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 2b3h_1_A DATA FIRST_RESID 90 DATA SEQUENCE YRYTGKLRPH YPLMPTRPVP SYIQRPDYAD HPLGMSESEQ ALKGTSQIKL DATA SEQUENCE LSSEDIEGMR LVCRLAREVL DVAAGMIKPG VTTEEIDHAV HLACIARNCY DATA SEQUENCE PSPLNYYNFP KSCCTSVNEV ICHGIPDRRP LQEGDIVNVD ITLYRNGYHG DATA SEQUENCE DLNETFFVGE VDDGARKLVQ TTYECLMQAI DAVKPGVRYR ELGNIIQKHA DATA SEQUENCE QANGFSVVRS YCGHGIHKLF HTAPNVPHYA KNKAVGVMKS GHVFTIEPMI DATA SEQUENCE CEGGWQDETW PDGWTAVTRD GKRSAQFEHT LLVTDTGCEI LTRRLDSARP DATA SEQUENCE HFMS 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 90 Y HA 0.000 nan 4.550 nan 0.000 0.201 90 Y C 0.000 175.726 175.900 -0.289 0.000 1.272 90 Y CA 0.000 57.950 58.100 -0.251 0.000 1.940 90 Y CB 0.000 38.227 38.460 -0.388 0.000 1.050 91 R N 5.970 125.919 120.500 -0.919 0.000 2.204 91 R HA 0.357 4.696 4.340 -0.002 0.000 0.341 91 R C -1.261 174.471 176.300 -0.948 0.000 1.035 91 R CA -0.365 55.338 56.100 -0.660 0.000 0.887 91 R CB 0.240 30.314 30.300 -0.376 0.000 1.114 91 R HN 0.708 nan 8.270 nan 0.000 0.473 92 Y N 1.454 121.479 120.300 -0.458 0.000 2.578 92 Y HA -0.105 4.444 4.550 -0.002 0.000 0.339 92 Y C 2.039 177.896 175.900 -0.070 0.000 1.231 92 Y CA 0.927 58.925 58.100 -0.170 0.000 1.461 92 Y CB 1.093 39.526 38.460 -0.044 0.000 1.323 92 Y HN 0.647 nan 8.280 nan 0.000 0.590 93 T N -1.793 112.912 114.554 0.251 0.000 3.057 93 T HA 0.411 4.760 4.350 -0.002 0.000 0.254 93 T C 0.756 175.549 174.700 0.156 0.000 1.094 93 T CA 0.465 62.659 62.100 0.157 0.000 1.088 93 T CB -0.139 68.834 68.868 0.176 0.000 0.934 93 T HN 0.768 nan 8.240 nan 0.000 0.497 94 G N 0.290 109.214 108.800 0.207 0.000 2.976 94 G HA2 0.464 4.423 3.960 -0.002 0.000 0.276 94 G HA3 0.464 4.423 3.960 -0.002 0.000 0.276 94 G C -0.053 174.922 174.900 0.126 0.000 1.207 94 G CA -0.645 44.543 45.100 0.146 0.000 0.803 94 G HN 0.058 nan 8.290 nan 0.000 0.572 95 K N -1.026 119.431 120.400 0.095 0.000 2.243 95 K HA 0.193 4.512 4.320 -0.002 0.000 0.201 95 K C 0.789 177.417 176.600 0.046 0.000 1.051 95 K CA -0.143 56.176 56.287 0.053 0.000 0.970 95 K CB -0.028 32.498 32.500 0.043 0.000 0.755 95 K HN 0.166 nan 8.250 nan 0.000 0.465 96 L N 1.789 123.085 121.223 0.121 0.000 2.461 96 L HA 0.016 4.355 4.340 -0.002 0.000 0.272 96 L C -0.151 176.739 176.870 0.034 0.000 1.197 96 L CA 0.704 55.640 54.840 0.160 0.000 0.836 96 L CB 0.389 42.620 42.059 0.288 0.000 1.105 96 L HN 0.012 nan 8.230 nan 0.000 0.477 97 R N 3.943 124.414 120.500 -0.049 0.000 2.837 97 R HA 0.563 4.902 4.340 -0.002 0.000 0.271 97 R C -2.598 173.643 176.300 -0.099 0.000 0.993 97 R CA -1.961 53.879 56.100 -0.434 0.000 0.931 97 R CB 1.226 31.203 30.300 -0.538 0.000 1.206 97 R HN 0.409 nan 8.270 nan 0.000 0.474 98 P HA 0.213 nan 4.420 nan 0.000 0.275 98 P C -0.853 176.218 177.300 -0.383 0.000 1.228 98 P CA -0.264 62.681 63.100 -0.258 0.000 0.786 98 P CB 0.544 31.862 31.700 -0.637 0.000 0.927 99 H N 1.292 120.115 119.070 -0.411 0.000 2.725 99 H HA 0.380 4.934 4.556 -0.002 0.000 0.283 99 H C -0.294 174.951 175.328 -0.139 0.000 1.110 99 H CA -0.091 55.813 56.048 -0.240 0.000 1.289 99 H CB -0.272 29.432 29.762 -0.097 0.000 1.400 99 H HN 0.271 nan 8.280 nan 0.000 0.493 100 Y N 2.267 122.608 120.300 0.068 0.000 2.432 100 Y HA 0.381 4.930 4.550 -0.001 0.000 0.322 100 Y C -1.569 174.344 175.900 0.023 0.000 1.246 100 Y CA -2.850 55.275 58.100 0.041 0.000 1.268 100 Y CB 0.157 38.630 38.460 0.021 0.000 1.276 100 Y HN 0.486 nan 8.280 nan 0.000 0.499 101 P HA 0.281 nan 4.420 nan 0.000 0.276 101 P C -1.013 176.377 177.300 0.150 0.000 1.244 101 P CA -0.366 62.824 63.100 0.151 0.000 0.801 101 P CB 1.055 32.785 31.700 0.051 0.000 1.006 102 L N 1.412 122.694 121.223 0.098 0.000 2.371 102 L HA 0.278 4.617 4.340 -0.002 0.000 0.272 102 L C 1.290 178.156 176.870 -0.007 0.000 1.124 102 L CA -0.720 54.152 54.840 0.053 0.000 0.816 102 L CB 0.114 42.181 42.059 0.015 0.000 1.129 102 L HN 0.348 nan 8.230 nan 0.000 0.448 103 M N 2.764 122.347 119.600 -0.027 0.000 2.252 103 M HA 0.079 4.558 4.480 -0.002 0.000 0.329 103 M C -1.955 174.301 176.300 -0.074 0.000 1.101 103 M CA -1.171 54.094 55.300 -0.059 0.000 1.117 103 M CB -0.336 32.207 32.600 -0.095 0.000 1.563 103 M HN 0.321 nan 8.290 nan 0.000 0.445 104 P HA -0.042 nan 4.420 nan 0.000 0.266 104 P C -0.350 176.892 177.300 -0.096 0.000 1.193 104 P CA 0.019 63.076 63.100 -0.072 0.000 0.770 104 P CB 0.313 31.977 31.700 -0.060 0.000 0.836 105 T N 2.929 117.432 114.554 -0.085 0.000 2.933 105 T HA 0.003 4.352 4.350 -0.002 0.000 0.306 105 T C 0.246 174.874 174.700 -0.120 0.000 1.045 105 T CA -0.114 61.927 62.100 -0.098 0.000 1.143 105 T CB -0.180 68.658 68.868 -0.051 0.000 1.003 105 T HN 0.207 nan 8.240 nan 0.000 0.540 106 R N 6.059 126.437 120.500 -0.204 0.000 2.298 106 R HA 0.307 4.647 4.340 -0.002 0.000 0.310 106 R C -2.006 174.230 176.300 -0.106 0.000 1.068 106 R CA -1.564 54.365 56.100 -0.284 0.000 0.957 106 R CB 0.558 30.411 30.300 -0.744 0.000 1.003 106 R HN 0.576 nan 8.270 nan 0.000 0.454 107 P HA 0.090 nan 4.420 nan 0.000 0.274 107 P C -0.629 176.771 177.300 0.167 0.000 1.231 107 P CA -0.331 62.810 63.100 0.068 0.000 0.790 107 P CB 0.947 32.672 31.700 0.041 0.000 0.951 108 V N 3.792 123.756 119.914 0.083 0.000 2.417 108 V HA 0.281 4.400 4.120 -0.002 0.000 0.291 108 V C -2.006 174.038 176.094 -0.082 0.000 1.024 108 V CA -1.783 60.505 62.300 -0.020 0.000 0.861 108 V CB 0.836 32.624 31.823 -0.059 0.000 0.985 108 V HN 0.543 nan 8.190 nan 0.000 0.436 109 P HA 0.070 nan 4.420 nan 0.000 0.267 109 P C 0.960 178.054 177.300 -0.343 0.000 1.200 109 P CA 0.056 62.977 63.100 -0.299 0.000 0.772 109 P CB 0.581 31.913 31.700 -0.613 0.000 0.855 110 S N 1.299 116.909 115.700 -0.150 0.000 2.474 110 S HA -0.201 4.268 4.470 -0.002 0.000 0.235 110 S C 1.626 176.208 174.600 -0.029 0.000 0.997 110 S CA 0.712 58.877 58.200 -0.057 0.000 0.949 110 S CB -1.261 61.948 63.200 0.015 0.000 0.766 110 S HN 0.595 nan 8.310 nan 0.000 0.517 111 Y N 1.210 121.530 120.300 0.033 0.000 2.571 111 Y HA 0.413 4.961 4.550 -0.002 0.000 0.294 111 Y C 0.653 176.572 175.900 0.031 0.000 1.141 111 Y CA -1.075 57.040 58.100 0.025 0.000 1.308 111 Y CB -0.540 37.930 38.460 0.018 0.000 1.002 111 Y HN 0.150 nan 8.280 nan 0.000 0.551 112 I N 3.321 123.783 120.570 -0.181 0.000 2.416 112 I HA 0.082 4.251 4.170 -0.002 0.000 0.288 112 I C 0.121 176.262 176.117 0.040 0.000 1.051 112 I CA -0.577 60.702 61.300 -0.036 0.000 1.375 112 I CB 0.857 38.789 38.000 -0.113 0.000 1.407 112 I HN 0.329 nan 8.210 nan 0.000 0.516 113 Q N 6.189 126.030 119.800 0.069 0.000 2.337 113 Q HA 0.240 4.580 4.340 -0.002 0.000 0.270 113 Q C -0.490 175.568 176.000 0.096 0.000 1.002 113 Q CA -0.007 55.834 55.803 0.064 0.000 0.888 113 Q CB 0.897 29.657 28.738 0.037 0.000 1.222 113 Q HN 0.462 nan 8.270 nan 0.000 0.400 114 R N 2.591 123.068 120.500 -0.038 0.000 2.637 114 R HA 0.477 4.816 4.340 -0.002 0.000 0.291 114 R C -2.300 173.694 176.300 -0.510 0.000 0.963 114 R CA -1.949 53.921 56.100 -0.384 0.000 0.901 114 R CB 0.968 31.054 30.300 -0.357 0.000 1.160 114 R HN 0.471 nan 8.270 nan 0.000 0.457 115 P HA 0.010 nan 4.420 nan 0.000 0.274 115 P C -0.350 176.495 177.300 -0.759 0.000 1.246 115 P CA -0.299 62.114 63.100 -1.146 0.000 0.795 115 P CB 0.671 31.414 31.700 -1.594 0.000 1.006 116 D N 0.956 121.108 120.400 -0.412 0.000 2.123 116 D HA -0.267 4.372 4.640 -0.002 0.000 0.196 116 D C 1.717 177.922 176.300 -0.158 0.000 0.992 116 D CA 1.868 55.759 54.000 -0.181 0.000 0.833 116 D CB -1.613 39.171 40.800 -0.027 0.000 0.954 116 D HN 0.585 nan 8.370 nan 0.000 0.455 117 Y N -0.571 119.686 120.300 -0.071 0.000 2.509 117 Y HA 0.418 4.967 4.550 -0.000 0.000 0.293 117 Y C 2.429 178.319 175.900 -0.017 0.000 1.133 117 Y CA 0.197 58.262 58.100 -0.059 0.000 1.283 117 Y CB -0.882 37.538 38.460 -0.065 0.000 1.001 117 Y HN 0.072 nan 8.280 nan 0.000 0.555 118 A N 0.851 123.451 122.820 -0.366 0.000 1.978 118 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 118 A C 1.551 179.138 177.584 0.004 0.000 1.170 118 A CA 1.935 53.871 52.037 -0.168 0.000 0.636 118 A CB -0.570 18.134 19.000 -0.494 0.000 0.810 118 A HN 0.558 nan 8.150 nan 0.000 0.448 119 D N -1.890 118.496 120.400 -0.023 0.000 2.402 119 D HA 0.058 4.697 4.640 -0.002 0.000 0.216 119 D C -0.103 176.224 176.300 0.046 0.000 1.128 119 D CA -0.121 53.885 54.000 0.010 0.000 0.833 119 D CB -0.070 40.715 40.800 -0.024 0.000 0.971 119 D HN 0.520 nan 8.370 nan 0.000 0.503 120 H N 2.421 121.483 119.070 -0.014 0.000 2.580 120 H HA 0.102 4.659 4.556 0.002 0.000 0.322 120 H C -1.563 173.759 175.328 -0.011 0.000 1.082 120 H CA -1.358 54.679 56.048 -0.018 0.000 1.383 120 H CB 2.165 31.908 29.762 -0.032 0.000 1.450 120 H HN -0.162 nan 8.280 nan 0.000 0.505 121 P HA -0.065 nan 4.420 nan 0.000 0.221 121 P C 1.150 178.495 177.300 0.076 0.000 1.150 121 P CA 0.785 63.851 63.100 -0.058 0.000 0.800 121 P CB 0.517 32.138 31.700 -0.131 0.000 0.787 122 L N -1.595 119.773 121.223 0.243 0.000 2.628 122 L HA 0.340 4.679 4.340 -0.002 0.000 0.229 122 L C 1.356 178.265 176.870 0.065 0.000 1.137 122 L CA 0.407 55.362 54.840 0.193 0.000 0.909 122 L CB -0.868 41.300 42.059 0.181 0.000 1.137 122 L HN 0.049 nan 8.230 nan 0.000 0.470 123 G N 0.853 109.721 108.800 0.112 0.000 2.179 123 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.257 123 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.257 123 G C 0.280 174.752 174.900 -0.714 0.000 1.010 123 G CA 0.159 45.197 45.100 -0.103 0.000 0.736 123 G HN 0.308 nan 8.290 nan 0.000 0.513 124 M N 0.570 119.598 119.600 -0.954 0.000 2.233 124 M HA 0.375 4.854 4.480 -0.002 0.000 0.350 124 M C 0.889 176.779 176.300 -0.683 0.000 1.176 124 M CA 0.164 54.733 55.300 -1.219 0.000 1.150 124 M CB 1.444 33.444 32.600 -1.000 0.000 1.530 124 M HN 0.145 nan 8.290 nan 0.000 0.459 125 S N 1.823 117.311 115.700 -0.352 0.000 2.434 125 S HA 0.187 4.656 4.470 -0.002 0.000 0.318 125 S C 0.706 175.332 174.600 0.043 0.000 1.062 125 S CA -0.581 57.644 58.200 0.042 0.000 1.116 125 S CB 0.305 63.681 63.200 0.294 0.000 0.977 125 S HN 0.755 nan 8.310 nan 0.000 0.480 126 E N 2.340 122.551 120.200 0.018 0.000 2.208 126 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 126 E C 2.010 178.650 176.600 0.066 0.000 0.988 126 E CA 1.165 57.584 56.400 0.032 0.000 0.828 126 E CB 0.070 29.795 29.700 0.043 0.000 0.763 126 E HN 0.865 nan 8.360 nan 0.000 0.478 127 S N 1.184 116.939 115.700 0.091 0.000 2.368 127 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 127 S C 1.837 176.504 174.600 0.111 0.000 1.030 127 S CA 0.935 59.196 58.200 0.102 0.000 0.999 127 S CB -0.243 63.027 63.200 0.115 0.000 0.844 127 S HN 0.227 nan 8.310 nan 0.000 0.459 128 E N 1.360 121.643 120.200 0.139 0.000 2.072 128 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 128 E C 2.477 179.130 176.600 0.087 0.000 0.985 128 E CA 1.218 57.694 56.400 0.127 0.000 0.801 128 E CB -0.244 29.564 29.700 0.180 0.000 0.750 128 E HN 0.663 nan 8.360 nan 0.000 0.452 129 Q N 0.214 120.063 119.800 0.081 0.000 2.170 129 Q HA -0.117 4.222 4.340 -0.002 0.000 0.203 129 Q C 2.163 178.188 176.000 0.040 0.000 0.976 129 Q CA 1.079 56.913 55.803 0.051 0.000 0.858 129 Q CB -0.133 28.632 28.738 0.045 0.000 0.907 129 Q HN 0.221 nan 8.270 nan 0.000 0.433 130 A N 0.424 123.273 122.820 0.048 0.000 2.076 130 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 130 A C 1.636 179.244 177.584 0.039 0.000 1.160 130 A CA 1.053 53.116 52.037 0.042 0.000 0.653 130 A CB -0.150 18.879 19.000 0.048 0.000 0.801 130 A HN 0.320 nan 8.150 nan 0.000 0.455 131 L N -1.121 120.128 121.223 0.044 0.000 2.857 131 L HA 0.169 4.509 4.340 -0.002 0.000 0.249 131 L C 0.683 177.566 176.870 0.022 0.000 1.172 131 L CA -0.339 54.523 54.840 0.037 0.000 0.980 131 L CB 0.122 42.214 42.059 0.055 0.000 1.299 131 L HN 0.247 nan 8.230 nan 0.000 0.535 132 K N 0.812 121.221 120.400 0.015 0.000 2.436 132 K HA 0.167 4.486 4.320 -0.002 0.000 0.275 132 K C 1.203 177.797 176.600 -0.010 0.000 0.999 132 K CA 1.025 57.310 56.287 -0.004 0.000 0.980 132 K CB 0.457 32.949 32.500 -0.012 0.000 0.919 132 K HN 0.189 nan 8.250 nan 0.000 0.484 133 G N 2.191 110.978 108.800 -0.021 0.000 2.168 133 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.257 133 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.257 133 G C 0.032 174.922 174.900 -0.018 0.000 0.997 133 G CA 0.790 45.876 45.100 -0.023 0.000 0.708 133 G HN 0.865 nan 8.290 nan 0.000 0.520 134 T N -2.361 112.185 114.554 -0.013 0.000 2.859 134 T HA 0.707 5.056 4.350 -0.002 0.000 0.281 134 T C 1.058 175.744 174.700 -0.023 0.000 1.005 134 T CA 0.522 62.617 62.100 -0.009 0.000 1.025 134 T CB 1.925 70.796 68.868 0.005 0.000 0.977 134 T HN 1.041 nan 8.240 nan 0.000 0.458 135 S N 0.900 116.584 115.700 -0.027 0.000 2.603 135 S HA 0.173 4.642 4.470 -0.002 0.000 0.232 135 S C 0.521 175.091 174.600 -0.050 0.000 1.016 135 S CA -0.571 57.599 58.200 -0.050 0.000 0.976 135 S CB -0.337 62.834 63.200 -0.048 0.000 0.921 135 S HN 0.861 nan 8.310 nan 0.000 0.516 136 Q N 1.348 121.135 119.800 -0.021 0.000 2.361 136 Q HA 0.372 4.711 4.340 -0.002 0.000 0.276 136 Q C -0.953 175.030 176.000 -0.029 0.000 1.022 136 Q CA 0.193 55.990 55.803 -0.010 0.000 0.898 136 Q CB 0.409 29.155 28.738 0.013 0.000 1.246 136 Q HN 0.545 nan 8.270 nan 0.000 0.410 137 I N 3.740 124.279 120.570 -0.052 0.000 2.404 137 I HA 0.284 4.453 4.170 -0.002 0.000 0.293 137 I C -0.123 175.980 176.117 -0.023 0.000 0.992 137 I CA -0.866 60.358 61.300 -0.125 0.000 1.149 137 I CB 1.640 39.351 38.000 -0.483 0.000 1.315 137 I HN 0.592 nan 8.210 nan 0.000 0.446 138 K N 6.338 126.751 120.400 0.021 0.000 2.448 138 K HA 0.227 4.546 4.320 -0.002 0.000 0.278 138 K C -0.947 175.711 176.600 0.097 0.000 1.009 138 K CA -0.101 56.183 56.287 -0.005 0.000 0.995 138 K CB 0.527 32.882 32.500 -0.242 0.000 0.917 138 K HN 0.551 nan 8.250 nan 0.000 0.481 139 L N 6.044 127.332 121.223 0.108 0.000 2.259 139 L HA 0.205 4.544 4.340 -0.002 0.000 0.288 139 L C -0.466 176.441 176.870 0.061 0.000 1.051 139 L CA -1.027 53.896 54.840 0.138 0.000 0.824 139 L CB 0.671 42.790 42.059 0.100 0.000 1.206 139 L HN 0.522 nan 8.230 nan 0.000 0.429 140 L N 2.845 124.105 121.223 0.062 0.000 2.456 140 L HA 0.111 4.450 4.340 -0.002 0.000 0.272 140 L C 0.951 177.839 176.870 0.031 0.000 1.189 140 L CA 0.643 55.503 54.840 0.033 0.000 0.846 140 L CB 1.042 43.128 42.059 0.045 0.000 1.111 140 L HN 0.709 nan 8.230 nan 0.000 0.475 141 S N 0.959 116.677 115.700 0.030 0.000 2.624 141 S HA 0.194 4.663 4.470 -0.002 0.000 0.263 141 S C 1.241 175.846 174.600 0.007 0.000 1.287 141 S CA -0.087 58.127 58.200 0.023 0.000 0.990 141 S CB 0.762 63.982 63.200 0.033 0.000 0.950 141 S HN 0.599 nan 8.310 nan 0.000 0.561 142 S N 0.424 116.125 115.700 0.001 0.000 2.382 142 S HA -0.179 4.291 4.470 -0.002 0.000 0.228 142 S C 1.764 176.347 174.600 -0.028 0.000 1.027 142 S CA 1.213 59.405 58.200 -0.013 0.000 0.991 142 S CB -0.767 62.427 63.200 -0.010 0.000 0.823 142 S HN 0.893 nan 8.310 nan 0.000 0.469 143 E N 1.587 121.781 120.200 -0.010 0.000 2.077 143 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 143 E C 1.015 177.574 176.600 -0.068 0.000 0.989 143 E CA 1.477 57.868 56.400 -0.014 0.000 0.800 143 E CB -0.198 29.524 29.700 0.036 0.000 0.746 143 E HN 0.392 nan 8.360 nan 0.000 0.452 144 D N 0.693 121.076 120.400 -0.029 0.000 2.144 144 D HA -0.114 4.525 4.640 -0.002 0.000 0.200 144 D C 2.143 178.274 176.300 -0.281 0.000 0.978 144 D CA 0.850 54.770 54.000 -0.133 0.000 0.833 144 D CB -0.214 40.644 40.800 0.097 0.000 0.961 144 D HN 0.333 nan 8.370 nan 0.000 0.470 145 I N 1.333 121.823 120.570 -0.132 0.000 2.208 145 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 145 I C 2.320 178.340 176.117 -0.163 0.000 1.097 145 I CA 1.040 62.270 61.300 -0.117 0.000 1.363 145 I CB -0.066 37.902 38.000 -0.054 0.000 1.051 145 I HN -0.111 nan 8.210 nan 0.000 0.413 146 E N 0.764 120.866 120.200 -0.163 0.000 2.077 146 E HA -0.149 4.201 4.350 -0.002 0.000 0.193 146 E C 2.306 178.763 176.600 -0.238 0.000 0.989 146 E CA 1.384 57.693 56.400 -0.152 0.000 0.800 146 E CB -0.643 28.995 29.700 -0.103 0.000 0.746 146 E HN 0.559 nan 8.360 nan 0.000 0.452 147 G N 0.984 109.515 108.800 -0.449 0.000 2.418 147 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 147 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 147 G C 1.555 176.144 174.900 -0.518 0.000 1.158 147 G CA 0.793 45.495 45.100 -0.664 0.000 0.771 147 G HN 0.113 nan 8.290 nan 0.000 0.545 148 M N 0.130 119.435 119.600 -0.492 0.000 2.156 148 M HA 0.088 4.567 4.480 -0.002 0.000 0.264 148 M C 2.603 178.842 176.300 -0.101 0.000 1.067 148 M CA 0.882 56.069 55.300 -0.187 0.000 1.131 148 M CB -0.921 31.624 32.600 -0.091 0.000 1.368 148 M HN 0.206 nan 8.290 nan 0.000 0.416 149 R N -0.021 120.412 120.500 -0.112 0.000 2.091 149 R HA -0.183 4.156 4.340 -0.002 0.000 0.238 149 R C 2.184 178.452 176.300 -0.053 0.000 1.136 149 R CA 1.246 57.305 56.100 -0.068 0.000 0.959 149 R CB -0.657 29.604 30.300 -0.066 0.000 0.856 149 R HN 0.213 nan 8.270 nan 0.000 0.437 150 L N 0.346 121.525 121.223 -0.072 0.000 1.988 150 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 150 L C 2.152 179.005 176.870 -0.028 0.000 1.071 150 L CA 1.564 56.375 54.840 -0.048 0.000 0.744 150 L CB -0.701 41.323 42.059 -0.058 0.000 0.893 150 L HN -0.024 nan 8.230 nan 0.000 0.433 151 V N -0.924 118.973 119.914 -0.028 0.000 2.490 151 V HA -0.304 3.815 4.120 -0.002 0.000 0.250 151 V C 2.484 178.591 176.094 0.021 0.000 1.061 151 V CA 2.079 64.379 62.300 0.001 0.000 1.064 151 V CB -0.256 31.577 31.823 0.017 0.000 0.670 151 V HN 0.750 nan 8.190 nan 0.000 0.461 152 C N -0.203 119.110 119.300 0.021 0.000 2.440 152 C HA -0.060 4.399 4.460 -0.002 0.000 0.278 152 C C 2.755 177.769 174.990 0.039 0.000 1.295 152 C CA 1.322 60.364 59.018 0.039 0.000 1.738 152 C CB -1.276 26.485 27.740 0.034 0.000 1.987 152 C HN 0.648 nan 8.230 nan 0.000 0.492 153 R N 0.755 121.267 120.500 0.020 0.000 2.075 153 R HA -0.072 4.267 4.340 -0.002 0.000 0.232 153 R C 2.033 178.351 176.300 0.030 0.000 1.126 153 R CA 1.388 57.501 56.100 0.023 0.000 0.963 153 R CB -0.295 30.010 30.300 0.007 0.000 0.858 153 R HN 0.480 nan 8.270 nan 0.000 0.435 154 L N 0.332 121.569 121.223 0.022 0.000 2.083 154 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 154 L C 2.753 179.644 176.870 0.036 0.000 1.083 154 L CA 1.235 56.089 54.840 0.024 0.000 0.752 154 L CB -0.587 41.481 42.059 0.014 0.000 0.899 154 L HN 0.322 nan 8.230 nan 0.000 0.433 155 A N 0.453 123.300 122.820 0.044 0.000 1.902 155 A HA -0.262 4.058 4.320 -0.002 0.000 0.217 155 A C 2.338 179.966 177.584 0.074 0.000 1.181 155 A CA 1.910 53.981 52.037 0.057 0.000 0.623 155 A CB -0.495 18.543 19.000 0.063 0.000 0.818 155 A HN 0.331 nan 8.150 nan 0.000 0.443 156 R N 0.612 121.163 120.500 0.085 0.000 2.091 156 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 156 R C 1.780 178.140 176.300 0.101 0.000 1.136 156 R CA 2.270 58.436 56.100 0.110 0.000 0.959 156 R CB -0.801 29.565 30.300 0.110 0.000 0.856 156 R HN 0.683 nan 8.270 nan 0.000 0.437 157 E N -0.462 119.780 120.200 0.071 0.000 2.085 157 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 157 E C 1.923 178.553 176.600 0.051 0.000 0.994 157 E CA 1.651 58.086 56.400 0.058 0.000 0.801 157 E CB -0.061 29.661 29.700 0.037 0.000 0.743 157 E HN 0.175 nan 8.360 nan 0.000 0.453 158 V N 1.989 121.931 119.914 0.047 0.000 2.358 158 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 158 V C 2.285 178.408 176.094 0.047 0.000 1.047 158 V CA 1.132 63.454 62.300 0.037 0.000 1.035 158 V CB -0.461 31.381 31.823 0.032 0.000 0.658 158 V HN 0.360 nan 8.190 nan 0.000 0.452 159 L N 0.478 121.748 121.223 0.079 0.000 2.042 159 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 159 L C 2.202 179.115 176.870 0.072 0.000 1.076 159 L CA 2.359 57.265 54.840 0.110 0.000 0.749 159 L CB -1.096 41.061 42.059 0.163 0.000 0.893 159 L HN 0.374 nan 8.230 nan 0.000 0.432 160 D N -0.542 119.913 120.400 0.092 0.000 2.178 160 D HA -0.133 4.506 4.640 -0.002 0.000 0.202 160 D C 2.339 178.598 176.300 -0.068 0.000 0.974 160 D CA 0.983 55.013 54.000 0.049 0.000 0.841 160 D CB -0.079 40.821 40.800 0.167 0.000 0.953 160 D HN 0.238 nan 8.370 nan 0.000 0.478 161 V N 1.533 121.426 119.914 -0.035 0.000 2.255 161 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 161 V C 2.573 178.600 176.094 -0.112 0.000 1.051 161 V CA 1.945 64.209 62.300 -0.060 0.000 1.018 161 V CB -0.845 30.961 31.823 -0.029 0.000 0.641 161 V HN 0.199 nan 8.190 nan 0.000 0.445 162 A N -0.090 122.668 122.820 -0.103 0.000 1.902 162 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 162 A C 2.424 179.794 177.584 -0.356 0.000 1.181 162 A CA 2.138 54.091 52.037 -0.141 0.000 0.623 162 A CB -0.828 18.150 19.000 -0.036 0.000 0.818 162 A HN 0.603 nan 8.150 nan 0.000 0.443 163 A N -0.531 121.967 122.820 -0.537 0.000 1.940 163 A HA 0.083 4.402 4.320 -0.002 0.000 0.219 163 A C 2.310 179.517 177.584 -0.628 0.000 1.176 163 A CA 1.857 53.273 52.037 -1.034 0.000 0.631 163 A CB -1.268 16.927 19.000 -1.343 0.000 0.814 163 A HN 0.812 nan 8.150 nan 0.000 0.446 164 G N -1.580 106.998 108.800 -0.371 0.000 2.598 164 G HA2 0.003 3.962 3.960 -0.002 0.000 0.215 164 G HA3 0.003 3.962 3.960 -0.002 0.000 0.215 164 G C 1.227 176.022 174.900 -0.176 0.000 1.131 164 G CA 0.827 45.800 45.100 -0.211 0.000 0.785 164 G HN 0.414 nan 8.290 nan 0.000 0.539 165 M N 0.549 120.027 119.600 -0.203 0.000 2.441 165 M HA 0.288 4.767 4.480 -0.002 0.000 0.244 165 M C 0.162 176.379 176.300 -0.140 0.000 1.122 165 M CA 0.106 55.321 55.300 -0.141 0.000 1.041 165 M CB 0.181 32.713 32.600 -0.114 0.000 1.438 165 M HN -0.033 nan 8.290 nan 0.000 0.484 166 I N 3.859 124.304 120.570 -0.209 0.000 2.505 166 I HA 0.087 4.256 4.170 -0.002 0.000 0.287 166 I C 0.450 176.520 176.117 -0.079 0.000 1.104 166 I CA 0.564 61.770 61.300 -0.156 0.000 1.387 166 I CB -0.953 36.897 38.000 -0.250 0.000 1.404 166 I HN 0.319 nan 8.210 nan 0.000 0.528 167 K N 6.449 126.826 120.400 -0.039 0.000 2.597 167 K HA 0.587 4.907 4.320 -0.002 0.000 0.282 167 K C -3.344 173.254 176.600 -0.003 0.000 0.975 167 K CA -1.743 54.536 56.287 -0.013 0.000 0.867 167 K CB 1.535 34.024 32.500 -0.017 0.000 1.465 167 K HN -0.024 nan 8.250 nan 0.000 0.417 168 P HA 0.067 nan 4.420 nan 0.000 0.265 168 P C 0.568 177.868 177.300 -0.001 0.000 1.193 168 P CA 1.507 64.611 63.100 0.006 0.000 0.765 168 P CB 0.673 32.380 31.700 0.011 0.000 0.823 169 G N 1.275 110.073 108.800 -0.005 0.000 2.213 169 G HA2 -0.228 3.732 3.960 -0.002 0.000 0.236 169 G HA3 -0.228 3.732 3.960 -0.002 0.000 0.236 169 G C 0.134 175.028 174.900 -0.010 0.000 0.991 169 G CA -0.055 45.041 45.100 -0.007 0.000 0.629 169 G HN 0.665 nan 8.290 nan 0.000 0.517 170 V N 3.131 123.037 119.914 -0.013 0.000 2.555 170 V HA 0.587 4.707 4.120 -0.002 0.000 0.286 170 V C 1.292 177.375 176.094 -0.017 0.000 1.044 170 V CA 0.816 63.108 62.300 -0.014 0.000 1.026 170 V CB 1.099 32.910 31.823 -0.021 0.000 0.981 170 V HN 1.006 nan 8.190 nan 0.000 0.480 171 T N 2.296 116.843 114.554 -0.012 0.000 2.882 171 T HA 0.191 4.540 4.350 -0.002 0.000 0.287 171 T C 1.365 176.061 174.700 -0.007 0.000 1.014 171 T CA 0.153 62.242 62.100 -0.019 0.000 1.049 171 T CB 1.209 70.071 68.868 -0.010 0.000 1.001 171 T HN 0.938 nan 8.240 nan 0.000 0.525 172 T N -0.985 113.562 114.554 -0.011 0.000 2.867 172 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 172 T C 1.569 176.284 174.700 0.026 0.000 1.057 172 T CA 1.096 63.203 62.100 0.011 0.000 1.136 172 T CB -0.566 68.310 68.868 0.014 0.000 0.874 172 T HN 0.759 nan 8.240 nan 0.000 0.466 173 E N 1.214 121.427 120.200 0.022 0.000 2.110 173 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 173 E C 2.344 178.974 176.600 0.051 0.000 0.988 173 E CA 1.315 57.731 56.400 0.027 0.000 0.804 173 E CB -0.103 29.606 29.700 0.015 0.000 0.745 173 E HN 0.703 nan 8.360 nan 0.000 0.458 174 E N 0.387 120.617 120.200 0.050 0.000 2.077 174 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 174 E C 2.105 178.742 176.600 0.061 0.000 0.989 174 E CA 0.852 57.295 56.400 0.071 0.000 0.800 174 E CB -0.067 29.657 29.700 0.040 0.000 0.746 174 E HN 0.278 nan 8.360 nan 0.000 0.452 175 I N 1.220 121.810 120.570 0.034 0.000 2.163 175 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 175 I C 2.326 178.477 176.117 0.056 0.000 1.085 175 I CA 1.601 62.915 61.300 0.024 0.000 1.347 175 I CB -0.295 37.713 38.000 0.012 0.000 1.044 175 I HN 0.111 nan 8.210 nan 0.000 0.408 176 D N 0.021 120.466 120.400 0.074 0.000 2.123 176 D HA -0.294 4.345 4.640 -0.002 0.000 0.196 176 D C 2.179 178.569 176.300 0.150 0.000 0.992 176 D CA 1.520 55.577 54.000 0.095 0.000 0.833 176 D CB -0.111 40.730 40.800 0.068 0.000 0.954 176 D HN 0.426 nan 8.370 nan 0.000 0.455 177 H N -0.919 118.161 119.070 0.016 0.000 2.352 177 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 177 H C 1.982 177.346 175.328 0.059 0.000 1.097 177 H CA 1.125 57.187 56.048 0.024 0.000 1.311 177 H CB 0.028 29.790 29.762 0.001 0.000 1.377 177 H HN 0.256 nan 8.280 nan 0.000 0.504 178 A N 0.797 123.653 122.820 0.060 0.000 1.902 178 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 178 A C 2.685 180.285 177.584 0.026 0.000 1.181 178 A CA 1.958 53.977 52.037 -0.030 0.000 0.623 178 A CB -1.061 17.910 19.000 -0.048 0.000 0.818 178 A HN 0.456 nan 8.150 nan 0.000 0.443 179 V N -2.086 117.867 119.914 0.065 0.000 2.295 179 V HA -0.313 3.806 4.120 -0.002 0.000 0.246 179 V C 2.348 178.492 176.094 0.083 0.000 1.049 179 V CA 2.791 65.130 62.300 0.065 0.000 1.024 179 V CB -1.553 30.311 31.823 0.069 0.000 0.648 179 V HN 0.686 nan 8.190 nan 0.000 0.447 180 H N 0.644 119.734 119.070 0.033 0.000 2.289 180 H HA -0.109 4.445 4.556 -0.003 0.000 0.296 180 H C 2.008 177.344 175.328 0.014 0.000 1.091 180 H CA 2.632 58.691 56.048 0.018 0.000 1.274 180 H CB -0.323 29.470 29.762 0.051 0.000 1.364 180 H HN 0.439 nan 8.280 nan 0.000 0.490 181 L N -0.507 120.785 121.223 0.115 0.000 2.093 181 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 181 L C 2.806 179.661 176.870 -0.025 0.000 1.085 181 L CA 0.852 55.705 54.840 0.023 0.000 0.755 181 L CB -0.587 41.483 42.059 0.017 0.000 0.904 181 L HN 0.438 nan 8.230 nan 0.000 0.435 182 A N -0.974 121.836 122.820 -0.017 0.000 1.930 182 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 182 A C 2.485 180.052 177.584 -0.028 0.000 1.175 182 A CA 1.674 53.701 52.037 -0.017 0.000 0.627 182 A CB -1.159 17.837 19.000 -0.008 0.000 0.815 182 A HN 0.567 nan 8.150 nan 0.000 0.443 183 C N -0.371 118.895 119.300 -0.057 0.000 2.436 183 C HA -0.081 4.378 4.460 -0.002 0.000 0.277 183 C C 2.553 177.495 174.990 -0.081 0.000 1.241 183 C CA 1.178 60.152 59.018 -0.074 0.000 1.721 183 C CB -1.372 26.291 27.740 -0.128 0.000 2.043 183 C HN 0.603 nan 8.230 nan 0.000 0.472 184 I N 1.571 122.058 120.570 -0.137 0.000 2.264 184 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 184 I C 2.792 178.915 176.117 0.011 0.000 1.111 184 I CA 1.632 62.876 61.300 -0.092 0.000 1.382 184 I CB -0.518 37.395 38.000 -0.145 0.000 1.060 184 I HN 0.426 nan 8.210 nan 0.000 0.418 185 A N 0.613 123.437 122.820 0.006 0.000 2.070 185 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 185 A C 2.178 179.780 177.584 0.030 0.000 1.159 185 A CA 1.332 53.386 52.037 0.028 0.000 0.656 185 A CB -0.481 18.526 19.000 0.011 0.000 0.800 185 A HN 0.387 nan 8.150 nan 0.000 0.453 186 R N -0.603 119.909 120.500 0.020 0.000 2.388 186 R HA 0.153 4.492 4.340 -0.002 0.000 0.247 186 R C -0.171 176.148 176.300 0.032 0.000 0.931 186 R CA 0.057 56.169 56.100 0.020 0.000 1.082 186 R CB -0.060 30.246 30.300 0.010 0.000 1.135 186 R HN 0.497 nan 8.270 nan 0.000 0.525 187 N N 0.044 118.780 118.700 0.061 0.000 2.735 187 N HA -0.176 4.563 4.740 -0.002 0.000 0.248 187 N C -1.041 174.501 175.510 0.052 0.000 1.083 187 N CA 0.868 53.974 53.050 0.093 0.000 0.703 187 N CB -1.310 37.236 38.487 0.098 0.000 1.005 187 N HN 0.224 nan 8.380 nan 0.000 0.550 188 C N 0.233 119.549 119.300 0.028 0.000 2.614 188 C HA 0.481 4.940 4.460 -0.002 0.000 0.320 188 C C 0.500 175.521 174.990 0.052 0.000 1.200 188 C CA -1.018 58.024 59.018 0.040 0.000 1.700 188 C CB 1.291 29.044 27.740 0.022 0.000 2.275 188 C HN 0.374 nan 8.230 nan 0.000 0.492 189 Y N 4.139 124.447 120.300 0.015 0.000 2.304 189 Y HA 0.397 4.946 4.550 -0.001 0.000 0.328 189 Y C -2.019 173.893 175.900 0.020 0.000 1.123 189 Y CA -1.859 56.248 58.100 0.010 0.000 1.218 189 Y CB 1.180 39.674 38.460 0.056 0.000 1.207 189 Y HN 0.475 nan 8.280 nan 0.000 0.495 190 P HA 0.083 nan 4.420 nan 0.000 0.277 190 P C -0.047 177.263 177.300 0.017 0.000 1.354 190 P CA 0.187 63.196 63.100 -0.153 0.000 0.891 190 P CB 1.259 32.861 31.700 -0.163 0.000 1.058 191 S N 4.961 120.761 115.700 0.167 0.000 2.387 191 S HA -0.120 4.349 4.470 -0.002 0.000 0.230 191 S C -0.697 174.081 174.600 0.297 0.000 1.035 191 S CA 1.674 60.012 58.200 0.230 0.000 1.014 191 S CB -1.748 61.252 63.200 -0.333 0.000 0.836 191 S HN 0.491 nan 8.310 nan 0.000 0.466 192 P HA 0.012 nan 4.420 nan 0.000 0.220 192 P C 0.348 177.893 177.300 0.408 0.000 1.148 192 P CA 0.419 63.652 63.100 0.221 0.000 0.803 192 P CB -0.023 31.674 31.700 -0.006 0.000 0.782 193 L N 0.477 121.939 121.223 0.397 0.000 2.500 193 L HA 0.150 4.489 4.340 -0.002 0.000 0.272 193 L C 0.720 177.897 176.870 0.511 0.000 1.149 193 L CA 0.401 55.458 54.840 0.361 0.000 0.897 193 L CB -1.353 40.787 42.059 0.134 0.000 1.178 193 L HN -0.002 nan 8.230 nan 0.000 0.473 194 N N 2.994 121.934 118.700 0.400 0.000 2.828 194 N HA -0.334 4.405 4.740 -0.002 0.000 0.248 194 N C -0.618 175.162 175.510 0.451 0.000 1.044 194 N CA 1.171 54.448 53.050 0.378 0.000 0.851 194 N CB -1.764 36.926 38.487 0.338 0.000 1.136 194 N HN 0.622 nan 8.380 nan 0.000 0.572 195 Y N 1.298 121.782 120.300 0.306 0.000 2.587 195 Y HA 0.235 4.784 4.550 -0.002 0.000 0.344 195 Y C 0.060 176.137 175.900 0.296 0.000 1.061 195 Y CA 0.253 58.361 58.100 0.014 0.000 1.370 195 Y CB -0.617 37.813 38.460 -0.049 0.000 1.163 195 Y HN 0.229 nan 8.280 nan 0.000 0.527 196 Y N 4.877 125.040 120.300 -0.229 0.000 3.225 196 Y HA -0.407 4.144 4.550 0.002 0.000 0.211 196 Y C 0.885 176.969 175.900 0.307 0.000 1.223 196 Y CA 0.995 59.082 58.100 -0.022 0.000 1.284 196 Y CB -1.874 36.484 38.460 -0.170 0.000 1.367 196 Y HN 0.843 nan 8.280 nan 0.000 0.566 197 N N -2.777 116.098 118.700 0.291 0.000 2.800 197 N HA -0.259 4.480 4.740 -0.002 0.000 0.250 197 N C -0.050 175.656 175.510 0.326 0.000 1.078 197 N CA 1.184 54.406 53.050 0.288 0.000 0.804 197 N CB -1.539 37.091 38.487 0.239 0.000 1.135 197 N HN 0.531 nan 8.380 nan 0.000 0.565 198 F N 2.759 122.783 119.950 0.125 0.000 2.608 198 F HA 0.118 4.644 4.527 -0.003 0.000 0.380 198 F C -0.990 174.730 175.800 -0.133 0.000 1.083 198 F CA -1.069 56.713 58.000 -0.362 0.000 1.266 198 F CB 0.866 39.401 39.000 -0.775 0.000 1.076 198 F HN -0.028 nan 8.300 nan 0.000 0.574 199 P HA 0.031 nan 4.420 nan 0.000 0.261 199 P C -0.528 176.576 177.300 -0.328 0.000 1.268 199 P CA 0.664 63.532 63.100 -0.386 0.000 0.833 199 P CB 0.521 32.016 31.700 -0.341 0.000 1.231 200 K N -1.072 119.086 120.400 -0.403 0.000 2.372 200 K HA 0.434 4.753 4.320 -0.002 0.000 0.251 200 K C 0.678 177.406 176.600 0.214 0.000 1.055 200 K CA -0.683 55.548 56.287 -0.092 0.000 0.879 200 K CB 1.057 33.478 32.500 -0.131 0.000 1.384 200 K HN -0.356 nan 8.250 nan 0.000 0.465 201 S N -0.113 115.694 115.700 0.179 0.000 2.556 201 S HA 0.090 4.559 4.470 -0.002 0.000 0.216 201 S C 0.495 175.197 174.600 0.170 0.000 0.970 201 S CA -0.361 57.953 58.200 0.190 0.000 0.912 201 S CB -0.437 62.903 63.200 0.233 0.000 0.790 201 S HN 0.654 nan 8.310 nan 0.000 0.504 202 C N -0.948 118.478 119.300 0.210 0.000 3.321 202 C HA 0.758 5.217 4.460 -0.002 0.000 0.329 202 C C -0.886 174.219 174.990 0.191 0.000 1.394 202 C CA -1.610 57.492 59.018 0.139 0.000 1.291 202 C CB 0.463 28.266 27.740 0.105 0.000 1.606 202 C HN 0.223 nan 8.230 nan 0.000 0.463 203 C N 2.212 121.559 119.300 0.078 0.000 2.382 203 C HA 0.883 5.342 4.460 -0.002 0.000 0.327 203 C C 0.512 175.548 174.990 0.078 0.000 1.250 203 C CA -0.003 59.078 59.018 0.105 0.000 1.707 203 C CB 0.802 28.544 27.740 0.002 0.000 2.272 203 C HN 1.074 nan 8.230 nan 0.000 0.506 204 T N 0.058 114.665 114.554 0.088 0.000 2.815 204 T HA 0.567 4.916 4.350 -0.002 0.000 0.289 204 T C -0.535 174.169 174.700 0.008 0.000 1.000 204 T CA -0.296 61.831 62.100 0.044 0.000 0.958 204 T CB 0.903 69.804 68.868 0.055 0.000 0.944 204 T HN 0.525 nan 8.240 nan 0.000 0.442 205 S N 2.861 118.539 115.700 -0.037 0.000 2.667 205 S HA 0.484 4.953 4.470 -0.002 0.000 0.304 205 S C 0.031 174.585 174.600 -0.076 0.000 1.135 205 S CA -0.696 57.456 58.200 -0.080 0.000 1.125 205 S CB 0.879 64.003 63.200 -0.126 0.000 0.996 205 S HN 0.728 nan 8.310 nan 0.000 0.474 206 V N 4.889 124.771 119.914 -0.054 0.000 2.509 206 V HA 0.343 4.462 4.120 -0.002 0.000 0.284 206 V C 0.852 176.929 176.094 -0.029 0.000 1.047 206 V CA -0.405 61.878 62.300 -0.028 0.000 0.952 206 V CB 0.777 32.597 31.823 -0.005 0.000 0.988 206 V HN 0.930 nan 8.190 nan 0.000 0.469 207 N N 3.339 122.027 118.700 -0.020 0.000 1.347 207 N HA -0.290 4.449 4.740 -0.002 0.000 0.141 207 N C 1.537 177.035 175.510 -0.021 0.000 0.677 207 N CA 1.920 54.965 53.050 -0.008 0.000 1.016 207 N CB -0.721 37.778 38.487 0.020 0.000 1.268 207 N HN 0.946 nan 8.380 nan 0.000 0.487 208 E N 2.148 122.352 120.200 0.006 0.000 2.478 208 E HA 0.002 4.351 4.350 -0.002 0.000 0.198 208 E C 0.201 176.777 176.600 -0.040 0.000 1.046 208 E CA 0.462 56.867 56.400 0.008 0.000 0.870 208 E CB -0.233 29.507 29.700 0.065 0.000 0.818 208 E HN 0.369 nan 8.360 nan 0.000 0.527 209 V N 2.622 122.482 119.914 -0.090 0.000 2.446 209 V HA -0.003 4.116 4.120 -0.002 0.000 0.276 209 V C 1.783 177.782 176.094 -0.159 0.000 1.030 209 V CA -0.009 62.185 62.300 -0.176 0.000 1.033 209 V CB 0.478 32.167 31.823 -0.223 0.000 0.993 209 V HN 0.138 nan 8.190 nan 0.000 0.477 210 I N 4.075 124.542 120.570 -0.170 0.000 2.202 210 I HA -0.051 4.119 4.170 -0.002 0.000 0.242 210 I C 1.023 176.974 176.117 -0.277 0.000 1.091 210 I CA 1.443 62.633 61.300 -0.183 0.000 1.368 210 I CB 0.090 38.008 38.000 -0.136 0.000 1.058 210 I HN 0.879 nan 8.210 nan 0.000 0.410 211 C N -2.878 116.201 119.300 -0.367 0.000 3.275 211 C HA 0.373 4.832 4.460 -0.002 0.000 0.340 211 C C 0.265 175.069 174.990 -0.311 0.000 1.366 211 C CA -0.898 57.851 59.018 -0.449 0.000 1.227 211 C CB 1.091 28.357 27.740 -0.790 0.000 1.512 211 C HN 0.707 nan 8.230 nan 0.000 0.461 212 H N -0.812 118.165 119.070 -0.154 0.000 2.992 212 H HA -0.122 4.434 4.556 -0.001 0.000 0.266 212 H C 0.950 176.338 175.328 0.100 0.000 1.200 212 H CA 0.562 56.591 56.048 -0.032 0.000 1.135 212 H CB -1.344 28.502 29.762 0.140 0.000 1.282 212 H HN 1.283 nan 8.280 nan 0.000 0.351 213 G N 0.781 109.643 108.800 0.104 0.000 2.432 213 G HA2 0.368 4.327 3.960 -0.002 0.000 0.239 213 G HA3 0.368 4.327 3.960 -0.002 0.000 0.239 213 G C 0.220 175.244 174.900 0.205 0.000 1.291 213 G CA -0.317 44.828 45.100 0.075 0.000 0.863 213 G HN 0.317 nan 8.290 nan 0.000 0.560 214 I N 3.484 124.156 120.570 0.171 0.000 2.304 214 I HA 0.177 4.346 4.170 -0.002 0.000 0.291 214 I C -1.932 174.237 176.117 0.086 0.000 1.018 214 I CA -1.925 59.436 61.300 0.101 0.000 1.260 214 I CB 2.032 40.049 38.000 0.028 0.000 1.390 214 I HN 0.244 nan 8.210 nan 0.000 0.475 215 P HA -0.034 nan 4.420 nan 0.000 0.261 215 P C -1.208 176.121 177.300 0.048 0.000 1.173 215 P CA 0.374 63.505 63.100 0.051 0.000 0.760 215 P CB 0.393 32.120 31.700 0.045 0.000 0.783 216 D N 1.220 121.650 120.400 0.050 0.000 2.921 216 D HA 0.201 4.840 4.640 -0.002 0.000 0.329 216 D C 0.261 176.584 176.300 0.037 0.000 1.293 216 D CA -0.690 53.354 54.000 0.072 0.000 0.964 216 D CB 0.534 41.401 40.800 0.111 0.000 1.435 216 D HN 0.068 nan 8.370 nan 0.000 0.548 217 R N -0.932 119.609 120.500 0.067 0.000 2.313 217 R HA 0.153 4.492 4.340 -0.002 0.000 0.199 217 R C 0.674 176.951 176.300 -0.039 0.000 0.958 217 R CA -0.178 55.952 56.100 0.051 0.000 1.047 217 R CB -0.037 30.328 30.300 0.109 0.000 0.955 217 R HN 0.182 nan 8.270 nan 0.000 0.481 218 R N 2.612 122.973 120.500 -0.231 0.000 2.316 218 R HA 0.113 4.452 4.340 -0.002 0.000 0.314 218 R C -2.394 173.765 176.300 -0.236 0.000 1.069 218 R CA -1.711 54.059 56.100 -0.551 0.000 0.959 218 R CB 0.537 30.322 30.300 -0.858 0.000 0.987 218 R HN -0.160 nan 8.270 nan 0.000 0.446 219 P HA 0.027 nan 4.420 nan 0.000 0.276 219 P C -0.417 176.840 177.300 -0.073 0.000 1.230 219 P CA -0.082 62.974 63.100 -0.074 0.000 0.776 219 P CB 0.569 32.247 31.700 -0.035 0.000 0.888 220 L N 2.843 124.040 121.223 -0.044 0.000 2.506 220 L HA 0.027 4.367 4.340 -0.002 0.000 0.281 220 L C 1.049 177.912 176.870 -0.011 0.000 1.228 220 L CA 0.540 55.367 54.840 -0.023 0.000 0.850 220 L CB -0.200 41.857 42.059 -0.004 0.000 1.110 220 L HN 0.333 nan 8.230 nan 0.000 0.496 221 Q N 1.754 121.554 119.800 -0.001 0.000 2.312 221 Q HA 0.259 4.598 4.340 -0.002 0.000 0.263 221 Q C -0.732 175.279 176.000 0.018 0.000 0.995 221 Q CA -0.816 54.992 55.803 0.007 0.000 0.853 221 Q CB 2.297 31.039 28.738 0.007 0.000 1.300 221 Q HN 0.436 nan 8.270 nan 0.000 0.448 222 E N 0.270 120.480 120.200 0.017 0.000 2.529 222 E HA 0.040 4.389 4.350 -0.002 0.000 0.259 222 E C 0.714 177.325 176.600 0.019 0.000 0.966 222 E CA 1.652 58.064 56.400 0.021 0.000 0.937 222 E CB 0.016 29.724 29.700 0.015 0.000 0.923 222 E HN 0.793 nan 8.360 nan 0.000 0.468 223 G N 3.753 112.566 108.800 0.022 0.000 2.234 223 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.235 223 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.235 223 G C -0.125 174.793 174.900 0.030 0.000 0.997 223 G CA 0.050 45.157 45.100 0.011 0.000 0.623 223 G HN 0.644 nan 8.290 nan 0.000 0.514 224 D N 1.124 121.551 120.400 0.044 0.000 2.378 224 D HA 0.479 5.118 4.640 -0.002 0.000 0.238 224 D C 1.237 177.595 176.300 0.097 0.000 1.180 224 D CA 0.636 54.668 54.000 0.054 0.000 0.895 224 D CB 0.847 41.673 40.800 0.044 0.000 1.192 224 D HN 0.832 nan 8.370 nan 0.000 0.438 225 I N -1.885 118.736 120.570 0.085 0.000 2.562 225 I HA 0.658 4.827 4.170 -0.002 0.000 0.301 225 I C -0.740 175.399 176.117 0.037 0.000 1.003 225 I CA -0.966 60.397 61.300 0.104 0.000 1.127 225 I CB 2.054 40.109 38.000 0.092 0.000 1.304 225 I HN 0.032 nan 8.210 nan 0.000 0.446 226 V N 5.386 125.318 119.914 0.031 0.000 2.733 226 V HA 0.413 4.532 4.120 -0.002 0.000 0.306 226 V C -1.246 174.806 176.094 -0.070 0.000 1.084 226 V CA -0.424 61.881 62.300 0.009 0.000 0.905 226 V CB 1.894 33.760 31.823 0.073 0.000 1.010 226 V HN 0.973 nan 8.190 nan 0.000 0.424 227 N N 4.911 123.520 118.700 -0.151 0.000 2.456 227 N HA 0.529 5.268 4.740 -0.002 0.000 0.288 227 N C -1.268 174.177 175.510 -0.108 0.000 1.059 227 N CA -0.176 52.714 53.050 -0.266 0.000 0.946 227 N CB 1.974 40.278 38.487 -0.305 0.000 1.150 227 N HN 0.507 nan 8.380 nan 0.000 0.479 228 V N 2.758 122.622 119.914 -0.084 0.000 2.409 228 V HA 0.241 4.360 4.120 -0.002 0.000 0.291 228 V C -0.381 175.705 176.094 -0.012 0.000 1.020 228 V CA -0.843 61.483 62.300 0.043 0.000 0.848 228 V CB 1.457 33.407 31.823 0.211 0.000 0.990 228 V HN 0.619 nan 8.190 nan 0.000 0.430 229 D N 4.628 125.029 120.400 0.001 0.000 2.381 229 D HA 0.466 5.106 4.640 -0.002 0.000 0.235 229 D C -0.874 175.454 176.300 0.047 0.000 1.068 229 D CA -0.331 53.676 54.000 0.010 0.000 0.832 229 D CB 1.254 42.057 40.800 0.005 0.000 1.101 229 D HN 0.204 nan 8.370 nan 0.000 0.515 230 I N 2.833 123.439 120.570 0.060 0.000 2.404 230 I HA 0.392 4.562 4.170 -0.002 0.000 0.293 230 I C 0.103 176.257 176.117 0.062 0.000 0.992 230 I CA -0.449 60.888 61.300 0.062 0.000 1.149 230 I CB 1.579 39.619 38.000 0.067 0.000 1.315 230 I HN 0.291 nan 8.210 nan 0.000 0.446 231 T N 6.568 121.136 114.554 0.023 0.000 2.971 231 T HA 0.645 4.994 4.350 -0.002 0.000 0.304 231 T C -0.592 174.088 174.700 -0.034 0.000 1.038 231 T CA -0.446 61.629 62.100 -0.043 0.000 1.007 231 T CB 2.113 70.833 68.868 -0.246 0.000 1.055 231 T HN 0.103 nan 8.240 nan 0.000 0.451 232 L N 2.505 123.737 121.223 0.015 0.000 2.333 232 L HA 0.653 4.992 4.340 -0.002 0.000 0.269 232 L C -1.014 175.917 176.870 0.101 0.000 1.010 232 L CA -0.934 53.941 54.840 0.057 0.000 0.818 232 L CB 1.259 43.342 42.059 0.040 0.000 1.306 232 L HN 0.692 nan 8.230 nan 0.000 0.430 233 Y N 2.132 122.401 120.300 -0.052 0.000 2.331 233 Y HA 0.734 5.282 4.550 -0.002 0.000 0.334 233 Y C -0.716 175.127 175.900 -0.095 0.000 0.960 233 Y CA -0.803 57.173 58.100 -0.207 0.000 1.130 233 Y CB 1.312 39.585 38.460 -0.312 0.000 1.164 233 Y HN 0.626 nan 8.280 nan 0.000 0.458 234 R N 4.530 124.751 120.500 -0.465 0.000 2.533 234 R HA 0.336 4.675 4.340 -0.002 0.000 0.288 234 R C -0.640 175.433 176.300 -0.379 0.000 1.039 234 R CA -0.411 55.502 56.100 -0.311 0.000 0.909 234 R CB 0.719 30.953 30.300 -0.110 0.000 1.195 234 R HN 0.750 nan 8.270 nan 0.000 0.438 235 N N 2.936 121.434 118.700 -0.337 0.000 2.721 235 N HA -0.199 4.540 4.740 -0.002 0.000 0.249 235 N C 0.456 175.777 175.510 -0.314 0.000 1.072 235 N CA 2.295 55.230 53.050 -0.192 0.000 0.710 235 N CB -1.100 37.386 38.487 -0.000 0.000 0.993 235 N HN 1.199 nan 8.380 nan 0.000 0.547 236 G N -2.841 105.507 108.800 -0.754 0.000 2.175 236 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.244 236 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.244 236 G C -0.265 174.161 174.900 -0.789 0.000 0.982 236 G CA 0.456 45.122 45.100 -0.723 0.000 0.641 236 G HN 0.497 nan 8.290 nan 0.000 0.527 237 Y N 0.887 120.916 120.300 -0.452 0.000 2.446 237 Y HA 0.705 5.255 4.550 0.000 0.000 0.345 237 Y C 0.598 176.389 175.900 -0.181 0.000 0.984 237 Y CA -1.051 56.962 58.100 -0.145 0.000 1.058 237 Y CB 1.399 39.818 38.460 -0.069 0.000 1.220 237 Y HN 0.181 nan 8.280 nan 0.000 0.455 238 H N 0.882 120.103 119.070 0.253 0.000 2.472 238 H HA 0.664 5.218 4.556 -0.002 0.000 0.338 238 H C -0.312 175.074 175.328 0.097 0.000 1.133 238 H CA -0.864 55.266 56.048 0.137 0.000 1.216 238 H CB 2.114 31.889 29.762 0.022 0.000 1.497 238 H HN 0.888 nan 8.280 nan 0.000 0.500 239 G N 1.310 110.207 108.800 0.161 0.000 2.643 239 G HA2 0.299 4.258 3.960 -0.002 0.000 0.305 239 G HA3 0.299 4.258 3.960 -0.002 0.000 0.305 239 G C -1.395 173.561 174.900 0.093 0.000 1.387 239 G CA -0.418 44.751 45.100 0.115 0.000 0.982 239 G HN 0.520 nan 8.290 nan 0.000 0.501 240 D N 1.179 121.645 120.400 0.111 0.000 2.787 240 D HA 0.672 5.311 4.640 -0.002 0.000 0.246 240 D C -0.268 176.104 176.300 0.119 0.000 1.150 240 D CA -0.334 53.745 54.000 0.133 0.000 0.864 240 D CB 1.794 42.728 40.800 0.224 0.000 1.481 240 D HN 0.602 nan 8.370 nan 0.000 0.509 241 L N 0.926 122.210 121.223 0.103 0.000 2.671 241 L HA 0.801 5.140 4.340 -0.002 0.000 0.259 241 L C -1.773 175.116 176.870 0.032 0.000 1.021 241 L CA -1.079 53.801 54.840 0.067 0.000 0.871 241 L CB 2.126 44.237 42.059 0.087 0.000 1.472 241 L HN 0.420 nan 8.230 nan 0.000 0.410 242 N N -1.418 117.262 118.700 -0.034 0.000 2.710 242 N HA 0.634 5.373 4.740 -0.002 0.000 0.257 242 N C -1.961 173.423 175.510 -0.209 0.000 1.327 242 N CA -0.738 52.251 53.050 -0.103 0.000 0.861 242 N CB 2.266 40.681 38.487 -0.119 0.000 1.532 242 N HN 0.870 nan 8.380 nan 0.000 0.499 243 E N -0.349 119.603 120.200 -0.414 0.000 2.383 243 E HA 0.471 4.820 4.350 -0.002 0.000 0.275 243 E C -1.150 174.694 176.600 -1.260 0.000 0.918 243 E CA -0.994 54.938 56.400 -0.781 0.000 0.764 243 E CB 2.224 31.677 29.700 -0.412 0.000 1.252 243 E HN 0.605 nan 8.360 nan 0.000 0.449 244 T N 1.878 115.493 114.554 -1.565 0.000 2.837 244 T HA 0.506 4.855 4.350 -0.002 0.000 0.285 244 T C -0.811 173.361 174.700 -0.879 0.000 0.984 244 T CA -0.329 61.119 62.100 -1.087 0.000 1.049 244 T CB 0.163 68.502 68.868 -0.882 0.000 0.947 244 T HN 0.159 nan 8.240 nan 0.000 0.472 245 F N 1.341 121.156 119.950 -0.226 0.000 2.561 245 F HA 0.650 5.175 4.527 -0.002 0.000 0.321 245 F C -0.346 175.411 175.800 -0.071 0.000 1.065 245 F CA -1.802 56.103 58.000 -0.158 0.000 0.934 245 F CB 0.946 39.904 39.000 -0.069 0.000 1.215 245 F HN 0.377 nan 8.300 nan 0.000 0.471 246 F N 1.070 121.175 119.950 0.257 0.000 2.394 246 F HA 0.516 5.042 4.527 -0.001 0.000 0.340 246 F C 0.069 175.939 175.800 0.117 0.000 1.105 246 F CA -1.524 56.566 58.000 0.150 0.000 1.124 246 F CB 0.880 39.971 39.000 0.150 0.000 1.145 246 F HN -0.042 nan 8.300 nan 0.000 0.505 247 V N 3.579 123.651 119.914 0.263 0.000 2.304 247 V HA 0.602 4.721 4.120 -0.002 0.000 0.269 247 V C 0.660 176.819 176.094 0.108 0.000 1.036 247 V CA -0.114 62.272 62.300 0.143 0.000 0.840 247 V CB 0.140 32.018 31.823 0.091 0.000 1.036 247 V HN 1.116 nan 8.190 nan 0.000 0.466 248 G N 5.229 114.088 108.800 0.100 0.000 2.552 248 G HA2 -0.188 3.772 3.960 -0.002 0.000 0.265 248 G HA3 -0.188 3.772 3.960 -0.002 0.000 0.265 248 G C -0.193 174.741 174.900 0.057 0.000 1.234 248 G CA -0.347 44.792 45.100 0.065 0.000 0.944 248 G HN 0.617 nan 8.290 nan 0.000 0.568 249 E N 0.527 120.736 120.200 0.014 0.000 2.313 249 E HA 0.481 4.830 4.350 -0.002 0.000 0.276 249 E C 0.833 177.393 176.600 -0.066 0.000 1.031 249 E CA 0.215 56.598 56.400 -0.029 0.000 0.857 249 E CB 1.381 31.068 29.700 -0.021 0.000 1.040 249 E HN 1.367 nan 8.360 nan 0.000 0.408 250 V N -0.881 118.936 119.914 -0.161 0.000 3.113 250 V HA 0.539 4.658 4.120 -0.002 0.000 0.316 250 V C -0.166 175.831 176.094 -0.163 0.000 1.125 250 V CA -1.201 60.987 62.300 -0.186 0.000 1.026 250 V CB 1.943 33.560 31.823 -0.343 0.000 1.080 250 V HN 0.568 nan 8.190 nan 0.000 0.444 251 D N 0.169 120.505 120.400 -0.107 0.000 2.411 251 D HA 0.221 4.860 4.640 -0.002 0.000 0.251 251 D C 0.478 176.738 176.300 -0.068 0.000 1.201 251 D CA -0.221 53.739 54.000 -0.066 0.000 0.996 251 D CB 0.555 41.339 40.800 -0.027 0.000 1.101 251 D HN 0.497 nan 8.370 nan 0.000 0.504 252 D N 0.196 120.581 120.400 -0.025 0.000 2.144 252 D HA -0.044 4.595 4.640 -0.002 0.000 0.199 252 D C 2.110 178.433 176.300 0.038 0.000 0.984 252 D CA 1.645 55.645 54.000 0.002 0.000 0.834 252 D CB -0.598 40.213 40.800 0.018 0.000 0.955 252 D HN 0.679 nan 8.370 nan 0.000 0.465 253 G N 0.655 109.483 108.800 0.047 0.000 2.408 253 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 253 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 253 G C 1.712 176.659 174.900 0.079 0.000 1.150 253 G CA 1.070 46.227 45.100 0.095 0.000 0.776 253 G HN 0.386 nan 8.290 nan 0.000 0.542 254 A N 0.939 123.773 122.820 0.023 0.000 1.902 254 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 254 A C 2.439 180.067 177.584 0.073 0.000 1.181 254 A CA 1.593 53.642 52.037 0.021 0.000 0.623 254 A CB -0.394 18.590 19.000 -0.027 0.000 0.818 254 A HN 0.350 nan 8.150 nan 0.000 0.443 255 R N -0.463 120.038 120.500 0.001 0.000 2.083 255 R HA -0.164 4.175 4.340 -0.002 0.000 0.237 255 R C 2.417 178.840 176.300 0.206 0.000 1.137 255 R CA 1.772 57.941 56.100 0.116 0.000 0.951 255 R CB -0.343 29.972 30.300 0.025 0.000 0.851 255 R HN 0.615 nan 8.270 nan 0.000 0.434 256 K N 0.838 121.344 120.400 0.176 0.000 2.057 256 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 256 K C 2.132 178.879 176.600 0.245 0.000 1.049 256 K CA 1.094 57.529 56.287 0.246 0.000 0.931 256 K CB -0.126 32.546 32.500 0.286 0.000 0.714 256 K HN 0.015 nan 8.250 nan 0.000 0.440 257 L N 0.968 122.229 121.223 0.062 0.000 1.994 257 L HA -0.158 4.182 4.340 -0.002 0.000 0.208 257 L C 2.038 178.809 176.870 -0.166 0.000 1.071 257 L CA 1.537 56.152 54.840 -0.375 0.000 0.745 257 L CB -0.502 41.302 42.059 -0.426 0.000 0.892 257 L HN 0.007 nan 8.230 nan 0.000 0.431 258 V N -0.458 119.422 119.914 -0.055 0.000 2.358 258 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 258 V C 2.597 178.583 176.094 -0.180 0.000 1.047 258 V CA 1.827 64.041 62.300 -0.143 0.000 1.035 258 V CB -0.673 31.001 31.823 -0.248 0.000 0.658 258 V HN 0.616 nan 8.190 nan 0.000 0.452 259 Q N 0.411 120.209 119.800 -0.003 0.000 2.061 259 Q HA -0.204 4.136 4.340 -0.002 0.000 0.204 259 Q C 2.176 178.317 176.000 0.236 0.000 0.984 259 Q CA 2.767 58.706 55.803 0.227 0.000 0.846 259 Q CB -0.692 28.251 28.738 0.342 0.000 0.902 259 Q HN 0.611 nan 8.270 nan 0.000 0.421 260 T N -0.235 114.450 114.554 0.218 0.000 2.746 260 T HA -0.127 4.223 4.350 -0.002 0.000 0.267 260 T C 1.729 176.565 174.700 0.226 0.000 1.039 260 T CA 1.674 63.935 62.100 0.268 0.000 1.142 260 T CB -0.578 68.483 68.868 0.323 0.000 0.866 260 T HN 0.421 nan 8.240 nan 0.000 0.444 261 T N 0.984 115.617 114.554 0.132 0.000 2.708 261 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 261 T C 1.623 176.398 174.700 0.125 0.000 1.037 261 T CA 1.213 63.397 62.100 0.141 0.000 1.146 261 T CB -0.511 68.452 68.868 0.158 0.000 0.865 261 T HN 0.449 nan 8.240 nan 0.000 0.435 262 Y N 2.035 122.243 120.300 -0.153 0.000 2.181 262 Y HA -0.144 4.405 4.550 -0.002 0.000 0.288 262 Y C 2.281 178.089 175.900 -0.153 0.000 1.146 262 Y CA 1.418 59.221 58.100 -0.494 0.000 1.164 262 Y CB -0.326 37.697 38.460 -0.728 0.000 0.982 262 Y HN 0.306 nan 8.280 nan 0.000 0.515 263 E N -1.035 119.134 120.200 -0.052 0.000 2.110 263 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 263 E C 2.349 178.863 176.600 -0.143 0.000 0.988 263 E CA 1.435 57.770 56.400 -0.108 0.000 0.804 263 E CB -0.438 29.310 29.700 0.080 0.000 0.745 263 E HN 0.475 nan 8.360 nan 0.000 0.458 264 C N 0.619 119.943 119.300 0.039 0.000 2.413 264 C HA -0.154 4.305 4.460 -0.002 0.000 0.276 264 C C 2.618 177.584 174.990 -0.040 0.000 1.236 264 C CA 0.464 59.512 59.018 0.050 0.000 1.735 264 C CB -0.899 26.919 27.740 0.131 0.000 2.031 264 C HN 0.444 nan 8.230 nan 0.000 0.474 265 L N 0.581 121.749 121.223 -0.091 0.000 1.989 265 L HA -0.157 4.182 4.340 -0.002 0.000 0.211 265 L C 2.377 179.164 176.870 -0.137 0.000 1.071 265 L CA 2.213 56.996 54.840 -0.093 0.000 0.749 265 L CB -0.669 41.326 42.059 -0.107 0.000 0.890 265 L HN 0.217 nan 8.230 nan 0.000 0.431 266 M N -1.163 118.259 119.600 -0.298 0.000 2.254 266 M HA -0.148 4.331 4.480 -0.002 0.000 0.265 266 M C 2.241 178.450 176.300 -0.152 0.000 1.066 266 M CA 1.357 56.505 55.300 -0.254 0.000 1.123 266 M CB -1.098 31.275 32.600 -0.378 0.000 1.388 266 M HN 0.446 nan 8.290 nan 0.000 0.425 267 Q N 0.020 119.729 119.800 -0.152 0.000 2.096 267 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 267 Q C 2.251 178.221 176.000 -0.050 0.000 0.982 267 Q CA 1.792 57.530 55.803 -0.108 0.000 0.850 267 Q CB -0.298 28.356 28.738 -0.141 0.000 0.901 267 Q HN 0.572 nan 8.270 nan 0.000 0.422 268 A N 1.047 123.855 122.820 -0.021 0.000 1.877 268 A HA -0.181 4.139 4.320 -0.002 0.000 0.216 268 A C 2.051 179.655 177.584 0.032 0.000 1.186 268 A CA 1.185 53.240 52.037 0.030 0.000 0.620 268 A CB -0.681 18.366 19.000 0.079 0.000 0.822 268 A HN 0.302 nan 8.150 nan 0.000 0.443 269 I N 0.075 120.649 120.570 0.008 0.000 2.208 269 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 269 I C 1.574 177.682 176.117 -0.015 0.000 1.097 269 I CA 1.560 62.859 61.300 -0.003 0.000 1.363 269 I CB -0.501 37.478 38.000 -0.035 0.000 1.051 269 I HN 0.240 nan 8.210 nan 0.000 0.413 270 D N 0.899 121.279 120.400 -0.034 0.000 2.309 270 D HA -0.101 4.538 4.640 -0.002 0.000 0.212 270 D C 1.970 178.258 176.300 -0.021 0.000 0.968 270 D CA 1.178 55.157 54.000 -0.035 0.000 0.882 270 D CB 0.010 40.782 40.800 -0.047 0.000 0.918 270 D HN 0.385 nan 8.370 nan 0.000 0.503 271 A N 0.018 122.832 122.820 -0.010 0.000 2.238 271 A HA 0.121 4.440 4.320 -0.002 0.000 0.210 271 A C 0.971 178.554 177.584 -0.001 0.000 1.179 271 A CA -0.117 51.915 52.037 -0.008 0.000 0.827 271 A CB 0.359 19.356 19.000 -0.006 0.000 0.856 271 A HN 0.017 nan 8.150 nan 0.000 0.488 272 V N 2.232 122.161 119.914 0.024 0.000 2.470 272 V HA 0.356 4.475 4.120 -0.002 0.000 0.276 272 V C 0.157 176.262 176.094 0.018 0.000 1.040 272 V CA 0.349 62.681 62.300 0.054 0.000 1.008 272 V CB 0.016 31.919 31.823 0.132 0.000 0.990 272 V HN 0.701 nan 8.190 nan 0.000 0.477 273 K N 4.454 124.851 120.400 -0.006 0.000 2.642 273 K HA 0.517 4.836 4.320 -0.002 0.000 0.290 273 K C -3.403 173.168 176.600 -0.049 0.000 1.006 273 K CA -1.994 54.281 56.287 -0.020 0.000 0.869 273 K CB 1.515 34.000 32.500 -0.025 0.000 1.499 273 K HN 0.182 nan 8.250 nan 0.000 0.403 274 P HA 0.024 nan 4.420 nan 0.000 0.264 274 P C 0.541 177.796 177.300 -0.074 0.000 1.183 274 P CA 1.878 64.933 63.100 -0.076 0.000 0.763 274 P CB 0.502 32.162 31.700 -0.067 0.000 0.807 275 G N 0.940 109.687 108.800 -0.089 0.000 2.175 275 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.244 275 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.244 275 G C 0.036 174.884 174.900 -0.088 0.000 0.982 275 G CA -0.224 44.831 45.100 -0.074 0.000 0.641 275 G HN 0.522 nan 8.290 nan 0.000 0.527 276 V N 2.223 122.062 119.914 -0.126 0.000 2.498 276 V HA 0.412 4.532 4.120 -0.002 0.000 0.279 276 V C 1.184 177.146 176.094 -0.220 0.000 1.048 276 V CA -0.626 61.587 62.300 -0.144 0.000 0.967 276 V CB 1.220 32.961 31.823 -0.136 0.000 0.988 276 V HN 0.390 nan 8.190 nan 0.000 0.473 277 R N 3.332 123.739 120.500 -0.155 0.000 2.491 277 R HA 0.141 4.480 4.340 -0.002 0.000 0.283 277 R C 0.386 176.570 176.300 -0.193 0.000 1.072 277 R CA -0.165 55.852 56.100 -0.140 0.000 1.048 277 R CB 0.395 30.658 30.300 -0.061 0.000 0.983 277 R HN 0.669 nan 8.270 nan 0.000 0.450 278 Y N 2.294 122.523 120.300 -0.119 0.000 2.256 278 Y HA -0.258 4.292 4.550 -0.001 0.000 0.288 278 Y C 2.448 178.261 175.900 -0.145 0.000 1.155 278 Y CA 1.757 59.750 58.100 -0.179 0.000 1.203 278 Y CB -0.249 38.063 38.460 -0.247 0.000 0.980 278 Y HN 0.567 nan 8.280 nan 0.000 0.530 279 R N 0.208 120.710 120.500 0.004 0.000 2.237 279 R HA -0.159 4.180 4.340 -0.002 0.000 0.219 279 R C 1.662 177.927 176.300 -0.057 0.000 1.080 279 R CA 1.544 57.614 56.100 -0.051 0.000 0.995 279 R CB -0.378 29.892 30.300 -0.051 0.000 0.875 279 R HN 0.218 nan 8.270 nan 0.000 0.462 280 E N 1.775 121.946 120.200 -0.048 0.000 2.208 280 E HA -0.052 4.297 4.350 -0.002 0.000 0.193 280 E C 1.891 178.478 176.600 -0.022 0.000 0.988 280 E CA 0.837 57.214 56.400 -0.037 0.000 0.828 280 E CB -0.166 29.508 29.700 -0.043 0.000 0.763 280 E HN 0.459 nan 8.360 nan 0.000 0.478 281 L N -0.613 120.602 121.223 -0.013 0.000 2.079 281 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 281 L C 2.420 179.308 176.870 0.031 0.000 1.081 281 L CA 1.306 56.163 54.840 0.029 0.000 0.752 281 L CB -0.726 41.382 42.059 0.082 0.000 0.896 281 L HN 0.308 nan 8.230 nan 0.000 0.433 282 G N -0.451 108.335 108.800 -0.024 0.000 2.443 282 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.219 282 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.219 282 G C 1.379 176.286 174.900 0.013 0.000 1.131 282 G CA 0.338 45.423 45.100 -0.025 0.000 0.775 282 G HN 0.309 nan 8.290 nan 0.000 0.547 283 N N 0.850 119.550 118.700 0.001 0.000 2.120 283 N HA -0.071 4.669 4.740 -0.002 0.000 0.188 283 N C 2.187 177.723 175.510 0.042 0.000 1.024 283 N CA 0.876 53.939 53.050 0.021 0.000 0.852 283 N CB -0.226 38.266 38.487 0.009 0.000 1.003 283 N HN 0.357 nan 8.380 nan 0.000 0.424 284 I N 0.871 121.465 120.570 0.040 0.000 2.202 284 I HA -0.196 3.974 4.170 -0.002 0.000 0.242 284 I C 2.068 178.234 176.117 0.082 0.000 1.091 284 I CA 0.824 62.152 61.300 0.048 0.000 1.368 284 I CB -0.184 37.833 38.000 0.029 0.000 1.058 284 I HN 0.017 nan 8.210 nan 0.000 0.410 285 I N 0.264 120.890 120.570 0.093 0.000 2.179 285 I HA -0.338 3.831 4.170 -0.002 0.000 0.242 285 I C 2.717 178.921 176.117 0.145 0.000 1.088 285 I CA 1.547 62.923 61.300 0.126 0.000 1.357 285 I CB -0.401 37.683 38.000 0.140 0.000 1.051 285 I HN 0.319 nan 8.210 nan 0.000 0.409 286 Q N 1.327 121.202 119.800 0.125 0.000 2.124 286 Q HA -0.276 4.063 4.340 -0.002 0.000 0.202 286 Q C 2.247 178.314 176.000 0.112 0.000 0.977 286 Q CA 1.734 57.609 55.803 0.121 0.000 0.850 286 Q CB -0.019 28.785 28.738 0.109 0.000 0.901 286 Q HN 0.340 nan 8.270 nan 0.000 0.429 287 K N -0.798 119.666 120.400 0.106 0.000 2.032 287 K HA -0.280 4.039 4.320 -0.002 0.000 0.209 287 K C 1.999 178.678 176.600 0.131 0.000 1.048 287 K CA 1.887 58.234 56.287 0.100 0.000 0.927 287 K CB -0.253 32.300 32.500 0.089 0.000 0.712 287 K HN 0.318 nan 8.250 nan 0.000 0.441 288 H N -0.194 118.910 119.070 0.058 0.000 2.363 288 H HA 0.090 4.645 4.556 -0.002 0.000 0.301 288 H C 1.682 177.068 175.328 0.097 0.000 1.074 288 H CA 1.727 57.814 56.048 0.066 0.000 1.354 288 H CB -0.188 29.611 29.762 0.061 0.000 1.397 288 H HN 0.345 nan 8.280 nan 0.000 0.516 289 A N 0.284 123.169 122.820 0.108 0.000 1.883 289 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 289 A C 2.341 179.959 177.584 0.057 0.000 1.186 289 A CA 2.011 54.122 52.037 0.124 0.000 0.624 289 A CB -0.845 18.268 19.000 0.189 0.000 0.822 289 A HN 0.632 nan 8.150 nan 0.000 0.444 290 Q N -0.811 119.017 119.800 0.047 0.000 2.119 290 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 290 Q C 2.055 178.023 176.000 -0.053 0.000 0.972 290 Q CA 1.357 57.168 55.803 0.014 0.000 0.847 290 Q CB -0.357 28.407 28.738 0.044 0.000 0.903 290 Q HN 0.621 nan 8.270 nan 0.000 0.433 291 A N 0.563 123.346 122.820 -0.062 0.000 2.125 291 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 291 A C 1.384 178.867 177.584 -0.167 0.000 1.156 291 A CA 1.332 53.316 52.037 -0.089 0.000 0.671 291 A CB -0.206 18.762 19.000 -0.052 0.000 0.794 291 A HN 0.426 nan 8.150 nan 0.000 0.459 292 N N -1.276 117.271 118.700 -0.256 0.000 2.204 292 N HA 0.207 4.946 4.740 -0.002 0.000 0.219 292 N C 0.823 175.881 175.510 -0.754 0.000 1.151 292 N CA 0.752 53.562 53.050 -0.400 0.000 0.867 292 N CB 0.792 39.079 38.487 -0.334 0.000 1.043 292 N HN 0.555 nan 8.380 nan 0.000 0.516 293 G N 0.856 109.373 108.800 -0.472 0.000 2.136 293 G HA2 -0.251 3.709 3.960 -0.002 0.000 0.242 293 G HA3 -0.251 3.709 3.960 -0.002 0.000 0.242 293 G C -0.301 174.379 174.900 -0.366 0.000 0.989 293 G CA -0.026 44.823 45.100 -0.419 0.000 0.682 293 G HN 0.200 nan 8.290 nan 0.000 0.522 294 F N 0.890 120.851 119.950 0.018 0.000 2.557 294 F HA 0.829 5.356 4.527 -0.001 0.000 0.336 294 F C 0.826 176.667 175.800 0.069 0.000 1.058 294 F CA -1.114 56.910 58.000 0.040 0.000 0.988 294 F CB 1.761 40.779 39.000 0.030 0.000 1.275 294 F HN 0.313 nan 8.300 nan 0.000 0.488 295 S N -0.251 115.637 115.700 0.314 0.000 2.664 295 S HA 0.881 5.350 4.470 -0.002 0.000 0.304 295 S C -1.254 173.485 174.600 0.232 0.000 1.099 295 S CA -0.743 57.616 58.200 0.265 0.000 1.003 295 S CB 1.751 65.143 63.200 0.319 0.000 1.092 295 S HN 0.346 nan 8.310 nan 0.000 0.525 296 V N 1.941 121.978 119.914 0.205 0.000 2.409 296 V HA 0.364 4.483 4.120 -0.002 0.000 0.291 296 V C -0.096 176.100 176.094 0.170 0.000 1.020 296 V CA -0.891 61.510 62.300 0.168 0.000 0.848 296 V CB 1.445 33.362 31.823 0.157 0.000 0.990 296 V HN 0.845 nan 8.190 nan 0.000 0.430 297 V N 6.285 126.328 119.914 0.215 0.000 2.694 297 V HA 0.086 4.205 4.120 -0.002 0.000 0.306 297 V C 1.372 177.584 176.094 0.198 0.000 1.054 297 V CA 0.540 62.995 62.300 0.257 0.000 1.161 297 V CB 0.516 32.487 31.823 0.248 0.000 0.916 297 V HN 0.872 nan 8.190 nan 0.000 0.490 298 R N 1.801 122.341 120.500 0.067 0.000 2.254 298 R HA 0.089 4.428 4.340 -0.002 0.000 0.193 298 R C 1.901 178.215 176.300 0.023 0.000 0.929 298 R CA 0.438 56.447 56.100 -0.153 0.000 1.038 298 R CB 0.138 29.937 30.300 -0.834 0.000 1.009 298 R HN 0.670 nan 8.270 nan 0.000 0.512 299 S N -0.213 115.509 115.700 0.036 0.000 2.528 299 S HA 0.110 4.579 4.470 -0.002 0.000 0.219 299 S C -0.474 173.859 174.600 -0.445 0.000 0.985 299 S CA 0.584 58.659 58.200 -0.208 0.000 0.914 299 S CB 0.149 63.188 63.200 -0.270 0.000 0.776 299 S HN 0.149 nan 8.310 nan 0.000 0.526 300 Y N -0.381 119.969 120.300 0.082 0.000 2.425 300 Y HA 0.524 5.073 4.550 -0.002 0.000 0.344 300 Y C -0.041 175.941 175.900 0.136 0.000 0.969 300 Y CA -1.174 56.966 58.100 0.066 0.000 1.052 300 Y CB 1.208 39.675 38.460 0.011 0.000 1.215 300 Y HN -0.035 nan 8.280 nan 0.000 0.451 301 C N 0.753 120.187 119.300 0.222 0.000 2.971 301 C HA 0.826 5.285 4.460 -0.002 0.000 0.310 301 C C 0.874 175.980 174.990 0.194 0.000 1.285 301 C CA -1.084 57.968 59.018 0.055 0.000 1.593 301 C CB 1.612 29.307 27.740 -0.074 0.000 2.076 301 C HN 1.084 nan 8.230 nan 0.000 0.472 302 G N -0.225 108.598 108.800 0.039 0.000 2.667 302 G HA2 0.530 4.489 3.960 -0.002 0.000 0.250 302 G HA3 0.530 4.489 3.960 -0.002 0.000 0.250 302 G C -0.840 174.176 174.900 0.193 0.000 1.212 302 G CA 0.144 45.366 45.100 0.203 0.000 0.874 302 G HN 1.078 nan 8.290 nan 0.000 0.561 303 H N -3.083 116.083 119.070 0.161 0.000 3.064 303 H HA 0.581 5.136 4.556 -0.001 0.000 0.352 303 H C 0.237 175.648 175.328 0.138 0.000 1.260 303 H CA -0.695 55.416 56.048 0.106 0.000 1.160 303 H CB 0.557 30.407 29.762 0.147 0.000 1.879 303 H HN 0.795 nan 8.280 nan 0.000 0.544 304 G N 0.938 109.808 108.800 0.116 0.000 2.474 304 G HA2 0.346 4.305 3.960 -0.002 0.000 0.233 304 G HA3 0.346 4.305 3.960 -0.002 0.000 0.233 304 G C -0.533 174.435 174.900 0.113 0.000 1.278 304 G CA 0.002 45.163 45.100 0.102 0.000 0.861 304 G HN 0.888 nan 8.290 nan 0.000 0.567 305 I N 1.453 122.050 120.570 0.044 0.000 2.743 305 I HA 0.553 4.722 4.170 -0.002 0.000 0.292 305 I C -0.118 176.035 176.117 0.060 0.000 1.343 305 I CA -0.770 60.552 61.300 0.037 0.000 1.038 305 I CB 1.591 39.695 38.000 0.174 0.000 1.311 305 I HN 1.018 nan 8.210 nan 0.000 0.426 306 H N 4.707 123.950 119.070 0.289 0.000 5.343 306 H HA 0.272 4.826 4.556 -0.002 0.000 0.103 306 H C -0.196 175.351 175.328 0.363 0.000 1.318 306 H CA -0.238 56.015 56.048 0.341 0.000 0.237 306 H CB -0.273 29.664 29.762 0.292 0.000 1.687 306 H HN 0.222 nan 8.280 nan 0.000 0.139 307 K N 0.955 121.672 120.400 0.528 0.000 2.283 307 K HA 0.176 4.495 4.320 -0.002 0.000 0.202 307 K C 0.056 176.875 176.600 0.366 0.000 1.048 307 K CA 0.790 57.248 56.287 0.284 0.000 0.948 307 K CB 0.099 32.707 32.500 0.179 0.000 0.742 307 K HN 0.157 nan 8.250 nan 0.000 0.458 308 L N 0.133 121.506 121.223 0.250 0.000 2.334 308 L HA 0.175 4.514 4.340 -0.002 0.000 0.272 308 L C 0.925 177.810 176.870 0.024 0.000 1.020 308 L CA -0.704 54.232 54.840 0.160 0.000 0.812 308 L CB 0.712 42.809 42.059 0.063 0.000 1.264 308 L HN -0.111 nan 8.230 nan 0.000 0.439 309 F N 1.244 120.923 119.950 -0.453 0.000 2.128 309 F HA 0.001 4.526 4.527 -0.003 0.000 0.295 309 F C 0.735 176.083 175.800 -0.753 0.000 1.100 309 F CA 0.876 58.347 58.000 -0.882 0.000 1.260 309 F CB -0.123 38.175 39.000 -1.170 0.000 1.009 309 F HN 0.424 nan 8.300 nan 0.000 0.476 310 H N -1.011 117.987 119.070 -0.121 0.000 2.658 310 H HA 0.520 5.075 4.556 -0.002 0.000 0.337 310 H C -0.292 175.007 175.328 -0.049 0.000 1.009 310 H CA -0.243 55.690 56.048 -0.192 0.000 1.231 310 H CB 1.799 31.309 29.762 -0.420 0.000 1.508 310 H HN -0.052 nan 8.280 nan 0.000 0.517 311 T N 0.887 115.489 114.554 0.080 0.000 2.648 311 T HA 0.667 5.016 4.350 -0.002 0.000 0.304 311 T C -0.889 173.821 174.700 0.016 0.000 1.312 311 T CA -0.261 61.857 62.100 0.030 0.000 1.023 311 T CB 0.555 69.417 68.868 -0.010 0.000 1.612 311 T HN 0.687 nan 8.240 nan 0.000 0.487 312 A N 2.823 125.635 122.820 -0.013 0.000 2.498 312 A HA 0.562 4.881 4.320 -0.002 0.000 0.239 312 A C -2.337 175.165 177.584 -0.137 0.000 1.068 312 A CA -0.619 51.365 52.037 -0.087 0.000 0.766 312 A CB -0.436 18.513 19.000 -0.086 0.000 1.003 312 A HN 0.570 nan 8.150 nan 0.000 0.497 313 P HA 0.212 nan 4.420 nan 0.000 0.284 313 P C -0.853 176.286 177.300 -0.267 0.000 1.258 313 P CA -0.764 62.075 63.100 -0.433 0.000 0.824 313 P CB 0.828 31.901 31.700 -1.044 0.000 1.038 314 N N 0.913 119.486 118.700 -0.211 0.000 2.488 314 N HA 0.241 4.980 4.740 -0.002 0.000 0.274 314 N C -1.007 174.388 175.510 -0.193 0.000 1.111 314 N CA -0.198 52.768 53.050 -0.139 0.000 0.974 314 N CB 0.195 38.615 38.487 -0.112 0.000 1.089 314 N HN 0.019 nan 8.380 nan 0.000 0.465 315 V N 5.673 125.490 119.914 -0.162 0.000 2.320 315 V HA 0.373 4.492 4.120 -0.002 0.000 0.268 315 V C -2.196 173.683 176.094 -0.358 0.000 1.021 315 V CA -1.538 60.650 62.300 -0.188 0.000 0.813 315 V CB 0.804 32.596 31.823 -0.053 0.000 1.054 315 V HN 0.724 nan 8.190 nan 0.000 0.444 316 P HA 0.252 nan 4.420 nan 0.000 0.272 316 P C 0.059 177.009 177.300 -0.584 0.000 1.230 316 P CA 0.039 62.803 63.100 -0.560 0.000 0.788 316 P CB 0.627 31.845 31.700 -0.805 0.000 0.949 317 H N -0.949 118.014 119.070 -0.177 0.000 2.652 317 H HA 0.155 4.710 4.556 -0.002 0.000 0.274 317 H C 0.116 175.434 175.328 -0.017 0.000 1.021 317 H CA -0.129 55.894 56.048 -0.041 0.000 1.187 317 H CB -0.216 29.588 29.762 0.070 0.000 1.505 317 H HN 0.452 nan 8.280 nan 0.000 0.530 318 Y N -0.619 119.703 120.300 0.036 0.000 2.534 318 Y HA 0.771 5.320 4.550 -0.002 0.000 0.329 318 Y C 0.088 175.970 175.900 -0.030 0.000 1.154 318 Y CA -2.099 55.987 58.100 -0.022 0.000 1.192 318 Y CB 0.693 39.078 38.460 -0.125 0.000 1.275 318 Y HN -0.071 nan 8.280 nan 0.000 0.491 319 A N 1.426 124.342 122.820 0.159 0.000 2.351 319 A HA 0.413 4.732 4.320 -0.002 0.000 0.257 319 A C 0.268 177.908 177.584 0.094 0.000 1.087 319 A CA -0.577 51.504 52.037 0.074 0.000 0.798 319 A CB -0.190 18.852 19.000 0.069 0.000 1.033 319 A HN 0.943 nan 8.150 nan 0.000 0.488 320 K N -0.598 119.822 120.400 0.033 0.000 3.096 320 K HA -0.224 4.095 4.320 -0.002 0.000 0.266 320 K C -0.161 176.464 176.600 0.042 0.000 1.043 320 K CA 1.010 57.317 56.287 0.033 0.000 0.758 320 K CB -1.798 30.729 32.500 0.044 0.000 1.260 320 K HN 1.036 nan 8.250 nan 0.000 0.481 321 N N 0.052 118.728 118.700 -0.040 0.000 2.447 321 N HA 0.237 4.976 4.740 -0.002 0.000 0.271 321 N C -0.110 175.364 175.510 -0.059 0.000 1.226 321 N CA -0.715 52.288 53.050 -0.077 0.000 0.980 321 N CB 0.644 38.870 38.487 -0.435 0.000 1.206 321 N HN 0.042 nan 8.380 nan 0.000 0.558 322 K N -0.587 119.783 120.400 -0.049 0.000 2.726 322 K HA 0.394 4.713 4.320 -0.002 0.000 0.209 322 K C -0.554 176.017 176.600 -0.050 0.000 1.082 322 K CA -0.531 55.735 56.287 -0.034 0.000 1.081 322 K CB 0.653 33.147 32.500 -0.011 0.000 0.830 322 K HN 0.634 nan 8.250 nan 0.000 0.470 323 A N 0.756 123.528 122.820 -0.079 0.000 2.531 323 A HA 0.159 4.478 4.320 -0.002 0.000 0.236 323 A C 0.212 177.772 177.584 -0.040 0.000 1.062 323 A CA -0.093 51.897 52.037 -0.079 0.000 0.760 323 A CB 0.324 19.267 19.000 -0.094 0.000 0.995 323 A HN 0.107 nan 8.150 nan 0.000 0.501 324 V N 2.213 122.098 119.914 -0.049 0.000 2.439 324 V HA 0.698 4.817 4.120 -0.002 0.000 0.282 324 V C 0.782 176.877 176.094 0.002 0.000 1.039 324 V CA 0.979 63.264 62.300 -0.024 0.000 0.913 324 V CB 0.365 32.165 31.823 -0.038 0.000 0.983 324 V HN 1.920 nan 8.190 nan 0.000 0.460 325 G N 3.546 112.392 108.800 0.077 0.000 2.428 325 G HA2 0.189 4.149 3.960 -0.002 0.000 0.681 325 G HA3 0.189 4.149 3.960 -0.002 0.000 0.681 325 G C -1.596 173.464 174.900 0.267 0.000 1.340 325 G CA -0.566 44.638 45.100 0.174 0.000 0.915 325 G HN 0.737 nan 8.290 nan 0.000 0.645 326 V N 2.011 122.065 119.914 0.234 0.000 2.588 326 V HA 0.620 4.739 4.120 -0.002 0.000 0.304 326 V C 0.837 176.986 176.094 0.093 0.000 1.042 326 V CA -0.718 61.618 62.300 0.059 0.000 0.877 326 V CB 1.826 33.665 31.823 0.026 0.000 0.996 326 V HN 0.852 nan 8.190 nan 0.000 0.425 327 M N 4.269 123.726 119.600 -0.238 0.000 2.249 327 M HA 0.315 4.794 4.480 -0.002 0.000 0.340 327 M C -0.130 176.079 176.300 -0.150 0.000 1.166 327 M CA 0.811 56.011 55.300 -0.165 0.000 1.115 327 M CB 0.245 32.642 32.600 -0.338 0.000 1.606 327 M HN 0.536 nan 8.290 nan 0.000 0.448 328 K N 0.984 121.128 120.400 -0.426 0.000 2.469 328 K HA 0.335 4.654 4.320 -0.002 0.000 0.254 328 K C -0.855 175.508 176.600 -0.394 0.000 0.939 328 K CA -0.784 55.224 56.287 -0.465 0.000 0.812 328 K CB 2.224 34.385 32.500 -0.565 0.000 1.301 328 K HN 0.628 nan 8.250 nan 0.000 0.433 329 S N 0.314 115.903 115.700 -0.185 0.000 2.544 329 S HA 0.235 4.704 4.470 -0.002 0.000 0.290 329 S C 1.087 175.641 174.600 -0.075 0.000 1.276 329 S CA 1.706 59.854 58.200 -0.087 0.000 1.075 329 S CB -0.353 62.813 63.200 -0.056 0.000 0.849 329 S HN 0.874 nan 8.310 nan 0.000 0.494 330 G N 3.589 112.394 108.800 0.009 0.000 2.195 330 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.224 330 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.224 330 G C -0.023 175.005 174.900 0.213 0.000 0.990 330 G CA 0.124 45.266 45.100 0.070 0.000 0.639 330 G HN 0.853 nan 8.290 nan 0.000 0.514 331 H N -0.261 118.904 119.070 0.159 0.000 2.652 331 H HA 0.498 5.053 4.556 -0.001 0.000 0.349 331 H C -0.320 175.195 175.328 0.311 0.000 1.099 331 H CA -0.201 55.998 56.048 0.253 0.000 1.417 331 H CB 1.732 31.702 29.762 0.346 0.000 1.457 331 H HN 0.108 nan 8.280 nan 0.000 0.568 332 V N 4.842 125.031 119.914 0.459 0.000 2.638 332 V HA 0.374 4.493 4.120 -0.002 0.000 0.306 332 V C -0.719 175.626 176.094 0.419 0.000 1.052 332 V CA -0.654 61.854 62.300 0.348 0.000 0.885 332 V CB 1.092 33.065 31.823 0.249 0.000 0.999 332 V HN 0.705 nan 8.190 nan 0.000 0.424 333 F N 1.152 121.171 119.950 0.116 0.000 2.773 333 F HA 0.820 5.346 4.527 -0.002 0.000 0.314 333 F C -0.384 175.408 175.800 -0.013 0.000 1.160 333 F CA -0.775 57.241 58.000 0.027 0.000 0.920 333 F CB 1.641 40.667 39.000 0.044 0.000 1.323 333 F HN 0.489 nan 8.300 nan 0.000 0.457 334 T N -0.095 114.409 114.554 -0.084 0.000 2.945 334 T HA 0.818 5.167 4.350 -0.002 0.000 0.286 334 T C -0.781 173.992 174.700 0.121 0.000 1.025 334 T CA -0.644 61.376 62.100 -0.134 0.000 1.039 334 T CB 1.616 70.324 68.868 -0.267 0.000 1.068 334 T HN 0.714 nan 8.240 nan 0.000 0.497 335 I N 2.159 122.802 120.570 0.122 0.000 2.436 335 I HA 0.396 4.565 4.170 -0.002 0.000 0.289 335 I C -0.008 176.240 176.117 0.218 0.000 1.010 335 I CA -0.704 60.762 61.300 0.277 0.000 1.098 335 I CB 1.911 40.056 38.000 0.243 0.000 1.266 335 I HN 0.954 nan 8.210 nan 0.000 0.434 336 E N 6.054 126.428 120.200 0.289 0.000 4.090 336 E HA 0.280 4.629 4.350 -0.002 0.000 0.235 336 E C -2.903 173.447 176.600 -0.418 0.000 1.187 336 E CA -1.545 54.865 56.400 0.017 0.000 1.308 336 E CB 0.648 30.434 29.700 0.144 0.000 1.222 336 E HN 0.201 nan 8.360 nan 0.000 0.414 337 P HA 0.038 nan 4.420 nan 0.000 0.268 337 P C -0.495 176.623 177.300 -0.302 0.000 1.204 337 P CA 0.106 62.751 63.100 -0.759 0.000 0.768 337 P CB 0.786 32.297 31.700 -0.315 0.000 0.842 338 M N 3.955 123.434 119.600 -0.201 0.000 2.167 338 M HA 0.401 4.880 4.480 -0.002 0.000 0.333 338 M C -0.249 176.042 176.300 -0.016 0.000 1.030 338 M CA -0.456 54.793 55.300 -0.085 0.000 0.963 338 M CB 1.293 33.865 32.600 -0.046 0.000 1.589 338 M HN 0.133 nan 8.290 nan 0.000 0.431 339 I N 2.119 122.667 120.570 -0.037 0.000 2.569 339 I HA 0.527 4.696 4.170 -0.002 0.000 0.296 339 I C -0.688 175.389 176.117 -0.067 0.000 1.028 339 I CA -0.694 60.597 61.300 -0.015 0.000 1.082 339 I CB 1.826 39.803 38.000 -0.038 0.000 1.264 339 I HN 0.701 nan 8.210 nan 0.000 0.429 340 C N 3.767 123.068 119.300 0.001 0.000 2.634 340 C HA 0.338 4.797 4.460 -0.002 0.000 0.313 340 C C 1.775 176.799 174.990 0.057 0.000 1.198 340 C CA -0.608 58.412 59.018 0.004 0.000 1.605 340 C CB 1.950 29.740 27.740 0.085 0.000 2.196 340 C HN 0.855 nan 8.230 nan 0.000 0.486 341 E N 0.755 120.977 120.200 0.036 0.000 2.106 341 E HA -0.028 4.321 4.350 -0.002 0.000 0.192 341 E C 1.413 178.146 176.600 0.222 0.000 0.984 341 E CA 1.358 57.879 56.400 0.201 0.000 0.806 341 E CB 0.211 29.981 29.700 0.117 0.000 0.750 341 E HN 0.895 nan 8.360 nan 0.000 0.458 342 G N -0.026 108.853 108.800 0.132 0.000 3.271 342 G HA2 0.427 4.386 3.960 -0.002 0.000 0.174 342 G HA3 0.427 4.386 3.960 -0.002 0.000 0.174 342 G C 0.201 175.158 174.900 0.094 0.000 1.385 342 G CA -0.026 45.132 45.100 0.096 0.000 0.979 342 G HN 0.265 nan 8.290 nan 0.000 0.610 343 G N -1.156 107.662 108.800 0.031 0.000 2.562 343 G HA2 0.385 4.344 3.960 -0.002 0.000 0.275 343 G HA3 0.385 4.344 3.960 -0.002 0.000 0.275 343 G C 0.721 175.632 174.900 0.018 0.000 1.196 343 G CA 0.035 45.126 45.100 -0.016 0.000 0.908 343 G HN 0.673 nan 8.290 nan 0.000 0.524 344 W N -0.830 120.490 121.300 0.034 0.000 3.003 344 W HA 0.208 4.866 4.660 -0.002 0.000 0.257 344 W C -0.160 176.375 176.519 0.026 0.000 1.308 344 W CA -0.502 56.862 57.345 0.032 0.000 1.529 344 W CB -0.327 29.145 29.460 0.020 0.000 1.115 344 W HN 0.265 nan 8.180 nan 0.000 0.659 345 Q N 2.996 122.536 119.800 -0.434 0.000 2.364 345 Q HA 0.040 4.379 4.340 -0.002 0.000 0.267 345 Q C 0.210 176.178 176.000 -0.052 0.000 0.999 345 Q CA 0.862 56.414 55.803 -0.419 0.000 0.886 345 Q CB 0.758 29.151 28.738 -0.574 0.000 1.243 345 Q HN 0.155 nan 8.270 nan 0.000 0.415 346 D N 0.684 121.116 120.400 0.053 0.000 2.350 346 D HA 0.449 5.088 4.640 -0.002 0.000 0.238 346 D C -0.622 175.736 176.300 0.097 0.000 0.989 346 D CA -0.746 53.321 54.000 0.111 0.000 0.921 346 D CB 1.875 42.806 40.800 0.218 0.000 1.297 346 D HN 0.661 nan 8.370 nan 0.000 0.490 347 E N -0.607 119.668 120.200 0.124 0.000 2.449 347 E HA 0.525 4.874 4.350 -0.002 0.000 0.278 347 E C -1.349 175.351 176.600 0.167 0.000 0.992 347 E CA -0.925 55.561 56.400 0.144 0.000 0.807 347 E CB 1.663 31.462 29.700 0.165 0.000 1.350 347 E HN 0.304 nan 8.360 nan 0.000 0.462 348 T N 0.922 115.573 114.554 0.162 0.000 2.823 348 T HA 0.282 4.631 4.350 -0.002 0.000 0.279 348 T C -0.732 174.061 174.700 0.155 0.000 0.998 348 T CA -0.667 61.515 62.100 0.138 0.000 0.994 348 T CB 0.370 69.293 68.868 0.093 0.000 0.960 348 T HN 0.299 nan 8.240 nan 0.000 0.448 349 W N 2.645 123.884 121.300 -0.102 0.000 2.042 349 W HA 0.246 4.904 4.660 -0.002 0.000 0.358 349 W C -1.644 174.669 176.519 -0.344 0.000 1.325 349 W CA -1.770 55.349 57.345 -0.378 0.000 1.311 349 W CB -0.704 28.687 29.460 -0.115 0.000 1.210 349 W HN 0.538 nan 8.180 nan 0.000 0.620 350 P HA -0.190 nan 4.420 nan 0.000 0.221 350 P C 0.960 178.277 177.300 0.028 0.000 1.145 350 P CA 1.956 64.967 63.100 -0.149 0.000 0.795 350 P CB 0.067 31.655 31.700 -0.186 0.000 0.775 351 D N -1.384 119.118 120.400 0.169 0.000 2.351 351 D HA -0.045 4.594 4.640 -0.002 0.000 0.216 351 D C 1.522 177.948 176.300 0.211 0.000 0.968 351 D CA 1.145 55.287 54.000 0.236 0.000 0.899 351 D CB -1.195 39.839 40.800 0.390 0.000 0.907 351 D HN 0.217 nan 8.370 nan 0.000 0.514 352 G N -1.281 107.583 108.800 0.107 0.000 2.179 352 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.260 352 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.260 352 G C 0.567 175.338 174.900 -0.216 0.000 0.977 352 G CA 0.410 45.468 45.100 -0.071 0.000 0.641 352 G HN 0.423 nan 8.290 nan 0.000 0.533 353 W N -0.476 120.921 121.300 0.163 0.000 4.168 353 W HA 0.320 4.978 4.660 -0.003 0.000 0.211 353 W C 1.151 177.763 176.519 0.155 0.000 1.002 353 W CA 0.617 58.084 57.345 0.203 0.000 1.903 353 W CB 0.029 29.668 29.460 0.299 0.000 0.828 353 W HN 0.129 nan 8.180 nan 0.000 0.876 354 T N 2.585 117.329 114.554 0.318 0.000 2.784 354 T HA 0.401 4.750 4.350 -0.002 0.000 0.291 354 T C 0.055 174.654 174.700 -0.168 0.000 0.942 354 T CA 0.076 62.154 62.100 -0.036 0.000 1.161 354 T CB 0.333 68.943 68.868 -0.430 0.000 0.885 354 T HN 0.092 nan 8.240 nan 0.000 0.534 355 A N 3.938 126.665 122.820 -0.155 0.000 2.274 355 A HA 0.691 5.010 4.320 -0.002 0.000 0.309 355 A C 0.225 177.698 177.584 -0.185 0.000 1.226 355 A CA -0.733 51.236 52.037 -0.113 0.000 0.853 355 A CB 0.399 19.291 19.000 -0.180 0.000 1.146 355 A HN 0.855 nan 8.150 nan 0.000 0.518 356 V N 0.479 120.338 119.914 -0.091 0.000 2.914 356 V HA 0.838 4.957 4.120 -0.002 0.000 0.314 356 V C 0.237 176.357 176.094 0.042 0.000 1.084 356 V CA -0.302 61.968 62.300 -0.049 0.000 0.963 356 V CB 1.170 33.005 31.823 0.020 0.000 1.025 356 V HN 1.120 nan 8.190 nan 0.000 0.432 357 T N 0.440 115.017 114.554 0.039 0.000 2.928 357 T HA 0.252 4.601 4.350 -0.002 0.000 0.305 357 T C 0.953 175.689 174.700 0.060 0.000 1.035 357 T CA -0.038 62.090 62.100 0.046 0.000 1.145 357 T CB 0.458 69.347 68.868 0.035 0.000 0.963 357 T HN 0.804 nan 8.240 nan 0.000 0.545 358 R N 1.575 122.089 120.500 0.024 0.000 2.148 358 R HA -0.048 4.291 4.340 -0.002 0.000 0.227 358 R C 1.503 177.809 176.300 0.010 0.000 1.103 358 R CA 1.424 57.535 56.100 0.017 0.000 0.983 358 R CB -0.176 30.100 30.300 -0.039 0.000 0.874 358 R HN 0.860 nan 8.270 nan 0.000 0.451 359 D N -1.051 119.349 120.400 -0.000 0.000 2.340 359 D HA 0.028 4.667 4.640 -0.002 0.000 0.220 359 D C 1.165 177.485 176.300 0.033 0.000 1.039 359 D CA 0.765 54.768 54.000 0.005 0.000 0.866 359 D CB 0.127 40.921 40.800 -0.011 0.000 0.913 359 D HN 0.211 nan 8.370 nan 0.000 0.523 360 G N 0.164 108.998 108.800 0.056 0.000 2.162 360 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.260 360 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.260 360 G C 0.268 175.202 174.900 0.058 0.000 0.976 360 G CA 0.482 45.627 45.100 0.075 0.000 0.655 360 G HN 0.493 nan 8.290 nan 0.000 0.533 361 K N -0.016 120.410 120.400 0.043 0.000 2.098 361 K HA 0.541 4.860 4.320 -0.002 0.000 0.244 361 K C 0.989 177.603 176.600 0.025 0.000 1.014 361 K CA -0.756 55.555 56.287 0.039 0.000 0.917 361 K CB 0.758 33.284 32.500 0.045 0.000 1.072 361 K HN 0.241 nan 8.250 nan 0.000 0.477 362 R N 0.315 120.822 120.500 0.012 0.000 2.615 362 R HA 0.173 4.512 4.340 -0.002 0.000 0.270 362 R C -0.053 176.219 176.300 -0.048 0.000 1.081 362 R CA -0.128 55.961 56.100 -0.017 0.000 1.154 362 R CB 1.126 31.413 30.300 -0.021 0.000 1.063 362 R HN 0.418 nan 8.270 nan 0.000 0.519 363 S N -0.326 115.331 115.700 -0.073 0.000 2.548 363 S HA 0.771 5.240 4.470 -0.002 0.000 0.286 363 S C -1.516 173.000 174.600 -0.141 0.000 1.098 363 S CA -0.538 57.601 58.200 -0.102 0.000 0.930 363 S CB 1.774 64.929 63.200 -0.074 0.000 1.070 363 S HN 0.684 nan 8.310 nan 0.000 0.480 364 A N 2.415 125.134 122.820 -0.170 0.000 2.469 364 A HA 0.875 5.194 4.320 -0.002 0.000 0.299 364 A C -1.036 176.424 177.584 -0.207 0.000 1.098 364 A CA -0.624 51.285 52.037 -0.214 0.000 0.737 364 A CB 1.898 20.776 19.000 -0.203 0.000 1.312 364 A HN 0.784 nan 8.150 nan 0.000 0.414 365 Q N 0.057 119.659 119.800 -0.331 0.000 2.377 365 Q HA 0.716 5.055 4.340 -0.002 0.000 0.279 365 Q C -2.209 173.470 176.000 -0.534 0.000 1.049 365 Q CA -0.439 55.191 55.803 -0.289 0.000 0.825 365 Q CB 1.792 30.371 28.738 -0.265 0.000 1.401 365 Q HN 0.650 nan 8.270 nan 0.000 0.404 366 F N 0.542 120.405 119.950 -0.145 0.000 2.599 366 F HA 0.541 5.067 4.527 -0.001 0.000 0.311 366 F C -0.564 175.157 175.800 -0.132 0.000 1.076 366 F CA -0.588 57.336 58.000 -0.127 0.000 0.937 366 F CB 2.478 41.461 39.000 -0.029 0.000 1.282 366 F HN 0.552 nan 8.300 nan 0.000 0.460 367 E N 1.268 121.470 120.200 0.004 0.000 2.321 367 E HA 0.371 4.720 4.350 -0.002 0.000 0.278 367 E C -1.935 174.579 176.600 -0.143 0.000 0.902 367 E CA -0.655 55.731 56.400 -0.023 0.000 0.758 367 E CB 1.545 31.253 29.700 0.013 0.000 1.213 367 E HN 0.628 nan 8.360 nan 0.000 0.426 368 H N 1.179 120.282 119.070 0.056 0.000 2.797 368 H HA 0.389 4.944 4.556 -0.002 0.000 0.372 368 H C -0.815 174.487 175.328 -0.044 0.000 1.168 368 H CA -0.616 55.443 56.048 0.018 0.000 1.163 368 H CB 2.335 32.096 29.762 -0.002 0.000 1.778 368 H HN 0.406 nan 8.280 nan 0.000 0.551 369 T N 3.665 118.282 114.554 0.105 0.000 2.767 369 T HA 0.333 4.682 4.350 -0.002 0.000 0.288 369 T C -0.026 174.614 174.700 -0.101 0.000 0.963 369 T CA -0.713 61.370 62.100 -0.027 0.000 1.019 369 T CB 0.289 69.169 68.868 0.020 0.000 0.923 369 T HN 0.086 nan 8.240 nan 0.000 0.468 370 L N 3.724 124.787 121.223 -0.266 0.000 2.346 370 L HA 0.589 4.928 4.340 -0.002 0.000 0.276 370 L C -0.393 176.346 176.870 -0.218 0.000 1.006 370 L CA -0.984 53.669 54.840 -0.312 0.000 0.817 370 L CB 1.404 43.128 42.059 -0.559 0.000 1.272 370 L HN 0.502 nan 8.230 nan 0.000 0.421 371 L N 3.403 124.573 121.223 -0.089 0.000 2.296 371 L HA 0.531 4.870 4.340 -0.002 0.000 0.286 371 L C -0.314 176.581 176.870 0.042 0.000 1.023 371 L CA -0.303 54.547 54.840 0.015 0.000 0.812 371 L CB 1.723 43.787 42.059 0.009 0.000 1.223 371 L HN 0.304 nan 8.230 nan 0.000 0.421 372 V N 4.455 124.450 119.914 0.135 0.000 2.555 372 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 372 V C 0.893 177.013 176.094 0.044 0.000 1.044 372 V CA 0.141 62.507 62.300 0.109 0.000 1.026 372 V CB 0.758 32.679 31.823 0.164 0.000 0.981 372 V HN 0.983 nan 8.190 nan 0.000 0.480 373 T N 0.213 114.776 114.554 0.014 0.000 2.876 373 T HA 0.311 4.660 4.350 -0.002 0.000 0.277 373 T C 0.639 175.329 174.700 -0.016 0.000 0.997 373 T CA -0.577 61.520 62.100 -0.004 0.000 0.966 373 T CB 1.052 69.914 68.868 -0.011 0.000 1.312 373 T HN 0.459 nan 8.240 nan 0.000 0.598 374 D N 0.586 120.974 120.400 -0.020 0.000 2.269 374 D HA 0.043 4.682 4.640 -0.002 0.000 0.208 374 D C 1.919 178.204 176.300 -0.025 0.000 0.963 374 D CA 1.714 55.699 54.000 -0.025 0.000 0.864 374 D CB -0.160 40.627 40.800 -0.022 0.000 0.936 374 D HN 0.825 nan 8.370 nan 0.000 0.505 375 T N -4.259 110.283 114.554 -0.021 0.000 3.043 375 T HA 0.524 4.873 4.350 -0.002 0.000 0.272 375 T C 0.916 175.604 174.700 -0.020 0.000 0.990 375 T CA 0.265 62.352 62.100 -0.022 0.000 0.897 375 T CB 1.380 70.236 68.868 -0.020 0.000 1.111 375 T HN 0.133 nan 8.240 nan 0.000 0.529 376 G N 0.843 109.633 108.800 -0.017 0.000 2.725 376 G HA2 0.439 4.398 3.960 -0.002 0.000 0.098 376 G HA3 0.439 4.398 3.960 -0.002 0.000 0.098 376 G C -1.336 173.560 174.900 -0.006 0.000 1.188 376 G CA 0.089 45.181 45.100 -0.014 0.000 1.237 376 G HN 1.114 nan 8.290 nan 0.000 0.596 377 C N -0.829 118.461 119.300 -0.017 0.000 3.082 377 C HA 0.853 5.312 4.460 -0.002 0.000 0.324 377 C C -0.825 174.137 174.990 -0.047 0.000 1.210 377 C CA -0.762 58.241 59.018 -0.024 0.000 1.366 377 C CB 1.248 28.968 27.740 -0.033 0.000 1.756 377 C HN 0.954 nan 8.230 nan 0.000 0.485 378 E N 1.651 121.819 120.200 -0.052 0.000 2.133 378 E HA 0.578 4.927 4.350 -0.002 0.000 0.274 378 E C -0.830 175.711 176.600 -0.099 0.000 0.930 378 E CA -0.591 55.770 56.400 -0.066 0.000 0.770 378 E CB 0.936 30.608 29.700 -0.047 0.000 1.104 378 E HN 0.719 nan 8.360 nan 0.000 0.403 379 I N 7.142 127.632 120.570 -0.133 0.000 2.260 379 I HA 0.028 4.197 4.170 -0.002 0.000 0.297 379 I C 1.173 177.198 176.117 -0.153 0.000 1.143 379 I CA -0.102 61.073 61.300 -0.209 0.000 1.271 379 I CB 0.397 38.190 38.000 -0.345 0.000 1.461 379 I HN 0.654 nan 8.210 nan 0.000 0.530 380 L N 3.777 124.943 121.223 -0.095 0.000 2.131 380 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 380 L C 2.186 179.052 176.870 -0.006 0.000 1.092 380 L CA 1.366 56.181 54.840 -0.042 0.000 0.759 380 L CB -0.586 41.460 42.059 -0.022 0.000 0.903 380 L HN 0.705 nan 8.230 nan 0.000 0.435 381 T N -2.602 111.971 114.554 0.033 0.000 3.163 381 T HA 0.109 4.458 4.350 -0.002 0.000 0.252 381 T C 0.823 175.630 174.700 0.178 0.000 1.056 381 T CA -0.673 61.515 62.100 0.145 0.000 0.947 381 T CB -0.320 68.705 68.868 0.262 0.000 1.016 381 T HN 0.315 nan 8.240 nan 0.000 0.554 382 R N 1.170 121.668 120.500 -0.003 0.000 2.784 382 R HA 0.263 4.602 4.340 -0.002 0.000 0.266 382 R C -0.438 175.903 176.300 0.069 0.000 1.044 382 R CA -0.657 55.441 56.100 -0.004 0.000 1.151 382 R CB 0.507 30.741 30.300 -0.111 0.000 1.037 382 R HN 0.191 nan 8.270 nan 0.000 0.478 383 R N 1.715 122.263 120.500 0.080 0.000 2.491 383 R HA 0.065 4.404 4.340 -0.002 0.000 0.283 383 R C 0.795 177.102 176.300 0.011 0.000 1.072 383 R CA -0.146 55.980 56.100 0.044 0.000 1.048 383 R CB 0.489 30.796 30.300 0.012 0.000 0.983 383 R HN 0.646 nan 8.270 nan 0.000 0.450 384 L N 1.649 122.878 121.223 0.010 0.000 2.513 384 L HA -0.016 4.323 4.340 -0.002 0.000 0.222 384 L C 0.990 177.856 176.870 -0.007 0.000 1.096 384 L CA 0.561 55.399 54.840 -0.002 0.000 0.857 384 L CB -0.039 42.021 42.059 0.001 0.000 1.026 384 L HN 0.713 nan 8.230 nan 0.000 0.469 385 D N -2.690 117.706 120.400 -0.007 0.000 2.474 385 D HA 0.088 4.727 4.640 -0.002 0.000 0.213 385 D C 0.497 176.784 176.300 -0.023 0.000 1.120 385 D CA 0.112 54.106 54.000 -0.011 0.000 0.836 385 D CB 0.743 41.542 40.800 -0.002 0.000 1.019 385 D HN -0.035 nan 8.370 nan 0.000 0.507 386 S N -1.142 114.536 115.700 -0.036 0.000 2.535 386 S HA 0.578 5.047 4.470 -0.002 0.000 0.272 386 S C 0.215 174.776 174.600 -0.065 0.000 1.149 386 S CA -0.056 58.110 58.200 -0.056 0.000 0.888 386 S CB 1.518 64.668 63.200 -0.082 0.000 1.110 386 S HN 0.093 nan 8.310 nan 0.000 0.463 387 A N 3.596 126.376 122.820 -0.068 0.000 1.969 387 A HA 0.226 4.545 4.320 -0.002 0.000 0.218 387 A C 0.906 178.442 177.584 -0.081 0.000 1.169 387 A CA 0.901 52.902 52.037 -0.061 0.000 0.635 387 A CB -0.075 18.891 19.000 -0.056 0.000 0.810 387 A HN 0.722 nan 8.150 nan 0.000 0.445 388 R N -0.703 119.713 120.500 -0.139 0.000 2.854 388 R HA 0.427 4.766 4.340 -0.002 0.000 0.271 388 R C -2.915 173.211 176.300 -0.290 0.000 0.994 388 R CA -2.341 53.626 56.100 -0.222 0.000 0.945 388 R CB 1.151 31.283 30.300 -0.280 0.000 1.194 388 R HN 0.076 nan 8.270 nan 0.000 0.476 389 P HA -0.047 nan 4.420 nan 0.000 0.271 389 P C 0.139 177.259 177.300 -0.300 0.000 1.233 389 P CA -0.054 62.860 63.100 -0.310 0.000 0.789 389 P CB 0.558 31.988 31.700 -0.449 0.000 0.951 390 H N 1.054 120.159 119.070 0.057 0.000 2.387 390 H HA -0.138 4.417 4.556 -0.002 0.000 0.299 390 H C 1.810 177.172 175.328 0.056 0.000 1.099 390 H CA 1.815 57.930 56.048 0.113 0.000 1.315 390 H CB -0.554 29.413 29.762 0.341 0.000 1.380 390 H HN 0.540 nan 8.280 nan 0.000 0.513 391 F N -0.596 119.385 119.950 0.051 0.000 2.408 391 F HA -0.063 4.463 4.527 -0.002 0.000 0.300 391 F C 1.911 177.675 175.800 -0.059 0.000 1.090 391 F CA 0.519 58.421 58.000 -0.164 0.000 1.427 391 F CB -0.231 38.418 39.000 -0.586 0.000 1.070 391 F HN -0.076 nan 8.300 nan 0.000 0.549 392 M N 0.347 119.499 119.600 -0.747 0.000 2.428 392 M HA 0.249 4.728 4.480 -0.002 0.000 0.239 392 M C 0.303 176.459 176.300 -0.240 0.000 1.121 392 M CA -0.472 54.491 55.300 -0.562 0.000 1.019 392 M CB -0.770 31.366 32.600 -0.773 0.000 1.485 392 M HN 0.074 nan 8.290 nan 0.000 0.484 393 S N 0.000 115.614 115.700 -0.144 0.000 2.498 393 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 393 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 393 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517