.957 116 D CB 0.036 40.859 40.800 0.038 0.000 1.105 116 D HN 0.534 nan 8.370 nan 0.000 0.477 117 D N -1.687 118.796 120.400 0.139 0.000 2.569 117 D HA 0.125 4.764 4.640 -0.000 0.000 0.266 117 D C 0.638 177.007 176.300 0.115 0.000 1.164 117 D CA -0.717 53.364 54.000 0.135 0.000 1.071 117 D CB 0.036 40.935 40.800 0.164 0.000 1.183 117 D HN -0.080 nan 8.370 nan 0.000 0.613 118 N N -1.401 117.379 118.700 0.134 0.000 2.609 118 N HA -0.017 4.723 4.740 -0.000 0.000 0.190 118 N C 0.280 175.836 175.510 0.077 0.000 1.157 118 N CA 0.308 53.446 53.050 0.145 0.000 0.918 118 N CB 0.101 38.770 38.487 0.303 0.000 0.978 118 N HN 0.160 nan 8.380 nan 0.000 0.448 119 S N -0.388 115.360 115.700 0.079 0.000 2.575 119 S HA 0.050 4.520 4.470 -0.000 0.000 0.237 119 S C 1.837 176.436 174.600 -0.002 0.000 0.975 119 S CA -0.490 57.754 58.200 0.073 0.000 0.960 119 S CB -0.207 62.909 63.200 -0.139 0.000 0.822 119 S HN 0.606 nan 8.310 nan 0.000 0.472 120 C N 0.413 119.734 119.300 0.035 0.000 2.411 120 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 120 C C 2.313 177.254 174.990 -0.081 0.000 1.288 120 C CA 0.335 59.386 59.018 0.056 0.000 1.764 120 C CB -1.588 26.081 27.740 -0.119 0.000 1.974 120 C HN 0.499 nan 8.230 nan 0.000 0.498 121 L N 0.910 121.979 121.223 -0.256 0.000 2.012 121 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 121 L C 2.354 178.890 176.870 -0.557 0.000 1.073 121 L CA 2.059 56.529 54.840 -0.618 0.000 0.748 121 L CB -1.074 40.415 42.059 -0.950 0.000 0.891 121 L HN 0.325 nan 8.230 nan 0.000 0.431 122 F N -0.876 118.923 119.950 -0.252 0.000 2.146 122 F HA -0.176 4.351 4.527 0.001 0.000 0.298 122 F C 2.645 178.361 175.800 -0.140 0.000 1.096 122 F CA 1.532 59.400 58.000 -0.221 0.000 1.275 122 F CB -1.028 37.818 39.000 -0.256 0.000 1.008 122 F HN 0.213 nan 8.300 nan 0.000 0.480 123 H N 0.026 119.176 119.070 0.133 0.000 2.352 123 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 123 H C 2.355 177.734 175.328 0.086 0.000 1.097 123 H CA 1.403 57.514 56.048 0.104 0.000 1.311 123 H CB -0.867 28.941 29.762 0.076 0.000 1.377 123 H HN 0.295 nan 8.280 nan 0.000 0.504 124 A N 1.027 123.931 122.820 0.141 0.000 1.902 124 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 124 A C 2.724 180.336 177.584 0.046 0.000 1.181 124 A CA 1.229 53.326 52.037 0.100 0.000 0.623 124 A CB -0.732 18.295 19.000 0.044 0.000 0.818 124 A HN 0.284 nan 8.150 nan 0.000 0.443 125 I N -0.314 120.217 120.570 -0.066 0.000 2.202 125 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 125 I C 2.984 179.024 176.117 -0.128 0.000 1.091 125 I CA 1.023 62.244 61.300 -0.131 0.000 1.368 125 I CB -0.383 37.498 38.000 -0.198 0.000 1.058 125 I HN 0.358 nan 8.210 nan 0.000 0.410 126 A N 0.242 123.067 122.820 0.008 0.000 1.902 126 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 126 A C 2.305 179.945 177.584 0.092 0.000 1.181 126 A CA 1.651 53.755 52.037 0.112 0.000 0.623 126 A CB -1.038 18.149 19.000 0.311 0.000 0.818 126 A HN 0.526 nan 8.150 nan 0.000 0.443 127 Y N 0.758 121.059 120.300 0.003 0.000 2.145 127 Y HA -0.041 4.508 4.550 -0.001 0.000 0.286 127 Y C 2.468 178.266 175.900 -0.169 0.000 1.145 127 Y CA 1.524 59.587 58.100 -0.062 0.000 1.148 127 Y CB -0.834 37.578 38.460 -0.080 0.000 0.981 127 Y HN 0.216 nan 8.280 nan 0.000 0.507 128 G N 0.332 109.005 108.800 -0.211 0.000 2.418 128 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 128 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 128 G C 1.661 176.304 174.900 -0.428 0.000 1.158 128 G CA 1.453 46.351 45.100 -0.336 0.000 0.771 128 G HN 0.500 nan 8.290 nan 0.000 0.545 129 I N -1.091 119.213 120.570 -0.444 0.000 2.429 129 I HA 0.126 4.295 4.170 -0.000 0.000 0.247 129 I C 1.950 177.785 176.117 -0.471 0.000 1.099 129 I CA 0.557 61.527 61.300 -0.549 0.000 1.422 129 I CB -0.015 37.520 38.000 -0.774 0.000 1.112 129 I HN 0.032 nan 8.210 nan 0.000 0.430 130 F N 0.572 120.404 119.950 -0.197 0.000 2.714 130 F HA 0.187 4.714 4.527 -0.000 0.000 0.294 130 F C 0.960 176.637 175.800 -0.204 0.000 1.120 130 F CA -0.256 57.647 58.000 -0.163 0.000 1.398 130 F CB -0.177 38.767 39.000 -0.092 0.000 1.120 130 F HN -0.171 nan 8.300 nan 0.000 0.589 131 K N 1.296 121.590 120.400 -0.176 0.000 3.016 131 K HA -0.269 4.051 4.320 -0.000 0.000 0.262 131 K C -0.110 176.499 176.600 0.016 0.000 1.043 131 K CA 0.677 56.798 56.287 -0.278 0.000 0.761 131 K CB -1.786 30.534 32.500 -0.301 0.000 1.230 131 K HN 0.583 nan 8.250 nan 0.000 0.485 132 Q N 0.167 120.049 119.800 0.136 0.000 2.352 132 Q HA 0.225 4.565 4.340 -0.000 0.000 0.270 132 Q C -1.516 174.605 176.000 0.201 0.000 1.006 132 Q CA -0.681 55.211 55.803 0.149 0.000 0.880 132 Q CB 1.801 30.576 28.738 0.061 0.000 1.392 132 Q HN 0.100 nan 8.270 nan 0.000 0.401 133 D N 0.914 121.423 120.400 0.181 0.000 2.423 133 D HA 0.316 4.956 4.640 -0.000 0.000 0.238 133 D C -1.268 175.126 176.300 0.158 0.000 1.142 133 D CA 1.021 55.149 54.000 0.213 0.000 0.884 133 D CB 0.973 41.893 40.800 0.199 0.000 1.199 133 D HN 0.336 nan 8.370 nan 0.000 0.438 134 S N 1.839 117.652 115.700 0.188 0.000 2.592 134 S HA 0.406 4.876 4.470 -0.000 0.000 0.275 134 S C -0.211 174.428 174.600 0.065 0.000 1.169 134 S CA -0.795 57.464 58.200 0.099 0.000 0.958 134 S CB 1.047 64.310 63.200 0.105 0.000 1.095 134 S HN 0.210 nan 8.310 nan 0.000 0.471 135 V N 5.708 125.596 119.914 -0.044 0.000 3.029 135 V HA 0.286 4.406 4.120 -0.000 0.000 0.230 135 V C 2.357 178.279 176.094 -0.286 0.000 1.254 135 V CA 0.560 62.738 62.300 -0.203 0.000 1.276 135 V CB -0.565 31.093 31.823 -0.276 0.000 1.080 135 V HN 0.815 nan 8.190 nan 0.000 0.495 136 R N 0.689 121.071 120.500 -0.197 0.000 2.083 136 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 136 R C 1.891 178.094 176.300 -0.162 0.000 1.137 136 R CA 2.390 58.375 56.100 -0.191 0.000 0.951 136 R CB -0.317 29.908 30.300 -0.126 0.000 0.851 136 R HN 0.491 nan 8.270 nan 0.000 0.434 137 D N 0.495 120.830 120.400 -0.109 0.000 2.144 137 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 137 D C 1.988 178.255 176.300 -0.055 0.000 0.984 137 D CA 1.070 55.026 54.000 -0.073 0.000 0.834 137 D CB -0.143 40.620 40.800 -0.060 0.000 0.955 137 D HN 0.291 nan 8.370 nan 0.000 0.465 138 L N 0.215 121.407 121.223 -0.051 0.000 2.056 138 L HA -0.082 4.257 4.340 -0.000 0.000 0.207 138 L C 2.576 179.397 176.870 -0.082 0.000 1.078 138 L CA 0.970 55.816 54.840 0.011 0.000 0.749 138 L CB -0.237 41.917 42.059 0.158 0.000 0.901 138 L HN -0.055 nan 8.230 nan 0.000 0.433 139 R N 0.124 120.424 120.500 -0.333 0.000 2.081 139 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 139 R C 2.160 178.370 176.300 -0.150 0.000 1.131 139 R CA 1.380 57.272 56.100 -0.348 0.000 0.960 139 R CB -0.245 29.742 30.300 -0.522 0.000 0.856 139 R HN 0.449 nan 8.270 nan 0.000 0.436 140 E N 0.343 120.467 120.200 -0.126 0.000 2.106 140 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 140 E C 2.038 178.618 176.600 -0.034 0.000 0.984 140 E CA 1.141 57.498 56.400 -0.072 0.000 0.806 140 E CB -0.024 29.636 29.700 -0.067 0.000 0.750 140 E HN 0.293 nan 8.360 nan 0.000 0.458 141 M N 0.207 119.794 119.600 -0.022 0.000 2.117 141 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 141 M C 2.351 178.654 176.300 0.004 0.000 1.065 141 M CA 1.171 56.473 55.300 0.003 0.000 1.114 141 M CB -0.061 32.554 32.600 0.024 0.000 1.361 141 M HN 0.032 nan 8.290 nan 0.000 0.408 142 V N -0.903 119.020 119.914 0.014 0.000 2.307 142 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 142 V C 2.408 178.502 176.094 -0.001 0.000 1.045 142 V CA 2.104 64.412 62.300 0.014 0.000 1.024 142 V CB -0.745 31.134 31.823 0.094 0.000 0.651 142 V HN 0.516 nan 8.190 nan 0.000 0.449 143 S N -0.456 115.255 115.700 0.018 0.000 2.359 143 S HA -0.321 4.149 4.470 -0.000 0.000 0.224 143 S C 2.141 176.751 174.600 0.017 0.000 1.035 143 S CA 2.410 60.631 58.200 0.034 0.000 1.018 143 S CB -0.286 62.919 63.200 0.010 0.000 0.876 143 S HN 0.592 nan 8.310 nan 0.000 0.448 144 K N 0.451 120.854 120.400 0.004 0.000 2.057 144 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 144 K C 2.177 178.782 176.600 0.009 0.000 1.049 144 K CA 1.730 58.022 56.287 0.009 0.000 0.931 144 K CB -0.293 32.212 32.500 0.008 0.000 0.714 144 K HN 0.352 nan 8.250 nan 0.000 0.440 145 E N 0.143 120.334 120.200 -0.015 0.000 2.077 145 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 145 E C 1.717 178.281 176.600 -0.061 0.000 0.989 145 E CA 1.366 57.754 56.400 -0.019 0.000 0.800 145 E CB -0.134 29.538 29.700 -0.047 0.000 0.746 145 E HN 0.135 nan 8.360 nan 0.000 0.452 146 V N 0.432 120.238 119.914 -0.180 0.000 2.261 146 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 146 V C 2.455 178.573 176.094 0.039 0.000 1.047 146 V CA 1.809 64.002 62.300 -0.179 0.000 1.015 146 V CB -0.516 31.216 31.823 -0.151 0.000 0.642 146 V HN 0.271 nan 8.190 nan 0.000 0.446 147 L N 0.454 121.704 121.223 0.044 0.000 2.042 147 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 147 L C 2.178 179.090 176.870 0.071 0.000 1.076 147 L CA 1.708 56.586 54.840 0.063 0.000 0.749 147 L CB -0.634 41.455 42.059 0.050 0.000 0.893 147 L HN 0.375 nan 8.230 nan 0.000 0.432 148 N N -0.513 118.230 118.700 0.071 0.000 2.463 148 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 148 N C 0.038 175.610 175.510 0.103 0.000 1.078 148 N CA 0.563 53.658 53.050 0.075 0.000 0.902 148 N CB -0.047 38.479 38.487 0.065 0.000 0.970 148 N HN 0.346 nan 8.380 nan 0.000 0.451 149 N N 0.436 119.231 118.700 0.158 0.000 2.765 149 N HA 0.188 4.928 4.740 -0.000 0.000 0.277 149 N C -2.242 173.392 175.510 0.206 0.000 1.750 149 N CA -0.880 52.289 53.050 0.198 0.000 0.827 149 N CB 2.016 40.686 38.487 0.306 0.000 1.200 149 N HN 0.043 nan 8.380 nan 0.000 0.494 150 P HA 0.007 nan 4.420 nan 0.000 0.229 150 P C 1.513 178.845 177.300 0.053 0.000 1.160 150 P CA 0.384 63.542 63.100 0.097 0.000 0.777 150 P CB 0.737 32.477 31.700 0.067 0.000 0.814 151 V N 0.523 120.453 119.914 0.026 0.000 2.346 151 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 151 V C 2.586 178.637 176.094 -0.072 0.000 1.037 151 V CA 1.743 64.034 62.300 -0.016 0.000 1.029 151 V CB -0.881 30.931 31.823 -0.018 0.000 0.663 151 V HN 0.111 nan 8.190 nan 0.000 0.454 152 K N -0.102 120.221 120.400 -0.129 0.000 2.031 152 K HA -0.076 4.243 4.320 -0.000 0.000 0.205 152 K C 0.639 176.949 176.600 -0.483 0.000 1.049 152 K CA 1.376 57.452 56.287 -0.352 0.000 0.939 152 K CB -0.053 32.136 32.500 -0.518 0.000 0.717 152 K HN 0.400 nan 8.250 nan 0.000 0.438 153 F N 2.673 122.604 119.950 -0.032 0.000 2.611 153 F HA 0.197 4.724 4.527 -0.000 0.000 0.321 153 F C -0.255 175.506 175.800 -0.065 0.000 1.208 153 F CA -1.330 56.630 58.000 -0.068 0.000 1.249 153 F CB -0.388 38.563 39.000 -0.082 0.000 1.514 153 F HN 0.126 nan 8.300 nan 0.000 0.561 154 N N -1.547 117.172 118.700 0.031 0.000 2.347 154 N HA 0.079 4.819 4.740 -0.000 0.000 0.253 154 N C 0.637 176.154 175.510 0.012 0.000 1.274 154 N CA -0.403 52.659 53.050 0.020 0.000 0.941 154 N CB 0.602 39.084 38.487 -0.008 0.000 1.200 154 N HN 0.009 nan 8.380 nan 0.000 0.514 155 D N -0.560 119.847 120.400 0.012 0.000 2.149 155 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 155 D C 1.799 178.096 176.300 -0.005 0.000 0.990 155 D CA 1.884 55.889 54.000 0.008 0.000 0.839 155 D CB -0.685 40.121 40.800 0.011 0.000 0.948 155 D HN 0.678 nan 8.370 nan 0.000 0.460 156 A N 0.790 123.605 122.820 -0.008 0.000 1.873 156 A HA -0.131 4.188 4.320 -0.000 0.000 0.215 156 A C 2.171 179.746 177.584 -0.015 0.000 1.186 156 A CA 0.771 52.801 52.037 -0.012 0.000 0.616 156 A CB -0.503 18.489 19.000 -0.013 0.000 0.823 156 A HN 0.113 nan 8.150 nan 0.000 0.442 157 I N -0.114 120.444 120.570 -0.021 0.000 2.208 157 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 157 I C 2.231 178.333 176.117 -0.024 0.000 1.097 157 I CA 1.438 62.726 61.300 -0.020 0.000 1.363 157 I CB -1.067 36.913 38.000 -0.032 0.000 1.051 157 I HN 0.298 nan 8.210 nan 0.000 0.413 158 L N -0.467 120.722 121.223 -0.057 0.000 2.446 158 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 158 L C 0.720 177.563 176.870 -0.045 0.000 1.116 158 L CA 0.343 55.092 54.840 -0.152 0.000 0.844 158 L CB -0.264 41.628 42.059 -0.278 0.000 0.970 158 L HN 0.218 nan 8.230 nan 0.000 0.457 159 D N 1.026 121.413 120.400 -0.021 0.000 2.981 159 D HA -0.209 4.431 4.640 -0.000 0.000 0.223 159 D C 0.115 176.402 176.300 -0.021 0.000 1.151 159 D CA 1.311 55.301 54.000 -0.015 0.000 0.827 159 D CB -0.459 40.332 40.800 -0.014 0.000 1.101 159 D HN 0.634 nan 8.370 nan 0.000 0.426 160 K N -3.450 116.950 120.400 -0.000 0.000 2.685 160 K HA 0.569 4.889 4.320 -0.000 0.000 0.290 160 K C -3.323 173.300 176.600 0.038 0.000 1.018 160 K CA -1.605 54.685 56.287 0.004 0.000 0.860 160 K CB 0.779 33.262 32.500 -0.029 0.000 1.498 160 K HN -0.252 nan 8.250 nan 0.000 0.390 161 P HA 0.015 nan 4.420 nan 0.000 0.266 161 P C -0.171 177.183 177.300 0.090 0.000 1.195 161 P CA 0.119 63.250 63.100 0.051 0.000 0.768 161 P CB 0.587 32.312 31.700 0.042 0.000 0.838 162 N N 3.288 122.036 118.700 0.081 0.000 2.037 162 N HA -0.261 4.479 4.740 -0.000 0.000 0.196 162 N C 1.409 176.999 175.510 0.133 0.000 1.034 162 N CA 1.744 54.857 53.050 0.104 0.000 0.861 162 N CB -0.105 38.432 38.487 0.084 0.000 1.039 162 N HN 0.196 nan 8.380 nan 0.000 0.427 163 K N 0.362 120.822 120.400 0.100 0.000 2.097 163 K HA -0.099 4.220 4.320 -0.000 0.000 0.206 163 K C 1.302 177.969 176.600 0.112 0.000 1.049 163 K CA 1.091 57.435 56.287 0.094 0.000 0.933 163 K CB -0.407 32.132 32.500 0.066 0.000 0.717 163 K HN 0.424 nan 8.250 nan 0.000 0.442 164 D N -0.210 120.258 120.400 0.113 0.000 2.117 164 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 164 D C 1.879 178.281 176.300 0.171 0.000 0.982 164 D CA 0.837 54.905 54.000 0.114 0.000 0.828 164 D CB -0.358 40.486 40.800 0.073 0.000 0.967 164 D HN 0.213 nan 8.370 nan 0.000 0.464 165 Y N 1.522 121.867 120.300 0.076 0.000 2.181 165 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 165 Y C 2.320 178.339 175.900 0.200 0.000 1.146 165 Y CA 1.694 59.872 58.100 0.130 0.000 1.164 165 Y CB -0.141 38.356 38.460 0.061 0.000 0.982 165 Y HN -0.048 nan 8.280 nan 0.000 0.515 166 A N -0.187 122.822 122.820 0.315 0.000 1.933 166 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 166 A C 2.038 179.688 177.584 0.111 0.000 1.175 166 A CA 1.781 53.938 52.037 0.200 0.000 0.628 166 A CB -0.477 18.606 19.000 0.138 0.000 0.814 166 A HN 0.508 nan 8.150 nan 0.000 0.444 167 Q N -1.961 117.905 119.800 0.109 0.000 2.137 167 Q HA -0.141 4.198 4.340 -0.000 0.000 0.198 167 Q C 1.827 177.862 176.000 0.060 0.000 0.960 167 Q CA 1.264 57.106 55.803 0.066 0.000 0.847 167 Q CB -0.559 28.220 28.738 0.068 0.000 0.915 167 Q HN 0.916 nan 8.270 nan 0.000 0.448 168 W N 1.227 122.460 121.300 -0.113 0.000 2.358 168 W HA -0.186 4.474 4.660 -0.001 0.000 0.303 168 W C 1.768 178.172 176.519 -0.192 0.000 1.208 168 W CA 1.050 58.297 57.345 -0.164 0.000 1.274 168 W CB -0.231 29.090 29.460 -0.232 0.000 1.138 168 W HN 0.129 nan 8.180 nan 0.000 0.515 169 I N 0.743 121.221 120.570 -0.153 0.000 3.001 169 I HA -0.157 4.012 4.170 -0.000 0.000 0.268 169 I C 1.887 177.820 176.117 -0.307 0.000 1.267 169 I CA 1.329 62.438 61.300 -0.318 0.000 1.472 169 I CB -0.489 37.479 38.000 -0.053 0.000 1.089 169 I HN 0.045 nan 8.210 nan 0.000 0.468 170 L N -0.233 120.854 121.223 -0.226 0.000 2.313 170 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 170 L C 0.961 177.685 176.870 -0.243 0.000 1.119 170 L CA 0.341 55.057 54.840 -0.206 0.000 0.809 170 L CB -0.554 41.432 42.059 -0.122 0.000 0.933 170 L HN 0.026 nan 8.230 nan 0.000 0.449 171 K N 0.520 120.743 120.400 -0.294 0.000 2.412 171 K HA 0.024 4.344 4.320 -0.000 0.000 0.281 171 K C 0.936 177.372 176.600 -0.273 0.000 1.027 171 K CA -0.268 55.857 56.287 -0.269 0.000 0.989 171 K CB 0.793 33.105 32.500 -0.314 0.000 0.935 171 K HN -0.025 nan 8.250 nan 0.000 0.475 172 M N 2.169 121.660 119.600 -0.182 0.000 2.460 172 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 172 M C 1.692 177.942 176.300 -0.084 0.000 1.071 172 M CA 1.563 56.776 55.300 -0.145 0.000 1.096 172 M CB -0.717 31.828 32.600 -0.092 0.000 1.408 172 M HN 0.697 nan 8.290 nan 0.000 0.463 173 E N -0.818 119.326 120.200 -0.093 0.000 2.442 173 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 173 E C -0.096 176.496 176.600 -0.013 0.000 1.030 173 E CA 0.058 56.453 56.400 -0.008 0.000 0.869 173 E CB 0.109 29.800 29.700 -0.015 0.000 0.857 173 E HN 0.130 nan 8.360 nan 0.000 0.505 174 S N 1.887 117.430 115.700 -0.261 0.000 2.481 174 S HA 0.098 4.568 4.470 -0.000 0.000 0.276 174 S C -0.828 173.758 174.600 -0.024 0.000 1.247 174 S CA -0.694 57.185 58.200 -0.534 0.000 1.053 174 S CB 0.071 62.293 63.200 -1.631 0.000 0.925 174 S HN 0.221 nan 8.310 nan 0.000 0.491 175 W N 2.713 123.983 121.300 -0.049 0.000 2.303 175 W HA 0.416 5.075 4.660 -0.001 0.000 0.318 175 W C 0.993 177.603 176.519 0.152 0.000 1.362 175 W CA -1.248 56.166 57.345 0.115 0.000 1.234 175 W CB -0.386 29.193 29.460 0.198 0.000 1.248 175 W HN 0.756 nan 8.180 nan 0.000 0.546 176 G N 1.454 110.395 108.800 0.234 0.000 2.527 176 G HA2 0.536 4.496 3.960 -0.000 0.000 0.248 176 G HA3 0.536 4.496 3.960 -0.000 0.000 0.248 176 G C 0.041 174.953 174.900 0.020 0.000 1.231 176 G CA 0.140 45.241 45.100 0.002 0.000 0.838 176 G HN 0.671 nan 8.290 nan 0.000 0.570 177 G N -0.946 107.869 108.800 0.025 0.000 2.976 177 G HA2 0.595 4.554 3.960 -0.000 0.000 0.276 177 G HA3 0.595 4.554 3.960 -0.000 0.000 0.276 177 G C 1.084 175.932 174.900 -0.088 0.000 1.207 177 G CA 0.468 45.579 45.100 0.018 0.000 0.803 177 G HN 1.086 nan 8.290 nan 0.000 0.572 178 A N -0.570 122.244 122.820 -0.010 0.000 1.948 178 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 178 A C 2.353 179.953 177.584 0.027 0.000 1.177 178 A CA 1.858 53.892 52.037 -0.004 0.000 0.636 178 A CB -0.660 18.513 19.000 0.289 0.000 0.815 178 A HN 0.503 nan 8.150 nan 0.000 0.449 179 I N -0.686 119.950 120.570 0.110 0.000 2.179 179 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 179 I C 2.490 178.645 176.117 0.064 0.000 1.088 179 I CA 1.679 63.062 61.300 0.139 0.000 1.357 179 I CB -0.357 37.730 38.000 0.145 0.000 1.051 179 I HN 0.262 nan 8.210 nan 0.000 0.409 180 E N 0.900 121.122 120.200 0.036 0.000 2.077 180 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 180 E C 2.120 178.636 176.600 -0.139 0.000 0.989 180 E CA 1.201 57.593 56.400 -0.015 0.000 0.800 180 E CB -0.304 29.372 29.700 -0.041 0.000 0.746 180 E HN 0.447 nan 8.360 nan 0.000 0.452 181 I N 0.346 120.732 120.570 -0.306 0.000 2.163 181 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 181 I C 2.371 178.306 176.117 -0.303 0.000 1.085 181 I CA 1.451 62.467 61.300 -0.473 0.000 1.347 181 I CB -0.693 36.739 38.000 -0.945 0.000 1.044 181 I HN 0.208 nan 8.210 nan 0.000 0.408 182 G N 1.108 109.807 108.800 -0.168 0.000 2.446 182 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 182 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 182 G C 1.702 176.686 174.900 0.139 0.000 1.168 182 G CA 0.761 45.942 45.100 0.135 0.000 0.771 182 G HN 0.326 nan 8.290 nan 0.000 0.551 183 I N 0.376 121.005 120.570 0.098 0.000 2.252 183 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 183 I C 2.648 178.801 176.117 0.060 0.000 1.102 183 I CA 0.799 62.154 61.300 0.092 0.000 1.385 183 I CB -0.163 37.841 38.000 0.006 0.000 1.064 183 I HN 0.151 nan 8.210 nan 0.000 0.414 184 I N -0.255 120.323 120.570 0.012 0.000 2.252 184 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 184 I C 2.773 178.876 176.117 -0.023 0.000 1.102 184 I CA 1.206 62.501 61.300 -0.008 0.000 1.385 184 I CB -0.345 37.630 38.000 -0.042 0.000 1.064 184 I HN 0.197 nan 8.210 nan 0.000 0.414 185 S N 0.736 116.434 115.700 -0.003 0.000 2.359 185 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 185 S C 1.832 176.496 174.600 0.106 0.000 1.035 185 S CA 1.986 60.213 58.200 0.046 0.000 1.018 185 S CB -0.317 62.981 63.200 0.163 0.000 0.876 185 S HN 0.368 nan 8.310 nan 0.000 0.448 186 D N 1.134 121.662 120.400 0.213 0.000 2.123 186 D HA -0.037 4.603 4.640 -0.000 0.000 0.196 186 D C 2.212 178.593 176.300 0.134 0.000 0.992 186 D CA 1.407 55.580 54.000 0.289 0.000 0.833 186 D CB -0.613 40.332 40.800 0.242 0.000 0.954 186 D HN 0.521 nan 8.370 nan 0.000 0.455 187 A N 0.225 123.082 122.820 0.063 0.000 1.930 187 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 187 A C 2.204 179.768 177.584 -0.033 0.000 1.175 187 A CA 0.784 52.839 52.037 0.030 0.000 0.627 187 A CB -0.397 18.627 19.000 0.039 0.000 0.815 187 A HN 0.235 nan 8.150 nan 0.000 0.443 188 L N -1.698 119.461 121.223 -0.107 0.000 2.607 188 L HA 0.321 4.661 4.340 -0.000 0.000 0.228 188 L C 1.306 177.970 176.870 -0.343 0.000 1.123 188 L CA 0.318 55.056 54.840 -0.170 0.000 0.890 188 L CB -0.091 41.855 42.059 -0.188 0.000 1.103 188 L HN 0.468 nan 8.230 nan 0.000 0.468 189 A N 0.362 122.826 122.820 -0.592 0.000 2.791 189 A HA -0.144 4.176 4.320 -0.000 0.000 0.292 189 A C -0.043 176.809 177.584 -1.221 0.000 1.487 189 A CA 0.624 51.858 52.037 -1.337 0.000 0.760 189 A CB -2.147 16.475 19.000 -0.629 0.000 1.031 189 A HN 0.148 nan 8.150 nan 0.000 0.503 190 V N -0.744 118.667 119.914 -0.837 0.000 2.686 190 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 190 V C 0.666 176.743 176.094 -0.030 0.000 1.065 190 V CA -0.600 61.490 62.300 -0.349 0.000 0.894 190 V CB 1.735 33.403 31.823 -0.258 0.000 1.004 190 V HN 1.591 nan 8.190 nan 0.000 0.424 191 A N 5.471 128.439 122.820 0.246 0.000 2.445 191 A HA 0.739 5.058 4.320 -0.000 0.000 0.242 191 A C -0.377 177.346 177.584 0.231 0.000 1.075 191 A CA 0.022 52.284 52.037 0.375 0.000 0.777 191 A CB 0.105 19.382 19.000 0.462 0.000 1.013 191 A HN 0.760 nan 8.150 nan 0.000 0.493 192 I N 1.979 122.744 120.570 0.325 0.000 2.418 192 I HA 0.261 4.430 4.170 -0.000 0.000 0.287 192 I C -1.336 175.103 176.117 0.537 0.000 1.008 192 I CA -0.441 61.013 61.300 0.257 0.000 1.104 192 I CB 1.349 39.377 38.000 0.048 0.000 1.264 192 I HN 0.504 nan 8.210 nan 0.000 0.438 193 Y N 5.649 126.072 120.300 0.205 0.000 2.342 193 Y HA 0.376 4.925 4.550 -0.000 0.000 0.338 193 Y C 0.146 176.161 175.900 0.192 0.000 0.965 193 Y CA -1.333 56.871 58.100 0.173 0.000 1.159 193 Y CB 1.551 40.045 38.460 0.057 0.000 1.157 193 Y HN 0.142 nan 8.280 nan 0.000 0.486 194 V N 5.289 125.429 119.914 0.377 0.000 2.385 194 V HA 0.197 4.317 4.120 -0.000 0.000 0.269 194 V C 0.007 176.255 176.094 0.256 0.000 1.043 194 V CA -0.828 61.666 62.300 0.324 0.000 0.906 194 V CB 0.997 33.026 31.823 0.344 0.000 0.995 194 V HN 0.459 nan 8.190 nan 0.000 0.467 195 V N 4.640 124.701 119.914 0.245 0.000 2.372 195 V HA 0.196 4.315 4.120 -0.000 0.000 0.261 195 V C 0.279 176.490 176.094 0.195 0.000 1.055 195 V CA -0.308 62.101 62.300 0.182 0.000 0.930 195 V CB 1.071 32.986 31.823 0.154 0.000 1.031 195 V HN 0.843 nan 8.190 nan 0.000 0.479 196 D N 4.555 125.062 120.400 0.178 0.000 2.380 196 D HA 0.301 4.941 4.640 -0.000 0.000 0.230 196 D C 0.978 177.343 176.300 0.107 0.000 1.154 196 D CA -0.178 53.948 54.000 0.209 0.000 0.859 196 D CB 1.232 42.166 40.800 0.222 0.000 1.045 196 D HN 0.417 nan 8.370 nan 0.000 0.495 197 I N 2.567 123.171 120.570 0.057 0.000 2.179 197 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 197 I C 1.828 177.945 176.117 -0.001 0.000 1.088 197 I CA 0.957 62.264 61.300 0.012 0.000 1.357 197 I CB -0.017 37.971 38.000 -0.020 0.000 1.051 197 I HN 0.400 nan 8.210 nan 0.000 0.409 198 D N 0.740 121.130 120.400 -0.017 0.000 2.144 198 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 198 D C 2.058 178.366 176.300 0.013 0.000 0.984 198 D CA 1.370 55.360 54.000 -0.017 0.000 0.834 198 D CB 0.118 40.904 40.800 -0.024 0.000 0.955 198 D HN 0.315 nan 8.370 nan 0.000 0.465 199 A N -0.499 122.345 122.820 0.041 0.000 2.072 199 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 199 A C 1.003 178.604 177.584 0.028 0.000 1.156 199 A CA 0.608 52.670 52.037 0.042 0.000 0.701 199 A CB 0.100 19.138 19.000 0.064 0.000 0.816 199 A HN 0.233 nan 8.150 nan 0.000 0.458 200 V N 0.092 120.023 119.914 0.029 0.000 5.949 200 V HA -0.193 3.927 4.120 -0.000 0.000 0.287 200 V C -0.451 175.654 176.094 0.019 0.000 0.603 200 V CA 1.593 63.906 62.300 0.022 0.000 0.608 200 V CB -2.109 29.720 31.823 0.010 0.000 0.259 200 V HN 0.625 nan 8.190 nan 0.000 0.742 201 K N 0.453 120.872 120.400 0.031 0.000 2.536 201 K HA 0.696 5.016 4.320 -0.000 0.000 0.269 201 K C -0.562 176.053 176.600 0.025 0.000 0.965 201 K CA -0.827 55.469 56.287 0.015 0.000 0.860 201 K CB 2.786 35.292 32.500 0.011 0.000 1.423 201 K HN 0.262 nan 8.250 nan 0.000 0.438 202 I N 2.073 122.634 120.570 -0.014 0.000 2.339 202 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 202 I C -0.274 175.801 176.117 -0.069 0.000 0.994 202 I CA -0.683 60.604 61.300 -0.020 0.000 1.191 202 I CB 1.366 39.321 38.000 -0.074 0.000 1.343 202 I HN 0.332 nan 8.210 nan 0.000 0.458 203 E N 6.608 126.808 120.200 -0.001 0.000 2.089 203 E HA 0.267 4.617 4.350 -0.000 0.000 0.284 203 E C -0.908 175.646 176.600 -0.077 0.000 1.023 203 E CA -0.436 55.927 56.400 -0.062 0.000 0.819 203 E CB 0.887 30.611 29.700 0.040 0.000 1.076 203 E HN 0.354 nan 8.360 nan 0.000 0.396 204 K N 2.809 123.038 120.400 -0.285 0.000 2.156 204 K HA 0.408 4.728 4.320 -0.000 0.000 0.271 204 K C -0.749 175.694 176.600 -0.261 0.000 0.995 204 K CA -0.495 55.632 56.287 -0.266 0.000 0.890 204 K CB 1.017 33.177 32.500 -0.567 0.000 1.073 204 K HN 0.343 nan 8.250 nan 0.000 0.454 205 F N 2.249 122.252 119.950 0.089 0.000 2.427 205 F HA 0.239 4.766 4.527 -0.000 0.000 0.348 205 F C 0.426 176.325 175.800 0.165 0.000 1.125 205 F CA -0.829 57.232 58.000 0.103 0.000 0.989 205 F CB 1.240 40.304 39.000 0.106 0.000 1.165 205 F HN 0.583 nan 8.300 nan 0.000 0.442 206 N N 1.314 120.143 118.700 0.214 0.000 2.776 206 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 206 N C 1.369 176.960 175.510 0.135 0.000 1.112 206 N CA 1.072 54.207 53.050 0.142 0.000 0.733 206 N CB -0.557 38.095 38.487 0.275 0.000 1.097 206 N HN 0.806 nan 8.380 nan 0.000 0.558 207 E N -0.089 120.194 120.200 0.139 0.000 2.265 207 E HA -0.157 4.192 4.350 -0.000 0.000 0.196 207 E C 0.482 177.121 176.600 0.064 0.000 0.996 207 E CA 1.228 57.733 56.400 0.174 0.000 0.832 207 E CB -0.056 29.668 29.700 0.039 0.000 0.756 207 E HN 0.282 nan 8.360 nan 0.000 0.491 208 D N 0.799 121.184 120.400 -0.026 0.000 2.348 208 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 208 D C 1.482 177.702 176.300 -0.133 0.000 0.998 208 D CA 0.501 54.463 54.000 -0.063 0.000 0.873 208 D CB 0.231 40.987 40.800 -0.074 0.000 0.925 208 D HN 0.285 nan 8.370 nan 0.000 0.524 209 K N -0.583 119.651 120.400 -0.276 0.000 2.214 209 K HA 0.106 4.426 4.320 -0.000 0.000 0.201 209 K C -0.032 176.235 176.600 -0.555 0.000 1.049 209 K CA 0.481 56.414 56.287 -0.589 0.000 0.978 209 K CB 0.574 32.374 32.500 -1.166 0.000 0.842 209 K HN -0.030 nan 8.250 nan 0.000 0.474 210 F N 0.883 120.884 119.950 0.085 0.000 2.507 210 F HA 0.231 4.758 4.527 -0.000 0.000 0.325 210 F C 0.599 176.466 175.800 0.111 0.000 1.116 210 F CA -1.338 56.711 58.000 0.082 0.000 0.930 210 F CB 1.461 40.506 39.000 0.074 0.000 1.146 210 F HN -0.185 nan 8.300 nan 0.000 0.447 211 D N 0.079 120.641 120.400 0.270 0.000 2.194 211 D HA -0.056 4.584 4.640 -0.000 0.000 0.204 211 D C 0.235 176.676 176.300 0.236 0.000 0.964 211 D CA 1.050 55.182 54.000 0.220 0.000 0.846 211 D CB 0.056 40.946 40.800 0.150 0.000 0.962 211 D HN 0.317 nan 8.370 nan 0.000 0.490 212 N N 0.726 119.525 118.700 0.165 0.000 2.520 212 N HA 0.160 4.900 4.740 -0.000 0.000 0.273 212 N C -0.437 175.121 175.510 0.081 0.000 1.155 212 N CA -0.006 53.068 53.050 0.041 0.000 0.967 212 N CB 0.801 39.258 38.487 -0.050 0.000 1.092 212 N HN 0.155 nan 8.380 nan 0.000 0.457 213 Y N -0.866 119.363 120.300 -0.118 0.000 2.562 213 Y HA 0.687 5.237 4.550 -0.000 0.000 0.345 213 Y C -0.547 175.243 175.900 -0.184 0.000 1.045 213 Y CA -1.406 56.537 58.100 -0.263 0.000 1.028 213 Y CB 0.733 38.725 38.460 -0.780 0.000 1.297 213 Y HN 0.426 nan 8.280 nan 0.000 0.463 214 I N 0.606 121.174 120.570 -0.002 0.000 2.863 214 I HA 0.757 4.927 4.170 -0.000 0.000 0.311 214 I C -1.487 174.746 176.117 0.195 0.000 1.026 214 I CA -1.405 59.921 61.300 0.044 0.000 1.077 214 I CB 2.270 40.230 38.000 -0.065 0.000 1.262 214 I HN 0.637 nan 8.210 nan 0.000 0.461 215 L N 4.846 126.217 121.223 0.245 0.000 2.333 215 L HA 0.605 4.945 4.340 -0.000 0.000 0.280 215 L C -0.428 176.568 176.870 0.212 0.000 1.004 215 L CA -0.682 54.316 54.840 0.263 0.000 0.820 215 L CB 1.728 43.948 42.059 0.267 0.000 1.247 215 L HN 0.599 nan 8.230 nan 0.000 0.416 216 I N 0.962 121.666 120.570 0.222 0.000 2.569 216 I HA 0.567 4.736 4.170 -0.000 0.000 0.296 216 I C -1.177 175.121 176.117 0.302 0.000 1.028 216 I CA -1.023 60.422 61.300 0.241 0.000 1.082 216 I CB 2.210 40.324 38.000 0.189 0.000 1.264 216 I HN 0.379 nan 8.210 nan 0.000 0.429 217 L N 6.009 127.402 121.223 0.282 0.000 2.272 217 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 217 L C -1.359 175.627 176.870 0.193 0.000 1.032 217 L CA -0.141 54.831 54.840 0.220 0.000 0.810 217 L CB 1.183 43.337 42.059 0.159 0.000 1.205 217 L HN 0.606 nan 8.230 nan 0.000 0.422 218 F N 5.538 125.442 119.950 -0.076 0.000 2.449 218 F HA 0.407 4.933 4.527 -0.000 0.000 0.342 218 F C 0.570 176.296 175.800 -0.123 0.000 1.127 218 F CA -0.949 56.847 58.000 -0.341 0.000 0.975 218 F CB 1.042 39.801 39.000 -0.401 0.000 1.146 218 F HN 0.676 nan 8.300 nan 0.000 0.444 219 N N 3.223 121.609 118.700 -0.524 0.000 2.230 219 N HA 0.277 5.017 4.740 -0.000 0.000 0.202 219 N C 1.079 176.288 175.510 -0.501 0.000 1.119 219 N CA 0.531 53.384 53.050 -0.328 0.000 0.851 219 N CB 0.670 39.180 38.487 0.039 0.000 0.990 219 N HN 0.921 nan 8.380 nan 0.000 0.497 220 G N 1.037 108.998 108.800 -1.398 0.000 2.284 220 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 220 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 220 G C 0.528 175.191 174.900 -0.395 0.000 1.009 220 G CA 0.240 44.795 45.100 -0.907 0.000 0.625 220 G HN 0.606 nan 8.290 nan 0.000 0.501 221 I N -2.588 117.823 120.570 -0.265 0.000 4.541 221 I HA 0.639 4.809 4.170 -0.000 0.000 0.337 221 I C -0.187 175.821 176.117 -0.183 0.000 1.338 221 I CA -0.039 61.250 61.300 -0.018 0.000 1.244 221 I CB 0.664 38.697 38.000 0.055 0.000 1.417 221 I HN 0.243 nan 8.210 nan 0.000 0.501 222 H N 0.122 119.025 119.070 -0.279 0.000 3.079 222 H HA 0.580 5.136 4.556 -0.000 0.000 0.356 222 H C -2.246 172.997 175.328 -0.141 0.000 1.221 222 H CA -0.405 55.528 56.048 -0.193 0.000 1.185 222 H CB 1.822 31.494 29.762 -0.151 0.000 1.882 222 H HN 0.058 nan 8.280 nan 0.000 0.543 223 Y N 2.039 121.983 120.300 -0.593 0.000 2.409 223 Y HA 0.402 4.952 4.550 -0.000 0.000 0.343 223 Y C -0.328 175.342 175.900 -0.382 0.000 0.973 223 Y CA -0.471 57.464 58.100 -0.275 0.000 1.064 223 Y CB 1.807 40.163 38.460 -0.174 0.000 1.207 223 Y HN 0.620 nan 8.280 nan 0.000 0.452 224 D N -0.126 120.349 120.400 0.124 0.000 2.533 224 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 224 D C -1.014 175.405 176.300 0.197 0.000 1.056 224 D CA -0.597 53.501 54.000 0.164 0.000 1.054 224 D CB 2.222 43.144 40.800 0.204 0.000 1.400 224 D HN 0.367 nan 8.370 nan 0.000 0.533 225 S N -0.283 115.544 115.700 0.211 0.000 2.608 225 S HA 0.663 5.133 4.470 -0.000 0.000 0.291 225 S C -0.750 173.986 174.600 0.226 0.000 1.146 225 S CA -0.655 57.679 58.200 0.224 0.000 1.043 225 S CB 0.458 63.823 63.200 0.274 0.000 1.037 225 S HN 0.264 nan 8.310 nan 0.000 0.520 226 L N 3.321 124.672 121.223 0.214 0.000 2.329 226 L HA 0.592 4.932 4.340 -0.000 0.000 0.279 226 L C 0.035 177.050 176.870 0.242 0.000 1.014 226 L CA -0.680 54.286 54.840 0.210 0.000 0.814 226 L CB 2.121 44.290 42.059 0.184 0.000 1.257 226 L HN 0.857 nan 8.230 nan 0.000 0.424 227 T N 0.284 114.978 114.554 0.233 0.000 2.906 227 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 227 T C -0.587 174.264 174.700 0.251 0.000 1.061 227 T CA -0.799 61.436 62.100 0.224 0.000 1.000 227 T CB 2.175 71.157 68.868 0.190 0.000 1.103 227 T HN 0.559 nan 8.240 nan 0.000 0.486 228 M N 2.744 122.510 119.600 0.277 0.000 2.238 228 M HA 0.381 4.861 4.480 -0.000 0.000 0.350 228 M C -0.462 175.951 176.300 0.188 0.000 1.138 228 M CA -0.085 55.367 55.300 0.253 0.000 1.040 228 M CB 0.152 32.969 32.600 0.361 0.000 1.639 228 M HN 0.879 nan 8.290 nan 0.000 0.451 229 N N 3.524 122.319 118.700 0.157 0.000 2.721 229 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 229 N C -0.722 174.891 175.510 0.172 0.000 1.072 229 N CA 1.632 54.765 53.050 0.139 0.000 0.710 229 N CB -1.487 37.073 38.487 0.121 0.000 0.993 229 N HN 0.951 nan 8.380 nan 0.000 0.547 230 E N -3.694 116.615 120.200 0.182 0.000 2.883 230 E HA -0.296 4.053 4.350 -0.000 0.000 0.271 230 E C 0.213 176.997 176.600 0.308 0.000 1.049 230 E CA 1.300 57.830 56.400 0.216 0.000 0.817 230 E CB -1.261 28.541 29.700 0.170 0.000 1.407 230 E HN 0.630 nan 8.360 nan 0.000 0.434 231 F N -0.183 119.812 119.950 0.074 0.000 1.992 231 F HA 0.215 4.741 4.527 -0.000 0.000 0.291 231 F C 0.142 175.899 175.800 -0.071 0.000 0.983 231 F CA 0.219 58.231 58.000 0.020 0.000 1.181 231 F CB 0.361 39.361 39.000 -0.000 0.000 1.419 231 F HN -0.167 nan 8.300 nan 0.000 0.616 232 K N 1.627 121.970 120.400 -0.095 0.000 2.379 232 K HA 0.239 4.558 4.320 -0.000 0.000 0.284 232 K C 0.440 176.737 176.600 -0.505 0.000 1.044 232 K CA 0.975 57.038 56.287 -0.374 0.000 0.974 232 K CB 0.869 33.238 32.500 -0.218 0.000 0.962 232 K HN 0.476 nan 8.250 nan 0.000 0.474 233 T N -0.632 113.505 114.554 -0.695 0.000 2.954 233 T HA 0.125 4.475 4.350 -0.000 0.000 0.252 233 T C 0.254 174.488 174.700 -0.777 0.000 0.983 233 T CA -0.262 61.483 62.100 -0.591 0.000 0.941 233 T CB 0.416 68.995 68.868 -0.481 0.000 1.141 233 T HN 0.209 nan 8.240 nan 0.000 0.500 234 V N 3.064 122.466 119.914 -0.853 0.000 2.350 234 V HA 0.559 4.679 4.120 -0.000 0.000 0.276 234 V C -0.878 174.676 176.094 -0.899 0.000 1.028 234 V CA -0.935 60.941 62.300 -0.707 0.000 0.860 234 V CB 0.008 31.553 31.823 -0.463 0.000 0.990 234 V HN 0.316 nan 8.190 nan 0.000 0.453 235 F N 2.921 122.497 119.950 -0.623 0.000 2.509 235 F HA 0.536 5.063 4.527 -0.000 0.000 0.334 235 F C 0.363 175.771 175.800 -0.654 0.000 1.060 235 F CA -0.901 56.676 58.000 -0.704 0.000 0.997 235 F CB 1.455 39.839 39.000 -1.027 0.000 1.271 235 F HN 0.430 nan 8.300 nan 0.000 0.488 236 N N -0.112 118.511 118.700 -0.129 0.000 2.346 236 N HA 0.218 4.957 4.740 -0.000 0.000 0.289 236 N C 0.216 175.858 175.510 0.221 0.000 1.027 236 N CA -0.678 52.392 53.050 0.033 0.000 0.864 236 N CB 1.295 39.798 38.487 0.027 0.000 1.370 236 N HN 0.650 nan 8.380 nan 0.000 0.481 237 K N 1.765 122.383 120.400 0.364 0.000 2.442 237 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 237 K C -0.035 176.687 176.600 0.204 0.000 1.042 237 K CA 0.921 57.432 56.287 0.373 0.000 0.958 237 K CB 0.072 32.766 32.500 0.323 0.000 0.766 237 K HN 0.418 nan 8.250 nan 0.000 0.474 238 N N 1.162 119.953 118.700 0.153 0.000 2.230 238 N HA 0.026 4.766 4.740 -0.000 0.000 0.202 238 N C -0.412 175.149 175.510 0.086 0.000 1.119 238 N CA 0.136 53.247 53.050 0.102 0.000 0.851 238 N CB 0.528 39.064 38.487 0.082 0.000 0.990 238 N HN 0.371 nan 8.380 nan 0.000 0.497 239 Q N 0.587 120.446 119.800 0.099 0.000 2.299 239 Q HA 0.188 4.528 4.340 -0.000 0.000 0.246 239 Q C -1.480 174.568 176.000 0.080 0.000 0.935 239 Q CA -1.628 54.223 55.803 0.080 0.000 0.887 239 Q CB 1.131 29.917 28.738 0.080 0.000 1.223 239 Q HN -0.033 nan 8.270 nan 0.000 0.439 240 P HA -0.257 nan 4.420 nan 0.000 0.216 240 P C 0.661 177.996 177.300 0.058 0.000 1.150 240 P CA 1.534 64.666 63.100 0.054 0.000 0.843 240 P CB 0.159 31.884 31.700 0.043 0.000 0.787 241 E N -1.211 119.030 120.200 0.068 0.000 2.489 241 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 241 E C 1.813 178.453 176.600 0.068 0.000 1.057 241 E CA 0.252 56.691 56.400 0.064 0.000 0.866 241 E CB -0.479 29.263 29.700 0.070 0.000 0.916 241 E HN 0.014 nan 8.360 nan 0.000 0.500 242 S N 1.090 116.849 115.700 0.098 0.000 2.356 242 S HA -0.197 4.272 4.470 -0.000 0.000 0.223 242 S C 1.390 176.047 174.600 0.096 0.000 1.032 242 S CA 1.758 60.042 58.200 0.139 0.000 1.005 242 S CB -0.346 62.993 63.200 0.231 0.000 0.867 242 S HN 0.339 nan 8.310 nan 0.000 0.449 243 D N 1.324 121.765 120.400 0.069 0.000 2.104 243 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 243 D C 1.658 177.970 176.300 0.021 0.000 0.994 243 D CA 1.346 55.370 54.000 0.039 0.000 0.830 243 D CB -0.654 40.163 40.800 0.029 0.000 0.959 243 D HN 0.429 nan 8.370 nan 0.000 0.452 244 D N -0.204 120.207 120.400 0.020 0.000 2.144 244 D HA -0.085 4.554 4.640 -0.000 0.000 0.199 244 D C 2.268 178.561 176.300 -0.012 0.000 0.984 244 D CA 0.271 54.276 54.000 0.008 0.000 0.834 244 D CB -0.198 40.611 40.800 0.015 0.000 0.955 244 D HN 0.063 nan 8.370 nan 0.000 0.465 245 V N 0.927 120.820 119.914 -0.034 0.000 2.295 245 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 245 V C 2.575 178.621 176.094 -0.080 0.000 1.049 245 V CA 1.196 63.426 62.300 -0.117 0.000 1.024 245 V CB -0.432 31.203 31.823 -0.314 0.000 0.648 245 V HN 0.216 nan 8.190 nan 0.000 0.447 246 L N -0.601 120.608 121.223 -0.024 0.000 2.093 246 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 246 L C 2.612 179.477 176.870 -0.007 0.000 1.085 246 L CA 1.736 56.575 54.840 -0.002 0.000 0.755 246 L CB -1.039 41.022 42.059 0.003 0.000 0.904 246 L HN 0.330 nan 8.230 nan 0.000 0.435 247 T N 0.113 114.662 114.554 -0.008 0.000 2.746 247 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 247 T C 2.038 176.735 174.700 -0.004 0.000 1.039 247 T CA 1.442 63.538 62.100 -0.006 0.000 1.142 247 T CB -0.204 68.662 68.868 -0.003 0.000 0.866 247 T HN 0.451 nan 8.240 nan 0.000 0.444 248 A N 1.325 124.141 122.820 -0.008 0.000 1.933 248 A HA 0.175 4.494 4.320 -0.000 0.000 0.218 248 A C 2.632 180.216 177.584 0.000 0.000 1.175 248 A CA 1.791 53.825 52.037 -0.004 0.000 0.628 248 A CB -1.048 17.948 19.000 -0.007 0.000 0.814 248 A HN 0.504 nan 8.150 nan 0.000 0.444 249 A N -0.271 122.549 122.820 -0.001 0.000 1.902 249 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 249 A C 2.177 179.774 177.584 0.022 0.000 1.181 249 A CA 1.514 53.563 52.037 0.019 0.000 0.623 249 A CB -0.578 18.443 19.000 0.035 0.000 0.818 249 A HN 0.470 nan 8.150 nan 0.000 0.443 250 L N -1.260 119.971 121.223 0.014 0.000 2.093 250 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 250 L C 2.861 179.735 176.870 0.007 0.000 1.085 250 L CA 1.630 56.477 54.840 0.011 0.000 0.755 250 L CB -0.350 41.710 42.059 0.002 0.000 0.904 250 L HN 0.453 nan 8.230 nan 0.000 0.435 251 Q N 0.107 119.909 119.800 0.004 0.000 2.119 251 Q HA -0.204 4.135 4.340 -0.000 0.000 0.201 251 Q C 1.975 177.975 176.000 -0.001 0.000 0.972 251 Q CA 1.454 57.258 55.803 0.001 0.000 0.847 251 Q CB -0.289 28.449 28.738 0.001 0.000 0.903 251 Q HN 0.322 nan 8.270 nan 0.000 0.433 252 L N 0.116 121.339 121.223 -0.001 0.000 2.017 252 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 252 L C 2.036 178.897 176.870 -0.015 0.000 1.073 252 L CA 2.308 57.142 54.840 -0.011 0.000 0.745 252 L CB -1.251 40.806 42.059 -0.004 0.000 0.894 252 L HN 0.224 nan 8.230 nan 0.000 0.432 253 A N -1.576 121.245 122.820 0.002 0.000 1.908 253 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 253 A C 2.539 180.125 177.584 0.002 0.000 1.181 253 A CA 2.049 54.090 52.037 0.006 0.000 0.627 253 A CB -1.216 17.799 19.000 0.026 0.000 0.818 253 A HN 0.546 nan 8.150 nan 0.000 0.445 254 S N -0.015 115.687 115.700 0.003 0.000 2.368 254 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 254 S C 1.963 176.566 174.600 0.005 0.000 1.030 254 S CA 1.722 59.924 58.200 0.003 0.000 0.999 254 S CB -0.569 62.632 63.200 0.002 0.000 0.844 254 S HN 0.647 nan 8.310 nan 0.000 0.459 255 N N 1.467 120.167 118.700 -0.000 0.000 2.120 255 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 255 N C 1.744 177.267 175.510 0.021 0.000 1.024 255 N CA 1.174 54.227 53.050 0.005 0.000 0.852 255 N CB -0.663 37.819 38.487 -0.009 0.000 1.003 255 N HN 0.405 nan 8.380 nan 0.000 0.424 256 L N 0.922 122.139 121.223 -0.010 0.000 2.093 256 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 256 L C 2.423 179.368 176.870 0.125 0.000 1.085 256 L CA 1.054 55.902 54.840 0.013 0.000 0.755 256 L CB -0.336 41.654 42.059 -0.114 0.000 0.904 256 L HN 0.183 nan 8.230 nan 0.000 0.435 257 K N 0.249 120.672 120.400 0.039 0.000 2.057 257 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 257 K C 2.071 178.675 176.600 0.007 0.000 1.049 257 K CA 1.511 57.802 56.287 0.006 0.000 0.931 257 K CB 0.006 32.500 32.500 -0.010 0.000 0.714 257 K HN 0.375 nan 8.250 nan 0.000 0.440 258 Q N -0.488 119.326 119.800 0.023 0.000 2.297 258 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 258 Q C 1.118 177.133 176.000 0.025 0.000 0.962 258 Q CA 1.557 57.369 55.803 0.014 0.000 0.879 258 Q CB 0.287 29.034 28.738 0.015 0.000 0.947 258 Q HN 0.439 nan 8.270 nan 0.000 0.462 259 T N -3.464 111.143 114.554 0.088 0.000 3.176 259 T HA 0.401 4.750 4.350 -0.000 0.000 0.263 259 T C 0.748 175.411 174.700 -0.061 0.000 1.021 259 T CA 0.042 62.201 62.100 0.098 0.000 0.905 259 T CB 0.631 69.649 68.868 0.250 0.000 1.057 259 T HN 0.285 nan 8.240 nan 0.000 0.558 260 G N 0.937 109.668 108.800 -0.115 0.000 2.473 260 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.289 260 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.289 260 G C -0.172 174.383 174.900 -0.576 0.000 1.084 260 G CA -0.041 44.870 45.100 -0.315 0.000 1.215 260 G HN 0.565 nan 8.290 nan 0.000 0.527 261 Y N -0.251 119.878 120.300 -0.285 0.000 2.540 261 Y HA 0.363 4.913 4.550 -0.000 0.000 0.257 261 Y C 1.478 177.083 175.900 -0.491 0.000 1.090 261 Y CA 0.321 58.242 58.100 -0.299 0.000 1.242 261 Y CB 0.693 39.078 38.460 -0.124 0.000 1.325 261 Y HN 0.752 nan 8.280 nan 0.000 0.544 262 S N -0.253 115.171 115.700 -0.460 0.000 2.593 262 S HA 0.778 5.248 4.470 -0.000 0.000 0.297 262 S C -0.837 173.306 174.600 -0.760 0.000 1.112 262 S CA -0.428 57.503 58.200 -0.448 0.000 1.043 262 S CB 1.441 64.519 63.200 -0.204 0.000 1.054 262 S HN 0.039 nan 8.310 nan 0.000 0.516 263 F N 0.000 119.891 119.950 -0.098 0.000 2.286 263 F HA 0.000 4.527 4.527 0.000 0.000 0.279 263 F CA 0.000 57.961 58.000 -0.066 0.000 1.383 263 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 263 F HN 0.000 nan 8.300 nan 0.000 0.574