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 2gee_1_A DATA FIRST_RESID 87 DATA SEQUENCE PRGSHMEVPQ PTDLSFVDIT DSSIGLRWTP LNSSTIIGYR ITVVAAGEGI DATA SEQUENCE PIFEDFVDSS VGYYTVTGLE PGIDYDISVY TVKNGGESTP TTLTQQTAVP DATA SEQUENCE PPTDLRFTNI GPDTMRVTWA PPPSIDLTNF LVRYSPVKNE EDVAELSISP DATA SEQUENCE SDNAVVLTNL LPGTEYVVSV SSVYEQHEST PLRGRQKT 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 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P C 0.000 177.344 177.300 0.073 0.000 1.155 87 P CA 0.000 63.126 63.100 0.043 0.000 0.800 87 P CB 0.000 31.720 31.700 0.034 0.000 0.726 88 R N 0.810 121.380 120.500 0.117 0.000 2.241 88 R HA 0.200 4.535 4.340 -0.008 0.000 0.224 88 R C 1.557 178.022 176.300 0.275 0.000 1.101 88 R CA 1.569 57.811 56.100 0.237 0.000 0.995 88 R CB -1.214 29.282 30.300 0.327 0.000 0.870 88 R HN 0.417 nan 8.270 nan 0.000 0.463 89 G N 2.004 110.940 108.800 0.226 0.000 2.690 89 G HA2 -0.531 3.424 3.960 -0.008 0.000 0.362 89 G HA3 -0.531 3.424 3.960 -0.008 0.000 0.362 89 G C 0.333 175.282 174.900 0.082 0.000 1.132 89 G CA 2.031 47.225 45.100 0.157 0.000 0.922 89 G HN 0.822 nan 8.290 nan 0.000 0.595 90 S N 1.636 117.236 115.700 -0.166 0.000 3.723 90 S HA 0.202 4.667 4.470 -0.008 0.000 0.440 90 S C 0.165 174.417 174.600 -0.580 0.000 0.901 90 S CA 1.666 59.693 58.200 -0.287 0.000 1.831 90 S CB -0.633 62.403 63.200 -0.274 0.000 1.036 90 S HN 0.995 nan 8.310 nan 0.000 0.614 91 H N 1.592 120.663 119.070 0.002 0.000 2.943 91 H HA 0.763 5.314 4.556 -0.008 0.000 0.323 91 H C -0.404 174.926 175.328 0.005 0.000 1.296 91 H CA -1.007 55.043 56.048 0.003 0.000 1.155 91 H CB 1.620 31.385 29.762 0.004 0.000 1.882 91 H HN 0.677 nan 8.280 nan 0.000 0.553 92 M N 1.057 120.817 119.600 0.266 0.000 2.597 92 M HA 0.184 4.659 4.480 -0.008 0.000 0.154 92 M C -1.578 174.825 176.300 0.171 0.000 0.900 92 M CA -0.268 55.114 55.300 0.137 0.000 0.720 92 M CB 0.774 33.428 32.600 0.090 0.000 2.813 92 M HN 0.600 nan 8.290 nan 0.000 0.359 93 E N 1.704 121.932 120.200 0.047 0.000 2.485 93 E HA 0.248 4.593 4.350 -0.008 0.000 0.266 93 E C -0.930 175.682 176.600 0.020 0.000 1.137 93 E CA 0.193 56.553 56.400 -0.068 0.000 1.010 93 E CB 0.719 30.353 29.700 -0.109 0.000 0.986 93 E HN 0.633 nan 8.360 nan 0.000 0.460 94 V N 5.312 125.225 119.914 -0.002 0.000 2.304 94 V HA 0.203 4.318 4.120 -0.008 0.000 0.262 94 V C -2.139 173.970 176.094 0.024 0.000 1.061 94 V CA -1.540 60.781 62.300 0.036 0.000 0.872 94 V CB 0.382 32.233 31.823 0.048 0.000 1.077 94 V HN 0.647 nan 8.190 nan 0.000 0.480 95 P HA 0.090 nan 4.420 nan 0.000 0.269 95 P C -0.059 177.273 177.300 0.052 0.000 1.209 95 P CA -0.010 63.111 63.100 0.036 0.000 0.776 95 P CB 0.473 32.201 31.700 0.046 0.000 0.876 96 Q N 4.740 124.559 119.800 0.033 0.000 2.237 96 Q HA 0.466 4.801 4.340 -0.008 0.000 0.219 96 Q C -2.513 173.517 176.000 0.049 0.000 0.999 96 Q CA -1.943 53.876 55.803 0.028 0.000 0.959 96 Q CB -0.369 28.349 28.738 -0.033 0.000 1.173 96 Q HN 0.260 nan 8.270 nan 0.000 0.527 97 P HA 0.186 nan 4.420 nan 0.000 0.302 97 P C -0.607 176.704 177.300 0.018 0.000 1.307 97 P CA -0.053 63.072 63.100 0.042 0.000 0.754 97 P CB 0.852 32.499 31.700 -0.088 0.000 1.298 98 T N -5.515 109.072 114.554 0.055 0.000 2.841 98 T HA 0.365 4.710 4.350 -0.008 0.000 0.296 98 T C -0.907 173.818 174.700 0.042 0.000 1.166 98 T CA -0.714 61.403 62.100 0.029 0.000 1.007 98 T CB 0.528 69.412 68.868 0.027 0.000 1.253 98 T HN 0.501 nan 8.240 nan 0.000 0.511 99 D N 0.201 120.604 120.400 0.005 0.000 2.746 99 D HA -0.129 4.506 4.640 -0.008 0.000 0.241 99 D C -0.395 175.892 176.300 -0.021 0.000 1.140 99 D CA 0.094 54.086 54.000 -0.013 0.000 0.707 99 D CB -0.970 39.829 40.800 -0.001 0.000 1.034 99 D HN 0.547 nan 8.370 nan 0.000 0.423 100 L N 0.610 121.789 121.223 -0.074 0.000 2.410 100 L HA 0.276 4.611 4.340 -0.008 0.000 0.273 100 L C 0.163 176.800 176.870 -0.388 0.000 1.144 100 L CA 0.561 55.304 54.840 -0.161 0.000 0.863 100 L CB 1.365 43.297 42.059 -0.211 0.000 1.140 100 L HN 0.130 nan 8.230 nan 0.000 0.463 101 S N 5.188 120.674 115.700 -0.357 0.000 2.521 101 S HA 0.741 5.206 4.470 -0.008 0.000 0.295 101 S C -1.068 173.338 174.600 -0.324 0.000 1.098 101 S CA -0.527 57.456 58.200 -0.363 0.000 0.999 101 S CB 0.480 63.608 63.200 -0.119 0.000 1.034 101 S HN 0.413 nan 8.310 nan 0.000 0.483 102 F N 2.951 122.948 119.950 0.078 0.000 2.518 102 F HA 0.618 5.139 4.527 -0.009 0.000 0.323 102 F C -0.053 175.767 175.800 0.034 0.000 1.129 102 F CA -1.065 56.977 58.000 0.070 0.000 0.920 102 F CB 1.898 40.941 39.000 0.072 0.000 1.160 102 F HN 0.317 nan 8.300 nan 0.000 0.440 103 V N 3.062 123.100 119.914 0.208 0.000 2.715 103 V HA 0.496 4.611 4.120 -0.008 0.000 0.310 103 V C -1.135 174.999 176.094 0.067 0.000 1.054 103 V CA -0.052 62.306 62.300 0.098 0.000 0.928 103 V CB 2.153 34.001 31.823 0.042 0.000 1.007 103 V HN 0.864 nan 8.190 nan 0.000 0.437 104 D N 2.392 122.813 120.400 0.036 0.000 3.604 104 D HA 0.355 4.990 4.640 -0.008 0.000 0.169 104 D C 0.958 177.250 176.300 -0.013 0.000 1.155 104 D CA 0.296 54.296 54.000 0.000 0.000 1.422 104 D CB -0.147 40.654 40.800 0.002 0.000 1.132 104 D HN 0.471 nan 8.370 nan 0.000 0.254 105 I N 0.862 121.426 120.570 -0.010 0.000 4.890 105 I HA -0.490 3.675 4.170 -0.008 0.000 0.042 105 I C 1.498 177.603 176.117 -0.020 0.000 0.636 105 I CA 2.905 64.198 61.300 -0.012 0.000 0.289 105 I CB -1.352 36.650 38.000 0.003 0.000 0.358 105 I HN 0.616 nan 8.210 nan 0.000 0.160 106 T N 1.394 115.939 114.554 -0.014 0.000 8.355 106 T HA -0.308 4.037 4.350 -0.008 0.000 0.394 106 T C 0.254 174.939 174.700 -0.024 0.000 1.506 106 T CA 2.598 64.688 62.100 -0.018 0.000 2.484 106 T CB -1.571 67.284 68.868 -0.023 0.000 2.953 106 T HN 1.925 nan 8.240 nan 0.000 1.294 107 D N -2.123 118.261 120.400 -0.027 0.000 2.712 107 D HA -0.096 4.539 4.640 -0.008 0.000 0.149 107 D C 0.257 176.531 176.300 -0.043 0.000 0.985 107 D CA 1.278 55.259 54.000 -0.032 0.000 0.854 107 D CB -1.717 39.067 40.800 -0.027 0.000 0.834 107 D HN 0.651 nan 8.370 nan 0.000 0.429 108 S N -2.046 113.624 115.700 -0.049 0.000 2.769 108 S HA -0.241 4.224 4.470 -0.008 0.000 0.264 108 S C 0.279 174.832 174.600 -0.079 0.000 1.288 108 S CA 1.449 59.612 58.200 -0.061 0.000 1.378 108 S CB -1.278 61.891 63.200 -0.052 0.000 1.702 108 S HN 1.348 nan 8.310 nan 0.000 0.656 109 S N 1.031 116.688 115.700 -0.072 0.000 2.416 109 S HA 0.590 5.055 4.470 -0.008 0.000 0.287 109 S C -0.377 174.170 174.600 -0.089 0.000 1.139 109 S CA -0.580 57.569 58.200 -0.085 0.000 1.058 109 S CB 0.328 63.485 63.200 -0.071 0.000 0.967 109 S HN 0.432 nan 8.310 nan 0.000 0.495 110 I N 5.516 126.012 120.570 -0.123 0.000 2.331 110 I HA 0.693 4.858 4.170 -0.008 0.000 0.292 110 I C 0.367 176.428 176.117 -0.093 0.000 0.998 110 I CA -0.036 61.198 61.300 -0.110 0.000 1.267 110 I CB 0.913 38.805 38.000 -0.181 0.000 1.386 110 I HN 0.637 nan 8.210 nan 0.000 0.476 111 G N 7.542 116.339 108.800 -0.005 0.000 2.372 111 G HA2 0.559 4.514 3.960 -0.008 0.000 0.323 111 G HA3 0.559 4.514 3.960 -0.008 0.000 0.323 111 G C -1.607 173.420 174.900 0.213 0.000 1.152 111 G CA -0.526 44.598 45.100 0.041 0.000 0.906 111 G HN 0.675 nan 8.290 nan 0.000 0.460 112 L N 3.053 124.479 121.223 0.338 0.000 2.333 112 L HA 0.831 5.166 4.340 -0.008 0.000 0.280 112 L C 0.081 177.316 176.870 0.609 0.000 1.004 112 L CA -1.082 54.153 54.840 0.658 0.000 0.820 112 L CB 1.273 43.898 42.059 0.943 0.000 1.247 112 L HN 0.745 nan 8.230 nan 0.000 0.416 113 R N 3.457 124.209 120.500 0.420 0.000 2.837 113 R HA 0.882 5.217 4.340 -0.008 0.000 0.271 113 R C -1.798 174.647 176.300 0.242 0.000 0.993 113 R CA -0.722 55.457 56.100 0.132 0.000 0.931 113 R CB 1.527 31.810 30.300 -0.029 0.000 1.206 113 R HN 0.810 nan 8.270 nan 0.000 0.474 114 W N -0.763 120.513 121.300 -0.039 0.000 2.923 114 W HA 0.535 5.192 4.660 -0.005 0.000 0.373 114 W C -1.781 174.674 176.519 -0.105 0.000 1.205 114 W CA -0.975 56.306 57.345 -0.107 0.000 1.180 114 W CB 0.632 29.993 29.460 -0.165 0.000 1.477 114 W HN 0.475 nan 8.180 nan 0.000 0.581 115 T N 2.102 116.750 114.554 0.157 0.000 2.795 115 T HA 0.430 4.775 4.350 -0.008 0.000 0.282 115 T C -2.563 172.254 174.700 0.195 0.000 0.980 115 T CA -1.285 60.858 62.100 0.070 0.000 1.012 115 T CB 1.110 70.011 68.868 0.056 0.000 0.936 115 T HN 0.057 nan 8.240 nan 0.000 0.457 116 P HA 0.020 nan 4.420 nan 0.000 0.264 116 P C 0.404 177.864 177.300 0.266 0.000 1.179 116 P CA -0.298 62.970 63.100 0.279 0.000 0.763 116 P CB 0.335 32.169 31.700 0.222 0.000 0.806 117 L N 1.722 123.165 121.223 0.366 0.000 2.475 117 L HA 0.231 4.566 4.340 -0.008 0.000 0.250 117 L C 0.953 177.919 176.870 0.159 0.000 1.224 117 L CA -0.214 54.767 54.840 0.236 0.000 0.821 117 L CB 0.358 42.565 42.059 0.248 0.000 1.141 117 L HN 0.212 nan 8.230 nan 0.000 0.494 118 N N -0.086 118.679 118.700 0.108 0.000 2.336 118 N HA -0.069 4.666 4.740 -0.008 0.000 0.177 118 N C 0.625 176.177 175.510 0.069 0.000 1.018 118 N CA 0.650 53.748 53.050 0.079 0.000 0.878 118 N CB -0.031 38.491 38.487 0.058 0.000 0.997 118 N HN 0.740 nan 8.380 nan 0.000 0.433 119 S N 1.893 117.633 115.700 0.067 0.000 2.737 119 S HA -0.016 4.449 4.470 -0.008 0.000 0.315 119 S C 0.232 174.861 174.600 0.048 0.000 1.236 119 S CA -0.414 57.819 58.200 0.055 0.000 1.093 119 S CB -0.109 63.122 63.200 0.052 0.000 0.832 119 S HN 0.287 nan 8.310 nan 0.000 0.507 120 S N 4.570 120.294 115.700 0.041 0.000 2.572 120 S HA 0.254 4.719 4.470 -0.008 0.000 0.279 120 S C 0.651 175.265 174.600 0.023 0.000 1.341 120 S CA -0.215 58.005 58.200 0.033 0.000 1.043 120 S CB 0.391 63.608 63.200 0.028 0.000 0.887 120 S HN 1.032 nan 8.310 nan 0.000 0.516 121 T N 0.325 114.890 114.554 0.018 0.000 3.970 121 T HA -0.196 4.149 4.350 -0.008 0.000 0.361 121 T C 0.026 174.722 174.700 -0.006 0.000 0.758 121 T CA 0.604 62.709 62.100 0.008 0.000 1.940 121 T CB -1.864 67.007 68.868 0.005 0.000 1.821 121 T HN 0.750 nan 8.240 nan 0.000 0.818 122 I N 0.645 121.206 120.570 -0.015 0.000 2.779 122 I HA 0.131 4.296 4.170 -0.008 0.000 0.285 122 I C 1.284 177.355 176.117 -0.076 0.000 1.134 122 I CA -0.459 60.803 61.300 -0.063 0.000 1.398 122 I CB 0.440 38.377 38.000 -0.105 0.000 1.404 122 I HN 0.123 nan 8.210 nan 0.000 0.587 123 I N 4.640 125.148 120.570 -0.103 0.000 3.081 123 I HA 0.311 4.476 4.170 -0.008 0.000 0.274 123 I C 0.997 177.060 176.117 -0.091 0.000 1.178 123 I CA 1.012 62.269 61.300 -0.071 0.000 1.460 123 I CB -0.743 37.227 38.000 -0.050 0.000 1.137 123 I HN 0.837 nan 8.210 nan 0.000 0.443 124 G N -0.844 107.819 108.800 -0.227 0.000 2.351 124 G HA2 0.214 4.169 3.960 -0.008 0.000 0.279 124 G HA3 0.214 4.169 3.960 -0.008 0.000 0.279 124 G C -1.950 172.634 174.900 -0.527 0.000 1.297 124 G CA -0.696 44.249 45.100 -0.258 0.000 0.886 124 G HN -0.059 nan 8.290 nan 0.000 0.493 125 Y N -0.417 119.947 120.300 0.107 0.000 2.536 125 Y HA 0.831 5.377 4.550 -0.007 0.000 0.347 125 Y C 0.473 176.372 175.900 -0.002 0.000 1.000 125 Y CA -0.874 57.232 58.100 0.010 0.000 1.051 125 Y CB 2.532 40.956 38.460 -0.060 0.000 1.259 125 Y HN 0.556 nan 8.280 nan 0.000 0.468 126 R N 2.287 122.856 120.500 0.115 0.000 2.513 126 R HA 0.724 5.059 4.340 -0.008 0.000 0.301 126 R C -2.123 174.187 176.300 0.016 0.000 0.968 126 R CA -0.708 55.434 56.100 0.069 0.000 0.872 126 R CB 1.075 31.390 30.300 0.025 0.000 1.177 126 R HN 0.701 nan 8.270 nan 0.000 0.444 127 I N 2.477 122.968 120.570 -0.131 0.000 2.498 127 I HA 0.334 4.499 4.170 -0.008 0.000 0.290 127 I C -0.057 176.058 176.117 -0.003 0.000 1.032 127 I CA -0.448 60.719 61.300 -0.222 0.000 1.073 127 I CB 2.298 39.759 38.000 -0.898 0.000 1.251 127 I HN 0.603 nan 8.210 nan 0.000 0.426 128 T N 2.565 117.197 114.554 0.129 0.000 2.887 128 T HA 0.878 5.223 4.350 -0.008 0.000 0.288 128 T C -0.799 174.022 174.700 0.201 0.000 1.021 128 T CA -0.803 61.413 62.100 0.194 0.000 1.000 128 T CB 1.741 70.722 68.868 0.188 0.000 1.034 128 T HN 0.247 nan 8.240 nan 0.000 0.467 129 V N 2.585 122.642 119.914 0.238 0.000 2.531 129 V HA 0.690 4.805 4.120 -0.008 0.000 0.301 129 V C -0.794 175.401 176.094 0.168 0.000 1.034 129 V CA -0.669 61.755 62.300 0.208 0.000 0.865 129 V CB 1.791 33.766 31.823 0.252 0.000 0.995 129 V HN 0.963 nan 8.190 nan 0.000 0.424 130 V N 3.261 123.257 119.914 0.138 0.000 2.733 130 V HA 0.725 4.840 4.120 -0.008 0.000 0.306 130 V C 0.314 176.341 176.094 -0.111 0.000 1.084 130 V CA -0.852 61.448 62.300 0.001 0.000 0.905 130 V CB 1.942 33.755 31.823 -0.018 0.000 1.010 130 V HN 1.002 nan 8.190 nan 0.000 0.424 131 A N 3.007 125.603 122.820 -0.372 0.000 2.511 131 A HA 0.607 4.922 4.320 -0.008 0.000 0.242 131 A C 0.953 178.336 177.584 -0.336 0.000 1.069 131 A CA 0.423 52.047 52.037 -0.689 0.000 0.763 131 A CB 0.396 18.990 19.000 -0.676 0.000 1.001 131 A HN 1.710 nan 8.150 nan 0.000 0.498 132 A N 2.473 125.124 122.820 -0.282 0.000 3.048 132 A HA 0.514 4.829 4.320 -0.008 0.000 0.264 132 A C 1.092 178.601 177.584 -0.125 0.000 1.796 132 A CA 0.640 52.589 52.037 -0.147 0.000 1.445 132 A CB -1.227 17.717 19.000 -0.094 0.000 1.074 132 A HN 1.836 nan 8.150 nan 0.000 0.621 133 G N -0.151 108.574 108.800 -0.124 0.000 3.432 133 G HA2 0.184 4.139 3.960 -0.008 0.000 0.124 133 G HA3 0.184 4.139 3.960 -0.008 0.000 0.124 133 G C 0.109 174.961 174.900 -0.080 0.000 1.237 133 G CA -0.182 44.861 45.100 -0.095 0.000 1.347 133 G HN 0.461 nan 8.290 nan 0.000 0.654 134 E N -0.211 119.936 120.200 -0.089 0.000 2.620 134 E HA 0.497 4.842 4.350 -0.008 0.000 0.255 134 E C -0.113 176.444 176.600 -0.072 0.000 1.346 134 E CA -0.069 56.288 56.400 -0.071 0.000 1.013 134 E CB 1.022 30.682 29.700 -0.067 0.000 1.131 134 E HN 0.423 nan 8.360 nan 0.000 0.608 135 G N 0.453 109.219 108.800 -0.056 0.000 3.764 135 G HA2 0.500 4.455 3.960 -0.008 0.000 0.333 135 G HA3 0.500 4.455 3.960 -0.008 0.000 0.333 135 G C -0.148 174.727 174.900 -0.041 0.000 1.551 135 G CA -0.097 44.974 45.100 -0.050 0.000 0.995 135 G HN 0.460 nan 8.290 nan 0.000 0.485 136 I N 0.369 120.906 120.570 -0.055 0.000 5.393 136 I HA 0.062 4.227 4.170 -0.008 0.000 0.340 136 I C -1.399 174.681 176.117 -0.063 0.000 1.117 136 I CA -0.184 61.093 61.300 -0.037 0.000 1.603 136 I CB 0.504 38.491 38.000 -0.022 0.000 1.948 136 I HN 0.157 nan 8.210 nan 0.000 0.653 137 P HA 0.121 nan 4.420 nan 0.000 0.263 137 P C 0.374 177.393 177.300 -0.467 0.000 1.386 137 P CA 0.593 63.532 63.100 -0.269 0.000 0.797 137 P CB -0.061 31.483 31.700 -0.261 0.000 1.381 138 I N -0.020 120.413 120.570 -0.229 0.000 2.692 138 I HA 0.094 4.259 4.170 -0.008 0.000 0.284 138 I C -0.625 175.476 176.117 -0.028 0.000 1.159 138 I CA 0.078 61.286 61.300 -0.153 0.000 1.423 138 I CB 0.350 38.341 38.000 -0.016 0.000 1.380 138 I HN -0.206 nan 8.210 nan 0.000 0.580 139 F N 5.759 125.776 119.950 0.112 0.000 2.532 139 F HA 0.544 5.066 4.527 -0.009 0.000 0.321 139 F C 0.076 175.963 175.800 0.144 0.000 1.089 139 F CA -0.991 57.082 58.000 0.122 0.000 0.926 139 F CB 1.504 40.581 39.000 0.128 0.000 1.168 139 F HN 0.421 nan 8.300 nan 0.000 0.459 140 E N 1.596 122.011 120.200 0.358 0.000 2.340 140 E HA 0.409 4.754 4.350 -0.008 0.000 0.273 140 E C -2.015 174.752 176.600 0.280 0.000 0.891 140 E CA -0.550 56.009 56.400 0.266 0.000 0.757 140 E CB 2.382 32.187 29.700 0.175 0.000 1.231 140 E HN 0.585 nan 8.360 nan 0.000 0.439 141 D N 2.056 122.616 120.400 0.266 0.000 2.596 141 D HA 0.395 5.030 4.640 -0.008 0.000 0.234 141 D C -1.523 174.904 176.300 0.211 0.000 1.181 141 D CA -0.361 53.810 54.000 0.286 0.000 0.856 141 D CB 1.674 42.770 40.800 0.493 0.000 1.498 141 D HN 0.400 nan 8.370 nan 0.000 0.446 142 F N 0.283 120.269 119.950 0.061 0.000 2.557 142 F HA 0.616 5.139 4.527 -0.007 0.000 0.316 142 F C -0.883 174.966 175.800 0.082 0.000 1.141 142 F CA -0.950 57.073 58.000 0.037 0.000 0.922 142 F CB 0.817 39.827 39.000 0.016 0.000 1.194 142 F HN 0.062 nan 8.300 nan 0.000 0.443 143 V N -0.211 119.712 119.914 0.015 0.000 3.103 143 V HA 0.638 4.753 4.120 -0.008 0.000 0.318 143 V C -0.528 175.636 176.094 0.116 0.000 1.114 143 V CA -0.733 61.560 62.300 -0.011 0.000 1.020 143 V CB 1.849 33.745 31.823 0.123 0.000 1.085 143 V HN 0.825 nan 8.190 nan 0.000 0.446 144 D N 1.113 121.557 120.400 0.073 0.000 2.383 144 D HA 0.252 4.887 4.640 -0.008 0.000 0.248 144 D C 1.410 177.789 176.300 0.130 0.000 1.170 144 D CA 0.389 54.439 54.000 0.084 0.000 0.977 144 D CB 1.591 42.417 40.800 0.044 0.000 1.120 144 D HN 0.776 nan 8.370 nan 0.000 0.481 145 S N -0.125 115.611 115.700 0.061 0.000 2.419 145 S HA -0.181 4.284 4.470 -0.008 0.000 0.235 145 S C 1.709 176.422 174.600 0.188 0.000 1.019 145 S CA 1.157 59.400 58.200 0.072 0.000 0.982 145 S CB -0.269 62.935 63.200 0.007 0.000 0.789 145 S HN 0.552 nan 8.310 nan 0.000 0.490 146 S N 0.329 116.098 115.700 0.116 0.000 2.631 146 S HA 0.278 4.743 4.470 -0.008 0.000 0.217 146 S C 0.296 174.927 174.600 0.051 0.000 0.958 146 S CA -0.496 57.753 58.200 0.082 0.000 0.920 146 S CB -0.335 62.890 63.200 0.042 0.000 0.776 146 S HN 0.211 nan 8.310 nan 0.000 0.517 147 V N 1.006 120.971 119.914 0.085 0.000 2.513 147 V HA 0.737 4.852 4.120 -0.008 0.000 0.299 147 V C 0.875 176.890 176.094 -0.131 0.000 1.035 147 V CA -0.277 61.980 62.300 -0.071 0.000 0.889 147 V CB 1.555 33.318 31.823 -0.101 0.000 0.988 147 V HN 0.361 nan 8.190 nan 0.000 0.440 148 G N 3.290 111.794 108.800 -0.493 0.000 3.969 148 G HA2 0.479 4.433 3.960 -0.008 0.000 0.291 148 G HA3 0.479 4.433 3.960 -0.008 0.000 0.291 148 G C -0.405 173.547 174.900 -1.581 0.000 1.016 148 G CA 0.041 44.427 45.100 -1.190 0.000 0.819 148 G HN 0.819 nan 8.290 nan 0.000 0.493 149 Y N -1.625 118.095 120.300 -0.967 0.000 2.677 149 Y HA 0.737 5.286 4.550 -0.002 0.000 0.334 149 Y C -1.309 174.687 175.900 0.160 0.000 1.196 149 Y CA -2.822 55.016 58.100 -0.436 0.000 1.059 149 Y CB 0.898 39.206 38.460 -0.252 0.000 1.315 149 Y HN 0.342 nan 8.280 nan 0.000 0.455 150 Y N -0.565 119.923 120.300 0.313 0.000 2.702 150 Y HA 0.740 5.285 4.550 -0.009 0.000 0.336 150 Y C -1.632 174.413 175.900 0.242 0.000 1.203 150 Y CA -0.601 57.635 58.100 0.227 0.000 1.072 150 Y CB 1.605 40.196 38.460 0.218 0.000 1.327 150 Y HN 1.074 nan 8.280 nan 0.000 0.456 151 T N 0.212 114.482 114.554 -0.472 0.000 2.916 151 T HA 0.830 5.175 4.350 -0.008 0.000 0.292 151 T C -1.631 172.740 174.700 -0.548 0.000 1.055 151 T CA -0.793 61.023 62.100 -0.473 0.000 1.009 151 T CB 1.709 70.476 68.868 -0.167 0.000 1.118 151 T HN 0.799 nan 8.240 nan 0.000 0.497 152 V N 2.130 121.812 119.914 -0.388 0.000 2.709 152 V HA 0.729 4.844 4.120 -0.008 0.000 0.308 152 V C 0.500 176.480 176.094 -0.189 0.000 1.062 152 V CA -0.704 61.437 62.300 -0.266 0.000 0.901 152 V CB 2.056 33.777 31.823 -0.170 0.000 1.003 152 V HN 1.349 nan 8.190 nan 0.000 0.425 153 T N -0.312 114.137 114.554 -0.175 0.000 2.937 153 T HA 0.656 5.001 4.350 -0.008 0.000 0.283 153 T C 0.837 175.491 174.700 -0.077 0.000 1.012 153 T CA -0.043 61.984 62.100 -0.123 0.000 0.997 153 T CB 1.488 70.289 68.868 -0.112 0.000 1.136 153 T HN 2.071 nan 8.240 nan 0.000 0.551 154 G N 0.938 109.708 108.800 -0.051 0.000 2.395 154 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.292 154 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.292 154 G C -0.073 174.849 174.900 0.038 0.000 0.953 154 G CA 0.302 45.397 45.100 -0.008 0.000 1.207 154 G HN 0.812 nan 8.290 nan 0.000 0.503 155 L N -0.958 120.253 121.223 -0.020 0.000 2.439 155 L HA 0.506 4.841 4.340 -0.008 0.000 0.261 155 L C 0.806 177.715 176.870 0.064 0.000 1.153 155 L CA -0.870 53.954 54.840 -0.026 0.000 0.808 155 L CB 0.893 42.761 42.059 -0.320 0.000 1.126 155 L HN 0.261 nan 8.230 nan 0.000 0.460 156 E N 2.407 122.743 120.200 0.228 0.000 2.194 156 E HA 0.225 4.570 4.350 -0.008 0.000 0.284 156 E C -2.389 174.314 176.600 0.171 0.000 1.035 156 E CA -1.781 54.735 56.400 0.193 0.000 0.836 156 E CB 0.914 30.752 29.700 0.229 0.000 1.070 156 E HN 0.139 nan 8.360 nan 0.000 0.401 157 P HA 0.114 nan 4.420 nan 0.000 0.267 157 P C 0.396 177.782 177.300 0.142 0.000 1.205 157 P CA 0.814 63.941 63.100 0.046 0.000 0.765 157 P CB 0.918 32.546 31.700 -0.120 0.000 0.828 158 G N 2.876 111.706 108.800 0.050 0.000 2.179 158 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.260 158 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.260 158 G C 0.130 174.826 174.900 -0.339 0.000 0.977 158 G CA -0.094 44.900 45.100 -0.178 0.000 0.641 158 G HN 0.612 nan 8.290 nan 0.000 0.533 159 I N 1.128 121.650 120.570 -0.078 0.000 2.392 159 I HA 0.466 4.631 4.170 -0.008 0.000 0.295 159 I C -0.517 175.599 176.117 -0.002 0.000 0.985 159 I CA -0.908 60.332 61.300 -0.101 0.000 1.221 159 I CB 1.176 39.104 38.000 -0.120 0.000 1.366 159 I HN 0.064 nan 8.210 nan 0.000 0.467 160 D N 6.364 126.723 120.400 -0.068 0.000 2.350 160 D HA 0.152 4.787 4.640 -0.008 0.000 0.249 160 D C -1.598 174.643 176.300 -0.098 0.000 1.119 160 D CA 0.526 54.526 54.000 0.000 0.000 0.886 160 D CB 0.608 41.405 40.800 -0.005 0.000 1.195 160 D HN 0.323 nan 8.370 nan 0.000 0.437 161 Y N 1.348 121.622 120.300 -0.044 0.000 2.446 161 Y HA 0.259 4.805 4.550 -0.007 0.000 0.345 161 Y C 0.002 175.860 175.900 -0.070 0.000 0.984 161 Y CA -1.114 56.947 58.100 -0.066 0.000 1.058 161 Y CB 1.830 40.237 38.460 -0.088 0.000 1.220 161 Y HN 0.260 nan 8.280 nan 0.000 0.455 162 D N 2.050 122.502 120.400 0.086 0.000 2.217 162 D HA 0.574 5.209 4.640 -0.008 0.000 0.243 162 D C -1.403 174.917 176.300 0.033 0.000 1.054 162 D CA -0.171 53.860 54.000 0.052 0.000 0.838 162 D CB 0.901 41.727 40.800 0.043 0.000 1.162 162 D HN 0.324 nan 8.370 nan 0.000 0.472 163 I N 2.366 122.930 120.570 -0.010 0.000 2.433 163 I HA 0.366 4.531 4.170 -0.008 0.000 0.292 163 I C -0.396 175.790 176.117 0.115 0.000 1.001 163 I CA -0.362 60.931 61.300 -0.012 0.000 1.119 163 I CB 2.106 39.871 38.000 -0.392 0.000 1.289 163 I HN 0.233 nan 8.210 nan 0.000 0.438 164 S N 4.689 120.432 115.700 0.072 0.000 2.502 164 S HA 0.708 5.173 4.470 -0.008 0.000 0.304 164 S C -0.621 173.908 174.600 -0.119 0.000 1.097 164 S CA -0.692 57.476 58.200 -0.052 0.000 1.045 164 S CB 1.883 65.040 63.200 -0.072 0.000 1.019 164 S HN 0.259 nan 8.310 nan 0.000 0.481 165 V N 3.978 123.723 119.914 -0.282 0.000 2.448 165 V HA 0.490 4.605 4.120 -0.008 0.000 0.295 165 V C -1.448 174.430 176.094 -0.361 0.000 1.025 165 V CA -0.664 61.431 62.300 -0.342 0.000 0.859 165 V CB 0.813 32.271 31.823 -0.608 0.000 0.988 165 V HN 0.823 nan 8.190 nan 0.000 0.431 166 Y N 1.592 121.807 120.300 -0.143 0.000 2.409 166 Y HA 0.575 5.120 4.550 -0.008 0.000 0.339 166 Y C 0.832 176.738 175.900 0.009 0.000 1.033 166 Y CA -1.080 56.986 58.100 -0.057 0.000 1.094 166 Y CB 1.827 40.260 38.460 -0.044 0.000 1.210 166 Y HN 0.683 nan 8.280 nan 0.000 0.456 167 T N 0.017 114.672 114.554 0.169 0.000 2.780 167 T HA 0.635 4.980 4.350 -0.008 0.000 0.294 167 T C -0.548 174.147 174.700 -0.008 0.000 0.949 167 T CA -0.607 61.533 62.100 0.066 0.000 1.074 167 T CB 0.408 69.329 68.868 0.087 0.000 0.910 167 T HN 0.371 nan 8.240 nan 0.000 0.501 168 V N 3.964 123.804 119.914 -0.124 0.000 2.483 168 V HA 0.606 4.721 4.120 -0.008 0.000 0.295 168 V C 0.160 176.198 176.094 -0.092 0.000 1.035 168 V CA -0.819 61.433 62.300 -0.080 0.000 0.896 168 V CB 1.637 33.420 31.823 -0.066 0.000 0.986 168 V HN 1.034 nan 8.190 nan 0.000 0.447 169 K N 3.868 124.240 120.400 -0.046 0.000 2.756 169 K HA 0.353 4.668 4.320 -0.008 0.000 0.218 169 K C -0.281 176.304 176.600 -0.024 0.000 1.057 169 K CA -0.479 55.788 56.287 -0.034 0.000 1.056 169 K CB 0.097 32.591 32.500 -0.011 0.000 1.235 169 K HN 0.823 nan 8.250 nan 0.000 0.547 170 N N 2.773 121.455 118.700 -0.030 0.000 2.614 170 N HA -0.228 4.507 4.740 -0.008 0.000 0.276 170 N C 0.424 175.917 175.510 -0.029 0.000 1.119 170 N CA 0.888 53.920 53.050 -0.029 0.000 0.742 170 N CB -0.688 37.784 38.487 -0.025 0.000 0.900 170 N HN 1.002 nan 8.380 nan 0.000 0.549 171 G N -0.986 107.791 108.800 -0.039 0.000 2.168 171 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.257 171 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.257 171 G C 0.354 175.240 174.900 -0.024 0.000 0.997 171 G CA 0.214 45.290 45.100 -0.039 0.000 0.708 171 G HN 0.958 nan 8.290 nan 0.000 0.520 172 G N -0.666 108.126 108.800 -0.013 0.000 2.590 172 G HA2 0.658 4.613 3.960 -0.008 0.000 0.310 172 G HA3 0.658 4.613 3.960 -0.008 0.000 0.310 172 G C -0.690 174.216 174.900 0.011 0.000 1.347 172 G CA -0.460 44.648 45.100 0.014 0.000 0.963 172 G HN 0.324 nan 8.290 nan 0.000 0.494 173 E N 0.684 120.897 120.200 0.021 0.000 2.288 173 E HA 0.503 4.848 4.350 -0.008 0.000 0.268 173 E C -0.031 176.618 176.600 0.082 0.000 0.885 173 E CA -0.785 55.644 56.400 0.048 0.000 0.767 173 E CB 2.284 32.000 29.700 0.026 0.000 1.220 173 E HN 0.585 nan 8.360 nan 0.000 0.427 174 S N 0.836 116.599 115.700 0.105 0.000 2.655 174 S HA 0.282 4.747 4.470 -0.008 0.000 0.265 174 S C 0.377 175.042 174.600 0.109 0.000 1.240 174 S CA -0.678 57.567 58.200 0.075 0.000 0.986 174 S CB 1.110 64.342 63.200 0.053 0.000 0.985 174 S HN 0.364 nan 8.310 nan 0.000 0.562 175 T N 3.767 118.343 114.554 0.036 0.000 2.907 175 T HA 0.400 4.745 4.350 -0.008 0.000 0.298 175 T C -2.171 172.462 174.700 -0.112 0.000 1.017 175 T CA -0.831 61.272 62.100 0.005 0.000 1.118 175 T CB 0.643 69.500 68.868 -0.018 0.000 0.948 175 T HN 0.578 nan 8.240 nan 0.000 0.531 176 P HA 0.245 nan 4.420 nan 0.000 0.276 176 P C -0.613 176.491 177.300 -0.327 0.000 1.252 176 P CA -0.504 62.229 63.100 -0.611 0.000 0.802 176 P CB 0.567 31.414 31.700 -1.422 0.000 1.035 177 T N -1.879 112.504 114.554 -0.285 0.000 2.895 177 T HA 0.713 5.058 4.350 -0.008 0.000 0.283 177 T C -0.008 174.615 174.700 -0.128 0.000 1.014 177 T CA -0.473 61.532 62.100 -0.158 0.000 1.037 177 T CB 0.991 69.787 68.868 -0.120 0.000 1.006 177 T HN 0.667 nan 8.240 nan 0.000 0.468 178 T N -0.178 114.352 114.554 -0.040 0.000 2.792 178 T HA 0.767 5.112 4.350 -0.008 0.000 0.303 178 T C -1.188 173.589 174.700 0.128 0.000 1.310 178 T CA -0.969 61.165 62.100 0.056 0.000 1.007 178 T CB 1.687 70.566 68.868 0.019 0.000 1.335 178 T HN 0.858 nan 8.240 nan 0.000 0.504 179 L N -0.232 121.160 121.223 0.283 0.000 2.775 179 L HA 0.622 4.957 4.340 -0.008 0.000 0.263 179 L C -1.086 176.018 176.870 0.390 0.000 1.017 179 L CA -0.743 54.299 54.840 0.336 0.000 0.891 179 L CB 2.555 44.808 42.059 0.325 0.000 1.482 179 L HN 0.978 nan 8.230 nan 0.000 0.410 180 T N 1.175 115.893 114.554 0.273 0.000 2.929 180 T HA 0.604 4.949 4.350 -0.008 0.000 0.284 180 T C -1.095 173.728 174.700 0.205 0.000 1.014 180 T CA -0.346 61.861 62.100 0.179 0.000 1.051 180 T CB 1.685 70.624 68.868 0.118 0.000 1.028 180 T HN 0.428 nan 8.240 nan 0.000 0.485 181 Q N 1.427 121.301 119.800 0.124 0.000 2.289 181 Q HA 0.360 4.695 4.340 -0.008 0.000 0.270 181 Q C -1.756 174.320 176.000 0.127 0.000 1.038 181 Q CA -0.496 55.379 55.803 0.119 0.000 0.812 181 Q CB 1.660 30.400 28.738 0.004 0.000 1.300 181 Q HN 0.563 nan 8.270 nan 0.000 0.427 182 Q N 2.375 122.245 119.800 0.117 0.000 2.454 182 Q HA 0.381 4.716 4.340 -0.008 0.000 0.255 182 Q C -0.845 175.208 176.000 0.089 0.000 1.034 182 Q CA -0.578 55.296 55.803 0.118 0.000 0.736 182 Q CB 1.401 30.201 28.738 0.103 0.000 1.210 182 Q HN 0.749 nan 8.270 nan 0.000 0.500 183 T N 0.666 115.264 114.554 0.074 0.000 2.905 183 T HA 0.148 4.493 4.350 -0.008 0.000 0.299 183 T C 0.525 175.255 174.700 0.049 0.000 1.024 183 T CA -0.287 61.832 62.100 0.032 0.000 1.151 183 T CB 0.490 69.357 68.868 -0.002 0.000 0.987 183 T HN 0.563 nan 8.240 nan 0.000 0.535 184 A N 3.484 126.330 122.820 0.043 0.000 2.407 184 A HA 0.475 4.790 4.320 -0.008 0.000 0.248 184 A C 0.437 178.049 177.584 0.046 0.000 1.082 184 A CA -0.724 51.346 52.037 0.055 0.000 0.785 184 A CB 0.247 19.276 19.000 0.048 0.000 1.020 184 A HN 0.772 nan 8.150 nan 0.000 0.489 185 V N 4.120 124.078 119.914 0.072 0.000 2.488 185 V HA 0.202 4.317 4.120 -0.008 0.000 0.277 185 V C -2.040 174.081 176.094 0.045 0.000 1.046 185 V CA -1.086 61.251 62.300 0.062 0.000 0.986 185 V CB 0.902 32.802 31.823 0.128 0.000 0.989 185 V HN 0.758 nan 8.190 nan 0.000 0.475 186 P HA 0.151 nan 4.420 nan 0.000 0.262 186 P C -2.415 174.925 177.300 0.067 0.000 1.199 186 P CA -0.763 62.358 63.100 0.034 0.000 0.763 186 P CB 0.025 31.737 31.700 0.019 0.000 0.790 187 P HA 0.304 nan 4.420 nan 0.000 0.278 187 P C -2.620 174.744 177.300 0.107 0.000 1.266 187 P CA -2.074 61.074 63.100 0.080 0.000 0.807 187 P CB -0.014 31.713 31.700 0.045 0.000 1.094 188 P HA 0.223 nan 4.420 nan 0.000 0.279 188 P C -0.402 176.933 177.300 0.058 0.000 1.276 188 P CA 0.073 63.243 63.100 0.117 0.000 0.801 188 P CB 0.579 32.261 31.700 -0.031 0.000 1.127 189 T N -4.961 109.645 114.554 0.086 0.000 2.831 189 T HA 0.384 4.729 4.350 -0.008 0.000 0.287 189 T C -0.540 174.199 174.700 0.064 0.000 1.070 189 T CA -0.590 61.544 62.100 0.056 0.000 1.010 189 T CB 0.289 69.187 68.868 0.051 0.000 1.264 189 T HN 0.490 nan 8.240 nan 0.000 0.532 190 D N -0.243 120.182 120.400 0.041 0.000 3.038 190 D HA -0.160 4.475 4.640 -0.008 0.000 0.229 190 D C -0.760 175.559 176.300 0.032 0.000 1.182 190 D CA 0.121 54.142 54.000 0.034 0.000 0.852 190 D CB -1.170 39.646 40.800 0.027 0.000 0.932 190 D HN 0.655 nan 8.370 nan 0.000 0.406 191 L N 2.472 123.702 121.223 0.013 0.000 2.360 191 L HA 0.430 4.765 4.340 -0.008 0.000 0.276 191 L C 0.362 177.172 176.870 -0.099 0.000 1.121 191 L CA 0.426 55.236 54.840 -0.051 0.000 0.845 191 L CB 0.580 42.582 42.059 -0.095 0.000 1.143 191 L HN 0.268 nan 8.230 nan 0.000 0.452 192 R N 4.714 125.109 120.500 -0.175 0.000 2.621 192 R HA 0.501 4.836 4.340 -0.008 0.000 0.292 192 R C -1.409 174.735 176.300 -0.260 0.000 0.969 192 R CA -0.604 55.421 56.100 -0.125 0.000 0.887 192 R CB 1.575 31.846 30.300 -0.048 0.000 1.180 192 R HN 0.374 nan 8.270 nan 0.000 0.450 193 F N 0.719 120.680 119.950 0.019 0.000 2.450 193 F HA 0.409 4.930 4.527 -0.010 0.000 0.332 193 F C 0.561 176.359 175.800 -0.004 0.000 1.093 193 F CA -0.462 57.543 58.000 0.008 0.000 1.003 193 F CB 2.380 41.387 39.000 0.011 0.000 1.151 193 F HN 0.391 nan 8.300 nan 0.000 0.474 194 T N -0.333 114.322 114.554 0.169 0.000 3.078 194 T HA 0.278 4.623 4.350 -0.008 0.000 0.328 194 T C -0.906 173.837 174.700 0.072 0.000 0.987 194 T CA -1.005 61.147 62.100 0.087 0.000 1.049 194 T CB 0.490 69.376 68.868 0.030 0.000 1.011 194 T HN 0.403 nan 8.240 nan 0.000 0.463 195 N N 3.140 121.879 118.700 0.065 0.000 2.427 195 N HA 0.201 4.936 4.740 -0.008 0.000 0.269 195 N C 1.028 176.549 175.510 0.018 0.000 1.235 195 N CA -0.646 52.426 53.050 0.037 0.000 0.934 195 N CB 0.190 38.693 38.487 0.026 0.000 1.121 195 N HN 0.837 nan 8.380 nan 0.000 0.480 196 I N 0.308 120.882 120.570 0.007 0.000 3.974 196 I HA 0.568 4.733 4.170 -0.008 0.000 0.334 196 I C 0.655 176.770 176.117 -0.004 0.000 1.437 196 I CA -0.476 60.824 61.300 -0.001 0.000 1.113 196 I CB 0.099 38.094 38.000 -0.008 0.000 1.063 196 I HN 0.384 nan 8.210 nan 0.000 0.400 197 G N 1.054 109.852 108.800 -0.003 0.000 2.387 197 G HA2 0.323 4.278 3.960 -0.008 0.000 0.294 197 G HA3 0.323 4.278 3.960 -0.008 0.000 0.294 197 G C -2.967 171.933 174.900 0.000 0.000 1.509 197 G CA -0.527 44.571 45.100 -0.003 0.000 0.806 197 G HN -0.259 nan 8.290 nan 0.000 0.546 198 P HA 0.081 nan 4.420 nan 0.000 0.225 198 P C 0.447 177.756 177.300 0.015 0.000 1.148 198 P CA 1.622 64.729 63.100 0.012 0.000 0.779 198 P CB 0.327 32.035 31.700 0.013 0.000 0.780 199 D N -3.267 117.134 120.400 0.002 0.000 2.712 199 D HA 0.079 4.714 4.640 -0.008 0.000 0.300 199 D C -0.625 175.650 176.300 -0.042 0.000 1.521 199 D CA -0.124 53.872 54.000 -0.006 0.000 0.790 199 D CB -0.244 40.561 40.800 0.009 0.000 1.155 199 D HN -0.127 nan 8.370 nan 0.000 0.456 200 T N 1.191 115.719 114.554 -0.043 0.000 2.952 200 T HA 0.605 4.950 4.350 -0.008 0.000 0.305 200 T C -0.327 174.343 174.700 -0.051 0.000 1.064 200 T CA -0.811 61.253 62.100 -0.060 0.000 1.008 200 T CB 1.916 70.762 68.868 -0.038 0.000 1.078 200 T HN 0.281 nan 8.240 nan 0.000 0.459 201 M N 1.087 120.646 119.600 -0.069 0.000 2.378 201 M HA 0.675 5.150 4.480 -0.008 0.000 0.289 201 M C -0.987 175.302 176.300 -0.018 0.000 1.136 201 M CA -1.017 54.275 55.300 -0.015 0.000 0.917 201 M CB 2.663 35.282 32.600 0.032 0.000 1.669 201 M HN 0.436 nan 8.290 nan 0.000 0.461 202 R N 2.245 122.747 120.500 0.003 0.000 2.349 202 R HA 0.766 5.101 4.340 -0.008 0.000 0.299 202 R C -1.831 174.446 176.300 -0.039 0.000 1.027 202 R CA -0.508 55.575 56.100 -0.028 0.000 0.958 202 R CB 1.447 31.724 30.300 -0.038 0.000 1.047 202 R HN 0.772 nan 8.270 nan 0.000 0.468 203 V N 4.023 123.894 119.914 -0.072 0.000 2.531 203 V HA 0.387 4.502 4.120 -0.008 0.000 0.301 203 V C -0.162 175.900 176.094 -0.053 0.000 1.034 203 V CA -0.627 61.591 62.300 -0.137 0.000 0.865 203 V CB 1.791 33.545 31.823 -0.115 0.000 0.995 203 V HN 1.034 nan 8.190 nan 0.000 0.424 204 T N 0.909 115.401 114.554 -0.104 0.000 2.916 204 T HA 0.904 5.249 4.350 -0.008 0.000 0.292 204 T C -1.063 173.641 174.700 0.006 0.000 1.064 204 T CA -0.705 61.258 62.100 -0.228 0.000 1.011 204 T CB 2.424 71.135 68.868 -0.261 0.000 1.152 204 T HN 0.971 nan 8.240 nan 0.000 0.510 205 W N -0.692 120.467 121.300 -0.234 0.000 3.005 205 W HA 0.801 5.456 4.660 -0.009 0.000 0.343 205 W C -1.571 174.835 176.519 -0.187 0.000 1.243 205 W CA -1.480 55.731 57.345 -0.222 0.000 1.186 205 W CB 0.852 30.143 29.460 -0.281 0.000 1.453 205 W HN 0.840 nan 8.180 nan 0.000 0.575 206 A N 3.585 126.475 122.820 0.116 0.000 2.260 206 A HA 0.739 5.054 4.320 -0.008 0.000 0.314 206 A C -2.191 175.496 177.584 0.171 0.000 1.257 206 A CA -1.751 50.315 52.037 0.048 0.000 0.871 206 A CB 0.141 19.165 19.000 0.039 0.000 1.166 206 A HN 0.372 nan 8.150 nan 0.000 0.522 207 P HA 0.275 nan 4.420 nan 0.000 0.274 207 P C -2.770 174.666 177.300 0.228 0.000 1.256 207 P CA -1.411 61.883 63.100 0.323 0.000 0.795 207 P CB -0.016 31.936 31.700 0.419 0.000 1.038 208 P HA 0.220 nan 4.420 nan 0.000 0.276 208 P C -2.208 175.153 177.300 0.101 0.000 1.235 208 P CA -1.373 61.809 63.100 0.138 0.000 0.772 208 P CB -0.422 31.352 31.700 0.124 0.000 0.871 209 P HA 0.054 nan 4.420 nan 0.000 0.276 209 P C -0.225 177.087 177.300 0.019 0.000 1.261 209 P CA -0.181 62.944 63.100 0.042 0.000 0.800 209 P CB 0.309 32.026 31.700 0.028 0.000 1.066 210 S N -1.381 114.325 115.700 0.010 0.000 3.614 210 S HA -0.196 4.269 4.470 -0.008 0.000 0.360 210 S C 0.157 174.738 174.600 -0.031 0.000 1.023 210 S CA 0.807 59.002 58.200 -0.008 0.000 1.114 210 S CB -2.000 61.192 63.200 -0.013 0.000 0.907 210 S HN 0.653 nan 8.310 nan 0.000 0.470 211 I N 0.427 120.980 120.570 -0.029 0.000 2.710 211 I HA 0.275 4.440 4.170 -0.008 0.000 0.290 211 I C -1.755 174.335 176.117 -0.045 0.000 1.318 211 I CA -0.634 60.620 61.300 -0.077 0.000 1.045 211 I CB 1.620 39.546 38.000 -0.123 0.000 1.307 211 I HN -0.156 nan 8.210 nan 0.000 0.424 212 D N 8.165 128.541 120.400 -0.040 0.000 2.468 212 D HA 0.281 4.916 4.640 -0.008 0.000 0.218 212 D C 0.016 176.338 176.300 0.038 0.000 1.155 212 D CA -0.185 53.820 54.000 0.008 0.000 0.924 212 D CB 0.845 41.665 40.800 0.034 0.000 1.029 212 D HN 0.197 nan 8.370 nan 0.000 0.515 213 L N 0.958 122.172 121.223 -0.015 0.000 2.479 213 L HA 0.048 4.383 4.340 -0.008 0.000 0.270 213 L C 1.935 178.794 176.870 -0.017 0.000 1.236 213 L CA 0.700 55.519 54.840 -0.036 0.000 0.823 213 L CB 0.320 42.215 42.059 -0.273 0.000 1.098 213 L HN 0.261 nan 8.230 nan 0.000 0.500 214 T N 1.312 115.859 114.554 -0.011 0.000 2.976 214 T HA 0.131 4.476 4.350 -0.008 0.000 0.257 214 T C 0.259 174.917 174.700 -0.070 0.000 1.051 214 T CA 0.722 62.808 62.100 -0.023 0.000 1.141 214 T CB -0.174 68.680 68.868 -0.023 0.000 0.881 214 T HN 0.774 nan 8.240 nan 0.000 0.461 215 N N -0.498 118.110 118.700 -0.153 0.000 3.836 215 N HA 0.134 4.869 4.740 -0.008 0.000 0.229 215 N C -2.049 173.282 175.510 -0.298 0.000 1.375 215 N CA -0.620 52.334 53.050 -0.160 0.000 0.838 215 N CB 0.301 38.775 38.487 -0.022 0.000 1.447 215 N HN -0.004 nan 8.380 nan 0.000 0.458 216 F N 0.165 120.171 119.950 0.093 0.000 2.450 216 F HA 0.545 5.066 4.527 -0.009 0.000 0.332 216 F C 0.198 176.002 175.800 0.007 0.000 1.093 216 F CA -0.868 57.155 58.000 0.039 0.000 1.003 216 F CB 1.420 40.467 39.000 0.079 0.000 1.151 216 F HN 0.316 nan 8.300 nan 0.000 0.474 217 L N 4.810 126.114 121.223 0.134 0.000 2.298 217 L HA 0.556 4.891 4.340 -0.008 0.000 0.284 217 L C -1.062 175.828 176.870 0.033 0.000 1.013 217 L CA -0.628 54.256 54.840 0.073 0.000 0.824 217 L CB 1.232 43.314 42.059 0.038 0.000 1.221 217 L HN 0.301 nan 8.230 nan 0.000 0.418 218 V N 6.715 126.661 119.914 0.052 0.000 2.427 218 V HA 0.530 4.645 4.120 -0.008 0.000 0.286 218 V C 0.191 176.353 176.094 0.113 0.000 1.034 218 V CA -0.660 61.664 62.300 0.040 0.000 0.893 218 V CB 1.767 33.632 31.823 0.070 0.000 0.982 218 V HN 0.684 nan 8.190 nan 0.000 0.452 219 R N 4.400 124.965 120.500 0.108 0.000 2.534 219 R HA 0.684 5.019 4.340 -0.008 0.000 0.301 219 R C -1.552 174.883 176.300 0.224 0.000 0.961 219 R CA -0.667 55.497 56.100 0.106 0.000 0.871 219 R CB 2.175 32.501 30.300 0.044 0.000 1.170 219 R HN 0.826 nan 8.270 nan 0.000 0.446 220 Y N -1.280 119.062 120.300 0.070 0.000 2.544 220 Y HA 0.723 5.267 4.550 -0.009 0.000 0.342 220 Y C -1.095 174.903 175.900 0.164 0.000 1.062 220 Y CA -0.967 57.208 58.100 0.124 0.000 1.023 220 Y CB 1.922 40.458 38.460 0.125 0.000 1.308 220 Y HN 0.650 nan 8.280 nan 0.000 0.457 221 S N 0.836 116.741 115.700 0.342 0.000 2.567 221 S HA 0.676 5.141 4.470 -0.008 0.000 0.270 221 S C -3.514 171.177 174.600 0.151 0.000 1.152 221 S CA -1.690 56.646 58.200 0.225 0.000 0.835 221 S CB 1.851 65.084 63.200 0.054 0.000 1.115 221 S HN 0.460 nan 8.310 nan 0.000 0.459 222 P HA 0.177 nan 4.420 nan 0.000 0.269 222 P C 0.918 178.101 177.300 -0.195 0.000 1.209 222 P CA -0.372 62.463 63.100 -0.442 0.000 0.776 222 P CB 0.472 31.944 31.700 -0.380 0.000 0.876 223 V N 2.858 122.655 119.914 -0.195 0.000 2.759 223 V HA -0.183 3.932 4.120 -0.008 0.000 0.256 223 V C 1.797 177.843 176.094 -0.081 0.000 1.080 223 V CA 1.679 63.921 62.300 -0.097 0.000 1.101 223 V CB -0.934 30.838 31.823 -0.085 0.000 0.698 223 V HN 0.582 nan 8.190 nan 0.000 0.477 224 K N 0.606 120.945 120.400 -0.102 0.000 2.400 224 K HA 0.115 4.429 4.320 -0.008 0.000 0.194 224 K C -0.021 176.545 176.600 -0.057 0.000 1.033 224 K CA 0.330 56.574 56.287 -0.072 0.000 1.021 224 K CB -0.023 32.433 32.500 -0.074 0.000 0.808 224 K HN 0.548 nan 8.250 nan 0.000 0.505 225 N N 0.925 119.586 118.700 -0.064 0.000 2.725 225 N HA 0.084 4.819 4.740 -0.008 0.000 0.248 225 N C -0.133 175.357 175.510 -0.034 0.000 1.402 225 N CA -0.151 52.872 53.050 -0.043 0.000 0.766 225 N CB 1.166 39.628 38.487 -0.042 0.000 1.223 225 N HN -0.057 nan 8.380 nan 0.000 0.515 226 E N 0.222 120.408 120.200 -0.024 0.000 2.401 226 E HA -0.158 4.187 4.350 -0.008 0.000 0.199 226 E C 0.420 177.012 176.600 -0.013 0.000 1.023 226 E CA 0.949 57.342 56.400 -0.011 0.000 0.859 226 E CB 0.266 29.963 29.700 -0.005 0.000 0.780 226 E HN 0.447 nan 8.360 nan 0.000 0.523 227 E N 0.487 120.677 120.200 -0.017 0.000 2.481 227 E HA -0.033 4.312 4.350 -0.008 0.000 0.195 227 E C 0.469 177.055 176.600 -0.023 0.000 1.047 227 E CA 0.320 56.709 56.400 -0.019 0.000 0.867 227 E CB 0.187 29.877 29.700 -0.016 0.000 0.858 227 E HN 0.065 nan 8.360 nan 0.000 0.513 228 D N 0.305 120.691 120.400 -0.023 0.000 2.561 228 D HA 0.010 4.645 4.640 -0.008 0.000 0.232 228 D C -0.225 176.046 176.300 -0.049 0.000 1.198 228 D CA -0.074 53.911 54.000 -0.026 0.000 0.826 228 D CB 0.176 40.970 40.800 -0.010 0.000 0.992 228 D HN -0.021 nan 8.370 nan 0.000 0.490 229 V N 0.918 120.796 119.914 -0.060 0.000 2.788 229 V HA 0.290 4.405 4.120 -0.008 0.000 0.307 229 V C -0.096 175.880 176.094 -0.197 0.000 1.069 229 V CA -0.035 62.201 62.300 -0.107 0.000 1.173 229 V CB 0.809 32.594 31.823 -0.064 0.000 0.925 229 V HN 0.236 nan 8.190 nan 0.000 0.492 230 A N 5.793 128.370 122.820 -0.406 0.000 2.374 230 A HA 0.852 5.167 4.320 -0.008 0.000 0.317 230 A C -0.547 176.812 177.584 -0.374 0.000 1.094 230 A CA -0.774 50.968 52.037 -0.493 0.000 0.765 230 A CB 1.348 19.796 19.000 -0.919 0.000 1.268 230 A HN 0.899 nan 8.150 nan 0.000 0.438 231 E N 0.280 120.386 120.200 -0.156 0.000 2.312 231 E HA 0.719 5.064 4.350 -0.008 0.000 0.267 231 E C -1.634 175.004 176.600 0.064 0.000 0.894 231 E CA -0.601 55.787 56.400 -0.020 0.000 0.773 231 E CB 2.505 32.198 29.700 -0.011 0.000 1.241 231 E HN 0.525 nan 8.360 nan 0.000 0.432 232 L N 1.077 122.367 121.223 0.113 0.000 2.464 232 L HA 0.370 4.705 4.340 -0.008 0.000 0.266 232 L C -0.760 176.180 176.870 0.117 0.000 0.965 232 L CA -0.729 54.190 54.840 0.132 0.000 0.833 232 L CB 2.331 44.505 42.059 0.190 0.000 1.296 232 L HN 0.382 nan 8.230 nan 0.000 0.405 233 S N 4.004 119.766 115.700 0.104 0.000 2.438 233 S HA 0.643 5.108 4.470 -0.008 0.000 0.316 233 S C -0.502 174.182 174.600 0.140 0.000 1.084 233 S CA -0.571 57.693 58.200 0.107 0.000 1.107 233 S CB 0.287 63.529 63.200 0.070 0.000 0.981 233 S HN 0.353 nan 8.310 nan 0.000 0.466 234 I N 3.544 124.240 120.570 0.210 0.000 2.460 234 I HA 0.319 4.484 4.170 -0.008 0.000 0.298 234 I C 0.894 177.182 176.117 0.285 0.000 0.989 234 I CA -0.541 60.923 61.300 0.273 0.000 1.173 234 I CB 1.652 39.904 38.000 0.419 0.000 1.338 234 I HN 0.644 nan 8.210 nan 0.000 0.456 235 S N 7.577 123.409 115.700 0.221 0.000 2.558 235 S HA 0.081 4.546 4.470 -0.008 0.000 0.293 235 S C -1.107 173.650 174.600 0.262 0.000 1.292 235 S CA -0.636 57.670 58.200 0.176 0.000 1.063 235 S CB 0.494 63.768 63.200 0.123 0.000 0.831 235 S HN 0.498 nan 8.310 nan 0.000 0.499 236 P HA -0.066 nan 4.420 nan 0.000 0.225 236 P C 0.942 178.383 177.300 0.235 0.000 1.148 236 P CA 0.999 64.116 63.100 0.029 0.000 0.779 236 P CB -0.177 31.472 31.700 -0.086 0.000 0.780 237 S N -2.397 113.410 115.700 0.179 0.000 2.548 237 S HA 0.079 4.544 4.470 -0.008 0.000 0.215 237 S C 0.333 175.002 174.600 0.114 0.000 0.976 237 S CA -0.332 57.948 58.200 0.134 0.000 0.908 237 S CB -0.588 62.654 63.200 0.071 0.000 0.781 237 S HN -0.015 nan 8.310 nan 0.000 0.519 238 D N 3.133 123.634 120.400 0.169 0.000 2.198 238 D HA 0.303 4.938 4.640 -0.008 0.000 0.245 238 D C 0.543 176.749 176.300 -0.158 0.000 1.079 238 D CA -0.416 53.598 54.000 0.024 0.000 0.854 238 D CB 0.874 41.717 40.800 0.071 0.000 1.148 238 D HN 0.323 nan 8.370 nan 0.000 0.456 239 N N 0.997 119.368 118.700 -0.549 0.000 2.234 239 N HA 0.241 4.976 4.740 -0.008 0.000 0.227 239 N C -0.836 173.532 175.510 -1.902 0.000 1.151 239 N CA -0.448 51.803 53.050 -1.330 0.000 0.865 239 N CB 0.677 38.662 38.487 -0.837 0.000 1.066 239 N HN 0.259 nan 8.380 nan 0.000 0.515 240 A N -0.503 121.584 122.820 -1.221 0.000 2.594 240 A HA 0.768 5.083 4.320 -0.008 0.000 0.291 240 A C -1.637 175.771 177.584 -0.294 0.000 1.105 240 A CA -0.691 50.852 52.037 -0.823 0.000 0.694 240 A CB 2.038 20.769 19.000 -0.449 0.000 1.291 240 A HN 0.173 nan 8.150 nan 0.000 0.410 241 V N 0.400 120.275 119.914 -0.065 0.000 3.000 241 V HA 0.549 4.664 4.120 -0.008 0.000 0.300 241 V C -1.558 174.533 176.094 -0.005 0.000 1.251 241 V CA -0.418 61.909 62.300 0.045 0.000 0.972 241 V CB 2.141 34.080 31.823 0.193 0.000 1.065 241 V HN 1.051 nan 8.190 nan 0.000 0.431 242 V N 7.178 127.078 119.914 -0.023 0.000 2.394 242 V HA 0.508 4.623 4.120 -0.008 0.000 0.282 242 V C -0.038 176.007 176.094 -0.081 0.000 1.031 242 V CA -0.464 61.806 62.300 -0.050 0.000 0.881 242 V CB 1.394 33.193 31.823 -0.039 0.000 0.982 242 V HN 0.683 nan 8.190 nan 0.000 0.451 243 L N 5.632 126.763 121.223 -0.154 0.000 2.289 243 L HA 0.687 5.022 4.340 -0.008 0.000 0.285 243 L C 0.521 177.280 176.870 -0.184 0.000 1.049 243 L CA -0.150 54.526 54.840 -0.274 0.000 0.804 243 L CB 1.647 43.359 42.059 -0.578 0.000 1.195 243 L HN 0.806 nan 8.230 nan 0.000 0.428 244 T N -1.769 112.718 114.554 -0.111 0.000 2.888 244 T HA 0.407 4.752 4.350 -0.008 0.000 0.288 244 T C 0.284 174.969 174.700 -0.025 0.000 1.063 244 T CA -0.824 61.241 62.100 -0.059 0.000 1.010 244 T CB 1.600 70.457 68.868 -0.020 0.000 1.214 244 T HN 0.603 nan 8.240 nan 0.000 0.533 245 N N -0.071 118.625 118.700 -0.007 0.000 2.741 245 N HA -0.125 4.610 4.740 -0.008 0.000 0.250 245 N C -0.322 175.208 175.510 0.034 0.000 1.115 245 N CA 0.383 53.447 53.050 0.024 0.000 0.724 245 N CB -1.616 36.901 38.487 0.049 0.000 1.090 245 N HN 0.669 nan 8.380 nan 0.000 0.558 246 L N 0.377 121.584 121.223 -0.026 0.000 2.466 246 L HA 0.338 4.673 4.340 -0.008 0.000 0.257 246 L C 1.242 178.177 176.870 0.109 0.000 1.189 246 L CA -0.418 54.394 54.840 -0.047 0.000 0.813 246 L CB 0.396 42.265 42.059 -0.316 0.000 1.118 246 L HN -0.009 nan 8.230 nan 0.000 0.471 247 L N 1.607 122.997 121.223 0.279 0.000 2.357 247 L HA 0.378 4.713 4.340 -0.008 0.000 0.273 247 L C -2.119 174.853 176.870 0.171 0.000 1.080 247 L CA -1.793 53.165 54.840 0.197 0.000 0.803 247 L CB 1.245 43.413 42.059 0.182 0.000 1.174 247 L HN 0.293 nan 8.230 nan 0.000 0.443 248 P HA 0.039 nan 4.420 nan 0.000 0.271 248 P C 0.389 177.728 177.300 0.065 0.000 1.233 248 P CA 0.072 63.215 63.100 0.071 0.000 0.789 248 P CB 0.496 32.223 31.700 0.045 0.000 0.951 249 G N 0.364 109.192 108.800 0.048 0.000 2.416 249 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.301 249 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.301 249 G C -0.168 174.743 174.900 0.020 0.000 0.985 249 G CA 0.486 45.603 45.100 0.028 0.000 0.934 249 G HN 0.590 nan 8.290 nan 0.000 0.513 250 T N -0.732 113.851 114.554 0.049 0.000 2.861 250 T HA 0.522 4.867 4.350 -0.008 0.000 0.287 250 T C -0.347 174.343 174.700 -0.016 0.000 1.003 250 T CA -0.583 61.505 62.100 -0.020 0.000 0.977 250 T CB 2.313 71.153 68.868 -0.047 0.000 0.996 250 T HN 0.358 nan 8.240 nan 0.000 0.448 251 E N 1.486 121.605 120.200 -0.134 0.000 2.249 251 E HA 0.469 4.814 4.350 -0.008 0.000 0.280 251 E C -1.621 174.843 176.600 -0.227 0.000 1.016 251 E CA -0.322 56.021 56.400 -0.095 0.000 0.830 251 E CB 0.562 30.205 29.700 -0.095 0.000 1.081 251 E HN 0.520 nan 8.360 nan 0.000 0.395 252 Y N 1.774 122.046 120.300 -0.048 0.000 2.485 252 Y HA 0.476 5.021 4.550 -0.009 0.000 0.345 252 Y C -0.640 175.263 175.900 0.005 0.000 0.998 252 Y CA -1.039 57.069 58.100 0.014 0.000 1.059 252 Y CB 2.001 40.500 38.460 0.065 0.000 1.234 252 Y HN 0.235 nan 8.280 nan 0.000 0.461 253 V N 4.069 124.112 119.914 0.215 0.000 2.370 253 V HA 0.489 4.604 4.120 -0.008 0.000 0.283 253 V C -0.701 175.551 176.094 0.263 0.000 1.023 253 V CA -0.770 61.633 62.300 0.173 0.000 0.857 253 V CB 1.184 33.069 31.823 0.104 0.000 0.985 253 V HN 0.511 nan 8.190 nan 0.000 0.443 254 V N 4.461 124.548 119.914 0.289 0.000 2.487 254 V HA 0.683 4.798 4.120 -0.008 0.000 0.298 254 V C 0.016 176.208 176.094 0.164 0.000 1.028 254 V CA -0.390 62.080 62.300 0.283 0.000 0.860 254 V CB 2.032 34.079 31.823 0.373 0.000 0.991 254 V HN 0.963 nan 8.190 nan 0.000 0.427 255 S N 3.841 119.595 115.700 0.089 0.000 2.526 255 S HA 0.876 5.341 4.470 -0.008 0.000 0.293 255 S C -1.059 173.486 174.600 -0.093 0.000 1.092 255 S CA -0.710 57.492 58.200 0.005 0.000 0.980 255 S CB 2.030 65.244 63.200 0.023 0.000 1.048 255 S HN 0.438 nan 8.310 nan 0.000 0.483 256 V N 2.377 122.169 119.914 -0.203 0.000 2.531 256 V HA 0.681 4.796 4.120 -0.008 0.000 0.301 256 V C -0.361 175.600 176.094 -0.221 0.000 1.034 256 V CA -0.504 61.570 62.300 -0.376 0.000 0.865 256 V CB 1.738 33.019 31.823 -0.903 0.000 0.995 256 V HN 1.012 nan 8.190 nan 0.000 0.424 257 S N 2.263 117.908 115.700 -0.092 0.000 2.526 257 S HA 0.562 5.027 4.470 -0.008 0.000 0.293 257 S C -0.150 174.528 174.600 0.130 0.000 1.092 257 S CA -0.559 57.651 58.200 0.017 0.000 0.980 257 S CB 1.948 65.156 63.200 0.015 0.000 1.048 257 S HN 0.709 nan 8.310 nan 0.000 0.483 258 S N 1.555 117.336 115.700 0.135 0.000 2.580 258 S HA 0.518 4.983 4.470 -0.008 0.000 0.274 258 S C -0.448 174.163 174.600 0.018 0.000 1.329 258 S CA -0.573 57.665 58.200 0.063 0.000 1.036 258 S CB 0.667 63.919 63.200 0.087 0.000 0.919 258 S HN 0.498 nan 8.310 nan 0.000 0.515 259 V N 3.702 123.589 119.914 -0.045 0.000 2.525 259 V HA 0.374 4.489 4.120 -0.008 0.000 0.299 259 V C -1.457 174.680 176.094 0.072 0.000 1.034 259 V CA -0.718 61.593 62.300 0.018 0.000 0.863 259 V CB 1.255 33.070 31.823 -0.013 0.000 0.999 259 V HN 0.843 nan 8.190 nan 0.000 0.423 260 Y N 4.090 124.391 120.300 0.001 0.000 2.327 260 Y HA 0.520 5.066 4.550 -0.008 0.000 0.325 260 Y C 0.385 176.327 175.900 0.071 0.000 0.999 260 Y CA -0.968 57.138 58.100 0.011 0.000 1.195 260 Y CB 1.211 39.675 38.460 0.008 0.000 1.132 260 Y HN 0.799 nan 8.280 nan 0.000 0.455 261 E N 6.532 126.484 120.200 -0.413 0.000 2.246 261 E HA -0.342 4.003 4.350 -0.008 0.000 0.173 261 E C 0.334 176.897 176.600 -0.062 0.000 1.532 261 E CA 1.479 57.678 56.400 -0.335 0.000 0.672 261 E CB -1.203 28.138 29.700 -0.599 0.000 1.078 261 E HN 1.056 nan 8.360 nan 0.000 0.338 262 Q N -2.978 116.788 119.800 -0.057 0.000 2.261 262 Q HA -0.286 4.049 4.340 -0.008 0.000 0.155 262 Q C -0.303 175.598 176.000 -0.164 0.000 0.598 262 Q CA 2.122 57.866 55.803 -0.097 0.000 1.376 262 Q CB -1.116 27.536 28.738 -0.143 0.000 1.356 262 Q HN 0.672 nan 8.270 nan 0.000 0.947 263 H N 1.176 120.228 119.070 -0.031 0.000 2.604 263 H HA 0.363 4.914 4.556 -0.009 0.000 0.306 263 H C -0.041 175.317 175.328 0.051 0.000 1.075 263 H CA -0.089 55.974 56.048 0.024 0.000 1.357 263 H CB 0.758 30.556 29.762 0.060 0.000 1.426 263 H HN 0.124 nan 8.280 nan 0.000 0.470 264 E N 1.383 121.639 120.200 0.094 0.000 2.283 264 E HA 0.281 4.626 4.350 -0.008 0.000 0.271 264 E C 0.023 176.679 176.600 0.093 0.000 1.031 264 E CA -0.764 55.682 56.400 0.077 0.000 0.868 264 E CB 1.289 31.008 29.700 0.032 0.000 1.094 264 E HN 0.692 nan 8.360 nan 0.000 0.401 265 S N 0.541 116.288 115.700 0.079 0.000 2.681 265 S HA 0.228 4.693 4.470 -0.008 0.000 0.270 265 S C 0.374 175.005 174.600 0.051 0.000 1.209 265 S CA -0.897 57.346 58.200 0.071 0.000 0.988 265 S CB 0.851 64.093 63.200 0.070 0.000 1.006 265 S HN 0.558 nan 8.310 nan 0.000 0.558 266 T N -0.356 114.225 114.554 0.044 0.000 2.903 266 T HA 0.363 4.708 4.350 -0.008 0.000 0.314 266 T C -2.456 172.257 174.700 0.021 0.000 1.078 266 T CA -1.223 60.897 62.100 0.032 0.000 1.114 266 T CB -0.211 68.675 68.868 0.030 0.000 0.987 266 T HN 0.623 nan 8.240 nan 0.000 0.548 267 P HA 0.240 nan 4.420 nan 0.000 0.275 267 P C -0.818 176.475 177.300 -0.012 0.000 1.227 267 P CA -0.736 62.362 63.100 -0.004 0.000 0.781 267 P CB 0.711 32.413 31.700 0.003 0.000 0.906 268 L N 4.073 125.268 121.223 -0.047 0.000 2.255 268 L HA 0.445 4.780 4.340 -0.008 0.000 0.289 268 L C 0.160 177.007 176.870 -0.038 0.000 1.046 268 L CA -0.272 54.537 54.840 -0.051 0.000 0.816 268 L CB 0.011 42.003 42.059 -0.112 0.000 1.197 268 L HN 0.362 nan 8.230 nan 0.000 0.427 269 R N 3.339 123.846 120.500 0.012 0.000 2.637 269 R HA 0.874 5.209 4.340 -0.008 0.000 0.291 269 R C -0.669 175.698 176.300 0.112 0.000 0.963 269 R CA -0.392 55.741 56.100 0.055 0.000 0.901 269 R CB 1.756 32.088 30.300 0.053 0.000 1.160 269 R HN 0.850 nan 8.270 nan 0.000 0.457 270 G N 2.070 110.994 108.800 0.208 0.000 2.682 270 G HA2 0.552 4.507 3.960 -0.008 0.000 0.290 270 G HA3 0.552 4.507 3.960 -0.008 0.000 0.290 270 G C -1.742 173.333 174.900 0.292 0.000 1.425 270 G CA -0.997 44.307 45.100 0.340 0.000 0.807 270 G HN 0.639 nan 8.290 nan 0.000 0.482 271 R N -0.445 120.085 120.500 0.050 0.000 2.626 271 R HA 0.766 5.101 4.340 -0.008 0.000 0.274 271 R C -1.723 174.247 176.300 -0.551 0.000 1.031 271 R CA -1.021 54.965 56.100 -0.190 0.000 0.898 271 R CB 2.232 32.497 30.300 -0.058 0.000 1.222 271 R HN 0.518 nan 8.270 nan 0.000 0.455 272 Q N 1.452 120.869 119.800 -0.638 0.000 2.462 272 Q HA 0.400 4.735 4.340 -0.008 0.000 0.285 272 Q C -1.859 174.007 176.000 -0.224 0.000 1.035 272 Q CA -0.777 54.665 55.803 -0.602 0.000 0.799 272 Q CB 2.685 30.721 28.738 -1.171 0.000 1.452 272 Q HN 0.615 nan 8.270 nan 0.000 0.404 273 K N 1.092 121.413 120.400 -0.130 0.000 2.206 273 K HA 0.541 4.856 4.320 -0.008 0.000 0.264 273 K C -0.374 176.232 176.600 0.011 0.000 0.967 273 K CA -0.371 55.903 56.287 -0.022 0.000 0.844 273 K CB 0.993 33.474 32.500 -0.032 0.000 1.099 273 K HN 0.908 nan 8.250 nan 0.000 0.441 274 T N 0.000 114.602 114.554 0.080 0.000 3.816 274 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 274 T CA 0.000 62.136 62.100 0.060 0.000 1.349 274 T CB 0.000 68.928 68.868 0.100 0.000 0.612 274 T HN 0.000 nan 8.240 nan 0.000 0.658