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 3kb8_1_D DATA FIRST_RESID 0 DATA SEQUENCE AMMNQDIEKV LISEEQIQEK VLELGAIIAE DYKNTVPLAI GVLKGAMPFM DATA SEQUENCE ADLLKRTDTY LEMDFMAVSS YGHSTVSTGE VKILKDLDTS VEGRDILIVE DATA SEQUENCE DIIDSGLTLS YLVDLFKYRK AKSVKIVTLL DKPTGRKVDL KADYVGFTVP DATA SEQUENCE HEFVVGYGLD YKEQYRNLPY VGVLKPSVYS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.610 177.584 0.044 0.000 1.274 0 A CA 0.000 52.058 52.037 0.035 0.000 0.836 0 A CB 0.000 19.023 19.000 0.039 0.000 0.831 1 M N 3.811 123.444 119.600 0.055 0.000 2.578 1 M HA 0.492 4.972 4.480 -0.001 0.000 0.321 1 M C 0.624 176.987 176.300 0.104 0.000 1.182 1 M CA -1.006 54.335 55.300 0.068 0.000 0.965 1 M CB 1.611 34.249 32.600 0.062 0.000 1.694 1 M HN 0.888 nan 8.290 nan 0.000 0.461 2 M N 1.631 121.309 119.600 0.130 0.000 2.080 2 M HA -0.228 4.251 4.480 -0.001 0.000 0.260 2 M C 1.234 177.655 176.300 0.201 0.000 1.068 2 M CA 1.856 57.283 55.300 0.213 0.000 1.109 2 M CB -0.736 31.998 32.600 0.224 0.000 1.342 2 M HN 0.718 nan 8.290 nan 0.000 0.405 3 N N 0.398 119.201 118.700 0.172 0.000 2.258 3 N HA -0.221 4.518 4.740 -0.001 0.000 0.187 3 N C 1.500 177.072 175.510 0.103 0.000 1.012 3 N CA 1.076 54.223 53.050 0.162 0.000 0.870 3 N CB -0.456 38.110 38.487 0.132 0.000 0.977 3 N HN 0.502 nan 8.380 nan 0.000 0.434 4 Q N 0.169 120.023 119.800 0.091 0.000 2.437 4 Q HA -0.081 4.258 4.340 -0.001 0.000 0.210 4 Q C -0.009 176.024 176.000 0.055 0.000 0.972 4 Q CA 0.899 56.739 55.803 0.061 0.000 0.903 4 Q CB 0.228 28.998 28.738 0.054 0.000 0.967 4 Q HN 0.235 nan 8.270 nan 0.000 0.486 5 D N -0.424 120.023 120.400 0.078 0.000 2.360 5 D HA 0.087 4.726 4.640 -0.001 0.000 0.210 5 D C -0.145 176.136 176.300 -0.031 0.000 1.047 5 D CA 0.113 54.135 54.000 0.035 0.000 0.854 5 D CB 0.556 41.418 40.800 0.103 0.000 0.936 5 D HN 0.168 nan 8.370 nan 0.000 0.514 6 I N 1.495 122.071 120.570 0.009 0.000 2.325 6 I HA 0.076 4.245 4.170 -0.001 0.000 0.291 6 I C 1.626 177.746 176.117 0.005 0.000 1.019 6 I CA -0.017 61.291 61.300 0.013 0.000 1.302 6 I CB 1.498 39.561 38.000 0.105 0.000 1.401 6 I HN -0.056 nan 8.210 nan 0.000 0.485 7 E N 5.745 125.943 120.200 -0.004 0.000 2.112 7 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 7 E C 0.370 176.965 176.600 -0.009 0.000 0.979 7 E CA 0.974 57.369 56.400 -0.008 0.000 0.814 7 E CB 0.616 30.313 29.700 -0.005 0.000 0.762 7 E HN 0.545 nan 8.360 nan 0.000 0.460 8 K N -0.410 119.989 120.400 -0.001 0.000 2.569 8 K HA 0.223 4.542 4.320 -0.001 0.000 0.259 8 K C -1.801 174.784 176.600 -0.024 0.000 0.932 8 K CA -0.610 55.664 56.287 -0.021 0.000 0.833 8 K CB 2.098 34.592 32.500 -0.009 0.000 1.340 8 K HN -0.125 nan 8.250 nan 0.000 0.429 9 V N 6.517 126.377 119.914 -0.091 0.000 2.405 9 V HA 0.103 4.222 4.120 -0.001 0.000 0.264 9 V C 1.293 177.334 176.094 -0.088 0.000 1.048 9 V CA -0.105 62.118 62.300 -0.128 0.000 0.966 9 V CB 0.665 32.286 31.823 -0.337 0.000 1.015 9 V HN 0.776 nan 8.190 nan 0.000 0.477 10 L N 5.270 126.462 121.223 -0.052 0.000 2.131 10 L HA 0.245 4.584 4.340 -0.001 0.000 0.206 10 L C 0.428 177.205 176.870 -0.156 0.000 1.087 10 L CA 1.273 56.061 54.840 -0.086 0.000 0.767 10 L CB 0.084 42.095 42.059 -0.080 0.000 0.917 10 L HN 0.478 nan 8.230 nan 0.000 0.441 11 I N -0.531 119.929 120.570 -0.183 0.000 2.500 11 I HA 0.153 4.322 4.170 -0.001 0.000 0.286 11 I C 0.160 176.165 176.117 -0.188 0.000 1.063 11 I CA -0.478 60.636 61.300 -0.310 0.000 1.062 11 I CB 1.942 39.584 38.000 -0.597 0.000 1.223 11 I HN -0.034 nan 8.210 nan 0.000 0.435 12 S N 3.442 119.044 115.700 -0.163 0.000 2.600 12 S HA 0.128 4.597 4.470 -0.001 0.000 0.265 12 S C 1.053 175.614 174.600 -0.064 0.000 1.325 12 S CA -0.211 57.927 58.200 -0.103 0.000 1.002 12 S CB 1.686 64.826 63.200 -0.101 0.000 0.921 12 S HN 0.824 nan 8.310 nan 0.000 0.554 13 E N 0.578 120.780 120.200 0.002 0.000 2.077 13 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 13 E C 1.909 178.496 176.600 -0.022 0.000 0.989 13 E CA 1.489 57.884 56.400 -0.009 0.000 0.800 13 E CB -0.308 29.427 29.700 0.059 0.000 0.746 13 E HN 0.896 nan 8.360 nan 0.000 0.452 14 E N 0.184 120.380 120.200 -0.007 0.000 2.085 14 E HA -0.291 4.058 4.350 -0.001 0.000 0.194 14 E C 2.179 178.792 176.600 0.022 0.000 0.994 14 E CA 1.636 58.041 56.400 0.007 0.000 0.801 14 E CB -0.015 29.687 29.700 0.003 0.000 0.743 14 E HN 0.384 nan 8.360 nan 0.000 0.453 15 Q N 0.106 119.912 119.800 0.010 0.000 2.079 15 Q HA -0.134 4.206 4.340 -0.001 0.000 0.200 15 Q C 2.369 178.468 176.000 0.164 0.000 0.974 15 Q CA 1.548 57.395 55.803 0.074 0.000 0.840 15 Q CB -0.063 28.672 28.738 -0.005 0.000 0.898 15 Q HN 0.426 nan 8.270 nan 0.000 0.430 16 I N 0.685 121.274 120.570 0.032 0.000 2.142 16 I HA -0.335 3.834 4.170 -0.001 0.000 0.240 16 I C 2.376 178.543 176.117 0.084 0.000 1.078 16 I CA 1.384 62.710 61.300 0.042 0.000 1.343 16 I CB -0.328 37.496 38.000 -0.293 0.000 1.046 16 I HN 0.273 nan 8.210 nan 0.000 0.405 17 Q N 0.529 120.351 119.800 0.037 0.000 2.061 17 Q HA -0.265 4.074 4.340 -0.001 0.000 0.204 17 Q C 2.135 178.183 176.000 0.080 0.000 0.984 17 Q CA 1.806 57.647 55.803 0.064 0.000 0.846 17 Q CB -0.203 28.563 28.738 0.046 0.000 0.902 17 Q HN 0.557 nan 8.270 nan 0.000 0.421 18 E N 0.519 120.767 120.200 0.081 0.000 2.077 18 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 18 E C 1.944 178.588 176.600 0.073 0.000 0.989 18 E CA 1.014 57.457 56.400 0.072 0.000 0.800 18 E CB -0.010 29.732 29.700 0.070 0.000 0.746 18 E HN 0.026 nan 8.360 nan 0.000 0.452 19 K N 1.043 121.505 120.400 0.104 0.000 2.097 19 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 19 K C 1.865 178.510 176.600 0.075 0.000 1.050 19 K CA 0.855 57.162 56.287 0.033 0.000 0.938 19 K CB -0.315 32.138 32.500 -0.078 0.000 0.718 19 K HN -0.043 nan 8.250 nan 0.000 0.442 20 V N 0.985 120.990 119.914 0.151 0.000 2.515 20 V HA -0.170 3.949 4.120 -0.001 0.000 0.250 20 V C 2.173 178.314 176.094 0.077 0.000 1.058 20 V CA 1.398 63.804 62.300 0.176 0.000 1.064 20 V CB -0.447 31.509 31.823 0.223 0.000 0.675 20 V HN 0.274 nan 8.190 nan 0.000 0.461 21 L N 0.322 121.580 121.223 0.059 0.000 2.072 21 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 21 L C 2.437 179.317 176.870 0.016 0.000 1.079 21 L CA 2.175 57.033 54.840 0.029 0.000 0.752 21 L CB -0.651 41.426 42.059 0.030 0.000 0.906 21 L HN 0.452 nan 8.230 nan 0.000 0.436 22 E N -0.479 119.733 120.200 0.021 0.000 2.031 22 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 22 E C 2.234 178.838 176.600 0.007 0.000 0.994 22 E CA 1.699 58.106 56.400 0.012 0.000 0.800 22 E CB -0.269 29.435 29.700 0.005 0.000 0.752 22 E HN 0.552 nan 8.360 nan 0.000 0.447 23 L N 0.291 121.523 121.223 0.014 0.000 2.083 23 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 23 L C 2.682 179.510 176.870 -0.070 0.000 1.083 23 L CA 1.177 56.014 54.840 -0.004 0.000 0.752 23 L CB -0.686 41.404 42.059 0.052 0.000 0.899 23 L HN 0.340 nan 8.230 nan 0.000 0.433 24 G N -0.450 108.317 108.800 -0.055 0.000 2.422 24 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 24 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 24 G C 1.765 176.628 174.900 -0.062 0.000 1.146 24 G CA 0.812 45.864 45.100 -0.080 0.000 0.769 24 G HN 0.472 nan 8.290 nan 0.000 0.547 25 A N 0.715 123.515 122.820 -0.034 0.000 1.898 25 A HA 0.112 4.431 4.320 -0.001 0.000 0.216 25 A C 2.390 179.966 177.584 -0.014 0.000 1.181 25 A CA 1.130 53.155 52.037 -0.019 0.000 0.620 25 A CB -0.312 18.684 19.000 -0.007 0.000 0.819 25 A HN 0.362 nan 8.150 nan 0.000 0.442 26 I N -0.399 120.162 120.570 -0.014 0.000 2.179 26 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 26 I C 2.283 178.388 176.117 -0.020 0.000 1.088 26 I CA 1.506 62.812 61.300 0.011 0.000 1.357 26 I CB -0.345 37.688 38.000 0.056 0.000 1.051 26 I HN 0.280 nan 8.210 nan 0.000 0.409 27 I N 0.671 121.162 120.570 -0.131 0.000 2.315 27 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 27 I C 2.759 178.914 176.117 0.063 0.000 1.117 27 I CA 1.151 62.382 61.300 -0.115 0.000 1.404 27 I CB -0.417 37.423 38.000 -0.266 0.000 1.071 27 I HN 0.171 nan 8.210 nan 0.000 0.419 28 A N 0.261 123.083 122.820 0.003 0.000 1.902 28 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 28 A C 2.325 179.939 177.584 0.050 0.000 1.181 28 A CA 2.028 54.078 52.037 0.023 0.000 0.623 28 A CB -0.597 18.394 19.000 -0.014 0.000 0.818 28 A HN 0.494 nan 8.150 nan 0.000 0.443 29 E N -0.370 119.848 120.200 0.031 0.000 2.072 29 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 29 E C 1.182 177.790 176.600 0.013 0.000 0.985 29 E CA 1.194 57.609 56.400 0.024 0.000 0.801 29 E CB -0.103 29.607 29.700 0.017 0.000 0.750 29 E HN 0.503 nan 8.360 nan 0.000 0.452 30 D N -0.477 119.924 120.400 0.001 0.000 2.218 30 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 30 D C 0.450 176.585 176.300 -0.275 0.000 0.976 30 D CA 1.092 55.014 54.000 -0.130 0.000 0.853 30 D CB -0.004 40.709 40.800 -0.144 0.000 0.939 30 D HN 0.358 nan 8.370 nan 0.000 0.481 31 Y N 0.245 120.553 120.300 0.014 0.000 2.720 31 Y HA 0.154 4.703 4.550 -0.002 0.000 0.268 31 Y C 1.646 177.556 175.900 0.016 0.000 1.142 31 Y CA -0.544 57.562 58.100 0.010 0.000 1.193 31 Y CB 0.197 38.653 38.460 -0.007 0.000 1.176 31 Y HN -0.081 nan 8.280 nan 0.000 0.542 32 K N 0.016 120.486 120.400 0.117 0.000 2.152 32 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 32 K C 1.222 177.880 176.600 0.097 0.000 1.048 32 K CA 1.952 58.298 56.287 0.098 0.000 0.933 32 K CB -0.212 32.323 32.500 0.058 0.000 0.721 32 K HN 0.318 nan 8.250 nan 0.000 0.447 33 N N 1.465 120.208 118.700 0.072 0.000 2.173 33 N HA -0.095 4.644 4.740 -0.001 0.000 0.184 33 N C 0.576 176.114 175.510 0.047 0.000 1.025 33 N CA 1.519 54.597 53.050 0.048 0.000 0.852 33 N CB -0.540 37.962 38.487 0.024 0.000 0.998 33 N HN 0.367 nan 8.380 nan 0.000 0.427 34 T N -1.825 112.775 114.554 0.077 0.000 2.861 34 T HA 0.402 4.751 4.350 -0.001 0.000 0.287 34 T C -0.346 174.406 174.700 0.086 0.000 1.003 34 T CA -1.015 61.122 62.100 0.061 0.000 0.977 34 T CB 2.339 71.241 68.868 0.056 0.000 0.996 34 T HN 0.065 nan 8.240 nan 0.000 0.448 35 V N 5.720 125.657 119.914 0.039 0.000 2.409 35 V HA 0.332 4.451 4.120 -0.001 0.000 0.270 35 V C -2.100 173.979 176.094 -0.026 0.000 1.019 35 V CA -1.149 61.166 62.300 0.024 0.000 1.066 35 V CB -0.338 31.489 31.823 0.006 0.000 1.021 35 V HN 0.858 nan 8.190 nan 0.000 0.476 36 P HA 0.269 nan 4.420 nan 0.000 0.278 36 P C -0.961 176.221 177.300 -0.196 0.000 1.266 36 P CA -0.855 62.142 63.100 -0.172 0.000 0.807 36 P CB 1.435 32.874 31.700 -0.436 0.000 1.094 37 L N 0.889 121.985 121.223 -0.212 0.000 2.264 37 L HA 0.563 4.902 4.340 -0.001 0.000 0.287 37 L C -0.344 176.360 176.870 -0.276 0.000 1.039 37 L CA -0.774 53.931 54.840 -0.225 0.000 0.829 37 L CB -0.192 41.736 42.059 -0.218 0.000 1.211 37 L HN 0.415 nan 8.230 nan 0.000 0.427 38 A N 7.052 129.702 122.820 -0.284 0.000 2.302 38 A HA 0.653 4.972 4.320 -0.001 0.000 0.295 38 A C -0.357 177.027 177.584 -0.333 0.000 1.235 38 A CA -0.301 51.557 52.037 -0.297 0.000 0.876 38 A CB -0.211 18.616 19.000 -0.288 0.000 1.133 38 A HN 0.714 nan 8.150 nan 0.000 0.533 39 I N 2.424 122.824 120.570 -0.282 0.000 2.433 39 I HA 0.548 4.718 4.170 -0.001 0.000 0.292 39 I C 0.692 176.710 176.117 -0.164 0.000 1.001 39 I CA -0.470 60.663 61.300 -0.277 0.000 1.119 39 I CB 2.366 40.241 38.000 -0.209 0.000 1.289 39 I HN 0.684 nan 8.210 nan 0.000 0.438 40 G N 4.795 113.494 108.800 -0.168 0.000 2.452 40 G HA2 0.607 4.566 3.960 -0.001 0.000 0.324 40 G HA3 0.607 4.566 3.960 -0.001 0.000 0.324 40 G C -1.047 173.956 174.900 0.172 0.000 1.214 40 G CA -0.439 44.692 45.100 0.052 0.000 0.947 40 G HN 0.313 nan 8.290 nan 0.000 0.478 41 V N 3.109 123.117 119.914 0.157 0.000 2.383 41 V HA 0.218 4.337 4.120 -0.001 0.000 0.275 41 V C 0.136 176.307 176.094 0.129 0.000 1.036 41 V CA -0.860 61.528 62.300 0.148 0.000 0.889 41 V CB 0.992 32.885 31.823 0.117 0.000 0.985 41 V HN 0.510 nan 8.190 nan 0.000 0.459 42 L N 5.568 126.862 121.223 0.117 0.000 2.483 42 L HA 0.178 4.517 4.340 -0.001 0.000 0.275 42 L C 1.336 178.224 176.870 0.029 0.000 1.220 42 L CA 0.699 55.573 54.840 0.056 0.000 0.833 42 L CB 0.022 42.091 42.059 0.017 0.000 1.102 42 L HN 0.634 nan 8.230 nan 0.000 0.490 43 K N 1.338 121.743 120.400 0.008 0.000 2.335 43 K HA 0.120 4.439 4.320 -0.001 0.000 0.195 43 K C 1.798 178.401 176.600 0.005 0.000 1.058 43 K CA 0.670 56.953 56.287 -0.006 0.000 0.988 43 K CB 0.061 32.545 32.500 -0.027 0.000 0.880 43 K HN 0.859 nan 8.250 nan 0.000 0.513 44 G N 1.889 110.698 108.800 0.015 0.000 2.469 44 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.220 44 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.220 44 G C 1.568 176.488 174.900 0.034 0.000 1.136 44 G CA 1.129 46.239 45.100 0.017 0.000 0.759 44 G HN 0.333 nan 8.290 nan 0.000 0.562 45 A N 0.215 123.079 122.820 0.074 0.000 2.119 45 A HA 0.170 4.489 4.320 -0.001 0.000 0.217 45 A C 2.373 180.019 177.584 0.103 0.000 1.153 45 A CA 1.352 53.465 52.037 0.127 0.000 0.692 45 A CB -0.272 18.818 19.000 0.151 0.000 0.799 45 A HN 0.286 nan 8.150 nan 0.000 0.458 46 M N -0.106 119.526 119.600 0.054 0.000 2.082 46 M HA -0.126 4.353 4.480 -0.001 0.000 0.258 46 M C -0.253 176.026 176.300 -0.035 0.000 1.071 46 M CA 1.897 57.215 55.300 0.031 0.000 1.103 46 M CB -2.639 29.949 32.600 -0.019 0.000 1.307 46 M HN 0.129 nan 8.290 nan 0.000 0.409 47 P HA -0.165 nan 4.420 nan 0.000 0.215 47 P C 1.715 178.852 177.300 -0.273 0.000 1.157 47 P CA 1.159 64.082 63.100 -0.295 0.000 0.868 47 P CB -0.385 30.956 31.700 -0.599 0.000 0.788 48 F N -0.075 119.626 119.950 -0.413 0.000 2.134 48 F HA -0.142 4.385 4.527 0.001 0.000 0.299 48 F C 2.301 178.114 175.800 0.022 0.000 1.097 48 F CA 1.405 59.367 58.000 -0.065 0.000 1.264 48 F CB -0.970 38.074 39.000 0.072 0.000 1.001 48 F HN -0.225 nan 8.300 nan 0.000 0.479 49 M N 0.145 119.660 119.600 -0.141 0.000 2.108 49 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 49 M C 2.270 178.473 176.300 -0.161 0.000 1.066 49 M CA 2.141 57.304 55.300 -0.229 0.000 1.107 49 M CB -0.433 32.133 32.600 -0.055 0.000 1.356 49 M HN 0.215 nan 8.290 nan 0.000 0.406 50 A N 0.331 123.113 122.820 -0.063 0.000 1.877 50 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 50 A C 1.680 179.244 177.584 -0.035 0.000 1.186 50 A CA 2.228 54.247 52.037 -0.030 0.000 0.620 50 A CB -0.948 18.049 19.000 -0.004 0.000 0.822 50 A HN 0.601 nan 8.150 nan 0.000 0.443 51 D N -0.778 119.622 120.400 0.000 0.000 2.194 51 D HA -0.045 4.594 4.640 -0.001 0.000 0.204 51 D C 1.832 178.116 176.300 -0.026 0.000 0.964 51 D CA 0.874 54.905 54.000 0.051 0.000 0.846 51 D CB -0.313 40.613 40.800 0.210 0.000 0.962 51 D HN 0.344 nan 8.370 nan 0.000 0.490 52 L N 0.599 121.721 121.223 -0.167 0.000 2.005 52 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 52 L C 2.077 178.829 176.870 -0.197 0.000 1.072 52 L CA 1.448 56.127 54.840 -0.268 0.000 0.744 52 L CB -0.483 41.180 42.059 -0.661 0.000 0.895 52 L HN -0.020 nan 8.230 nan 0.000 0.433 53 L N -0.036 121.068 121.223 -0.199 0.000 2.141 53 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 53 L C 2.552 179.357 176.870 -0.108 0.000 1.094 53 L CA 1.651 56.396 54.840 -0.158 0.000 0.763 53 L CB -0.804 41.163 42.059 -0.154 0.000 0.908 53 L HN 0.452 nan 8.230 nan 0.000 0.437 54 K N -0.132 120.221 120.400 -0.079 0.000 2.365 54 K HA -0.096 4.223 4.320 -0.001 0.000 0.199 54 K C 1.509 178.079 176.600 -0.050 0.000 1.045 54 K CA 0.779 57.034 56.287 -0.053 0.000 0.962 54 K CB 0.032 32.515 32.500 -0.027 0.000 0.759 54 K HN 0.185 nan 8.250 nan 0.000 0.469 55 R N 1.144 121.612 120.500 -0.054 0.000 2.427 55 R HA 0.110 4.449 4.340 -0.001 0.000 0.262 55 R C -0.294 175.970 176.300 -0.060 0.000 0.943 55 R CA 0.193 56.268 56.100 -0.043 0.000 1.081 55 R CB 0.855 31.142 30.300 -0.022 0.000 1.166 55 R HN 0.060 nan 8.270 nan 0.000 0.534 56 T N 1.314 115.819 114.554 -0.082 0.000 2.947 56 T HA 0.068 4.417 4.350 -0.001 0.000 0.337 56 T C -0.420 174.226 174.700 -0.090 0.000 1.139 56 T CA -0.488 61.558 62.100 -0.090 0.000 0.992 56 T CB 1.330 70.125 68.868 -0.122 0.000 1.043 56 T HN -0.102 nan 8.240 nan 0.000 0.498 57 D N 3.013 123.367 120.400 -0.078 0.000 2.608 57 D HA 0.245 4.884 4.640 -0.001 0.000 0.224 57 D C -0.209 176.029 176.300 -0.104 0.000 1.123 57 D CA 0.371 54.313 54.000 -0.096 0.000 1.030 57 D CB 0.005 40.761 40.800 -0.074 0.000 1.093 57 D HN 0.409 nan 8.370 nan 0.000 0.497 58 T N 1.426 115.902 114.554 -0.129 0.000 2.886 58 T HA 0.195 4.544 4.350 -0.001 0.000 0.330 58 T C -1.153 173.475 174.700 -0.120 0.000 1.488 58 T CA -0.614 61.425 62.100 -0.101 0.000 1.054 58 T CB 0.202 69.076 68.868 0.011 0.000 1.348 58 T HN -0.009 nan 8.240 nan 0.000 0.489 59 Y N 3.695 123.978 120.300 -0.028 0.000 2.620 59 Y HA 0.450 4.999 4.550 -0.001 0.000 0.330 59 Y C 0.563 176.426 175.900 -0.062 0.000 1.186 59 Y CA 0.041 58.117 58.100 -0.040 0.000 1.467 59 Y CB 0.218 38.661 38.460 -0.028 0.000 1.262 59 Y HN 0.544 nan 8.280 nan 0.000 0.550 60 L N -0.257 120.996 121.223 0.051 0.000 2.671 60 L HA 0.724 5.063 4.340 -0.001 0.000 0.259 60 L C -1.467 175.370 176.870 -0.055 0.000 1.021 60 L CA -1.402 53.412 54.840 -0.044 0.000 0.871 60 L CB 2.167 44.150 42.059 -0.125 0.000 1.472 60 L HN 0.417 nan 8.230 nan 0.000 0.410 61 E N 1.164 121.305 120.200 -0.098 0.000 2.238 61 E HA 0.733 5.082 4.350 -0.001 0.000 0.267 61 E C -1.305 175.197 176.600 -0.164 0.000 0.887 61 E CA -0.756 55.584 56.400 -0.101 0.000 0.769 61 E CB 2.370 32.020 29.700 -0.084 0.000 1.187 61 E HN 0.594 nan 8.360 nan 0.000 0.416 62 M N 1.701 121.199 119.600 -0.170 0.000 2.478 62 M HA 0.432 4.911 4.480 -0.001 0.000 0.327 62 M C -0.650 175.437 176.300 -0.353 0.000 1.187 62 M CA -0.459 54.665 55.300 -0.293 0.000 1.022 62 M CB 1.346 33.796 32.600 -0.250 0.000 1.629 62 M HN 0.446 nan 8.290 nan 0.000 0.461 63 D N 0.593 120.622 120.400 -0.618 0.000 2.639 63 D HA 0.622 5.261 4.640 -0.001 0.000 0.271 63 D C -1.934 173.832 176.300 -0.891 0.000 1.254 63 D CA -0.186 53.503 54.000 -0.518 0.000 0.810 63 D CB 1.959 42.617 40.800 -0.236 0.000 1.351 63 D HN 0.374 nan 8.370 nan 0.000 0.427 64 F N -0.019 119.921 119.950 -0.018 0.000 2.631 64 F HA 0.562 5.088 4.527 -0.002 0.000 0.308 64 F C 0.038 175.853 175.800 0.026 0.000 1.097 64 F CA -0.727 57.274 58.000 0.003 0.000 0.952 64 F CB 1.879 40.877 39.000 -0.004 0.000 1.307 64 F HN 0.020 nan 8.300 nan 0.000 0.450 65 M N 1.743 121.487 119.600 0.240 0.000 2.644 65 M HA 0.844 5.324 4.480 -0.001 0.000 0.304 65 M C -1.065 175.317 176.300 0.137 0.000 1.215 65 M CA -0.944 54.459 55.300 0.173 0.000 0.871 65 M CB 2.577 35.284 32.600 0.177 0.000 1.740 65 M HN 0.696 nan 8.290 nan 0.000 0.464 66 A N 1.536 124.410 122.820 0.090 0.000 2.393 66 A HA 0.890 5.210 4.320 -0.001 0.000 0.306 66 A C -1.021 176.580 177.584 0.027 0.000 1.050 66 A CA -0.670 51.396 52.037 0.048 0.000 0.724 66 A CB 1.430 20.444 19.000 0.024 0.000 1.248 66 A HN 0.834 nan 8.150 nan 0.000 0.424 67 V N -0.305 119.610 119.914 0.002 0.000 3.159 67 V HA 0.995 5.114 4.120 -0.001 0.000 0.308 67 V C -0.377 175.669 176.094 -0.079 0.000 1.190 67 V CA -0.192 62.086 62.300 -0.036 0.000 1.037 67 V CB 1.621 33.434 31.823 -0.017 0.000 1.060 67 V HN 1.622 nan 8.190 nan 0.000 0.437 68 S N 0.476 116.085 115.700 -0.153 0.000 2.595 68 S HA 0.724 5.193 4.470 -0.001 0.000 0.281 68 S C -0.292 174.146 174.600 -0.270 0.000 1.117 68 S CA -0.201 57.896 58.200 -0.171 0.000 0.873 68 S CB 1.407 64.520 63.200 -0.145 0.000 1.108 68 S HN 1.740 nan 8.310 nan 0.000 0.477 69 S N -0.069 115.514 115.700 -0.195 0.000 2.572 69 S HA 0.313 4.782 4.470 -0.001 0.000 0.279 69 S C -0.607 173.880 174.600 -0.188 0.000 1.341 69 S CA -0.208 57.883 58.200 -0.181 0.000 1.043 69 S CB -0.162 62.978 63.200 -0.101 0.000 0.887 69 S HN 0.645 nan 8.310 nan 0.000 0.516 70 Y N 3.542 123.799 120.300 -0.072 0.000 2.571 70 Y HA 0.339 4.888 4.550 -0.002 0.000 0.275 70 Y C 1.558 177.424 175.900 -0.056 0.000 1.179 70 Y CA 0.160 58.224 58.100 -0.059 0.000 1.242 70 Y CB -0.135 38.285 38.460 -0.066 0.000 1.126 70 Y HN 1.077 nan 8.280 nan 0.000 0.524 71 G N 0.121 108.949 108.800 0.046 0.000 2.552 71 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.267 71 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.267 71 G C 1.087 175.945 174.900 -0.070 0.000 1.174 71 G CA 0.372 45.445 45.100 -0.046 0.000 0.955 71 G HN 0.339 nan 8.290 nan 0.000 0.546 72 H N 0.793 119.875 119.070 0.020 0.000 2.423 72 H HA 0.040 4.595 4.556 -0.002 0.000 0.297 72 H C 2.983 178.310 175.328 -0.002 0.000 1.075 72 H CA 1.914 57.965 56.048 0.006 0.000 1.342 72 H CB -0.291 29.470 29.762 -0.001 0.000 1.395 72 H HN 0.417 nan 8.280 nan 0.000 0.530 73 S N -0.081 115.683 115.700 0.107 0.000 2.442 73 S HA -0.105 4.364 4.470 -0.001 0.000 0.236 73 S C 1.958 176.565 174.600 0.011 0.000 1.007 73 S CA 1.374 59.597 58.200 0.039 0.000 0.965 73 S CB -0.094 63.100 63.200 -0.010 0.000 0.773 73 S HN 0.406 nan 8.310 nan 0.000 0.504 74 T N 1.138 115.705 114.554 0.022 0.000 2.809 74 T HA 0.078 4.427 4.350 -0.001 0.000 0.260 74 T C 0.829 175.519 174.700 -0.017 0.000 1.039 74 T CA 0.962 63.042 62.100 -0.032 0.000 1.141 74 T CB -0.107 68.735 68.868 -0.044 0.000 0.869 74 T HN 0.207 nan 8.240 nan 0.000 0.437 75 V N 2.289 122.209 119.914 0.011 0.000 2.008 75 V HA 0.450 4.569 4.120 -0.001 0.000 0.262 75 V C 0.875 177.018 176.094 0.082 0.000 1.580 75 V CA 0.364 62.688 62.300 0.039 0.000 1.515 75 V CB -0.650 31.199 31.823 0.043 0.000 1.474 75 V HN 0.504 nan 8.190 nan 0.000 0.504 76 S N 1.669 117.394 115.700 0.043 0.000 6.297 76 S HA -0.100 4.369 4.470 -0.001 0.000 0.089 76 S C 1.524 176.134 174.600 0.017 0.000 1.226 76 S CA 0.856 59.078 58.200 0.036 0.000 1.326 76 S CB 0.008 63.234 63.200 0.042 0.000 1.661 76 S HN 0.690 nan 8.310 nan 0.000 0.504 77 T N -1.448 113.105 114.554 -0.001 0.000 2.959 77 T HA 0.543 4.892 4.350 -0.001 0.000 0.254 77 T C 1.739 176.427 174.700 -0.021 0.000 1.003 77 T CA 1.127 63.225 62.100 -0.003 0.000 0.950 77 T CB 0.591 69.451 68.868 -0.013 0.000 1.090 77 T HN 1.764 nan 8.240 nan 0.000 0.503 78 G N 1.609 110.368 108.800 -0.069 0.000 2.195 78 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.246 78 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.246 78 G C -0.110 174.557 174.900 -0.388 0.000 0.984 78 G CA 0.192 45.232 45.100 -0.101 0.000 0.633 78 G HN 0.877 nan 8.290 nan 0.000 0.525 79 E N 0.698 120.527 120.200 -0.617 0.000 2.558 79 E HA 0.352 4.701 4.350 -0.001 0.000 0.255 79 E C 0.602 176.916 176.600 -0.476 0.000 0.968 79 E CA 0.459 56.204 56.400 -1.091 0.000 0.939 79 E CB 0.431 29.851 29.700 -0.466 0.000 0.921 79 E HN 0.993 nan 8.360 nan 0.000 0.477 80 V N 1.368 120.991 119.914 -0.486 0.000 3.040 80 V HA 0.456 4.575 4.120 -0.001 0.000 0.312 80 V C -0.450 175.420 176.094 -0.373 0.000 1.115 80 V CA -1.295 60.796 62.300 -0.349 0.000 0.998 80 V CB 1.660 33.359 31.823 -0.207 0.000 1.042 80 V HN 0.658 nan 8.190 nan 0.000 0.433 81 K N 2.129 122.053 120.400 -0.794 0.000 2.339 81 K HA 0.482 4.801 4.320 -0.001 0.000 0.286 81 K C -0.572 175.930 176.600 -0.163 0.000 1.050 81 K CA -0.457 55.521 56.287 -0.515 0.000 0.956 81 K CB 0.584 32.682 32.500 -0.670 0.000 0.990 81 K HN 0.740 nan 8.250 nan 0.000 0.475 82 I N 7.140 127.704 120.570 -0.010 0.000 2.379 82 I HA -0.039 4.130 4.170 -0.001 0.000 0.290 82 I C 1.044 177.171 176.117 0.016 0.000 1.063 82 I CA -0.126 61.192 61.300 0.030 0.000 1.351 82 I CB 0.693 38.741 38.000 0.080 0.000 1.410 82 I HN 0.706 nan 8.210 nan 0.000 0.505 83 L N 5.584 126.811 121.223 0.005 0.000 2.221 83 L HA 0.168 4.507 4.340 -0.001 0.000 0.202 83 L C 1.019 177.904 176.870 0.024 0.000 1.074 83 L CA 0.727 55.569 54.840 0.004 0.000 0.795 83 L CB -0.042 42.010 42.059 -0.013 0.000 0.960 83 L HN 0.505 nan 8.230 nan 0.000 0.458 84 K N 0.408 120.832 120.400 0.040 0.000 2.541 84 K HA 0.184 4.503 4.320 -0.001 0.000 0.250 84 K C -1.487 175.160 176.600 0.078 0.000 0.950 84 K CA -0.519 55.800 56.287 0.053 0.000 0.805 84 K CB 2.088 34.619 32.500 0.052 0.000 1.166 84 K HN -0.202 nan 8.250 nan 0.000 0.430 85 D N 2.775 123.223 120.400 0.079 0.000 2.423 85 D HA 0.295 4.934 4.640 -0.001 0.000 0.255 85 D C 0.127 176.481 176.300 0.090 0.000 1.174 85 D CA -0.404 53.654 54.000 0.096 0.000 1.008 85 D CB 0.892 41.744 40.800 0.087 0.000 1.101 85 D HN 0.456 nan 8.370 nan 0.000 0.516 86 L N 1.310 122.586 121.223 0.088 0.000 2.461 86 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 86 L C 1.204 178.094 176.870 0.033 0.000 1.197 86 L CA -0.283 54.585 54.840 0.046 0.000 0.836 86 L CB 0.352 42.414 42.059 0.005 0.000 1.105 86 L HN 0.342 nan 8.230 nan 0.000 0.477 87 D N -0.371 120.042 120.400 0.021 0.000 2.347 87 D HA -0.021 4.618 4.640 -0.001 0.000 0.215 87 D C 0.653 176.953 176.300 -0.000 0.000 0.976 87 D CA 0.781 54.792 54.000 0.018 0.000 0.884 87 D CB 0.285 41.098 40.800 0.022 0.000 0.915 87 D HN 0.515 nan 8.370 nan 0.000 0.526 88 T N -1.127 113.416 114.554 -0.018 0.000 2.883 88 T HA 0.384 4.733 4.350 -0.001 0.000 0.296 88 T C -0.728 173.952 174.700 -0.033 0.000 1.117 88 T CA -0.766 61.317 62.100 -0.027 0.000 1.006 88 T CB 1.335 70.177 68.868 -0.043 0.000 1.191 88 T HN -0.033 nan 8.240 nan 0.000 0.508 89 S N 1.304 116.985 115.700 -0.032 0.000 2.572 89 S HA 0.239 4.708 4.470 -0.001 0.000 0.279 89 S C 1.228 175.795 174.600 -0.055 0.000 1.341 89 S CA -0.648 57.533 58.200 -0.032 0.000 1.043 89 S CB 1.008 64.192 63.200 -0.028 0.000 0.887 89 S HN 0.489 nan 8.310 nan 0.000 0.516 90 V N 0.837 120.721 119.914 -0.050 0.000 2.725 90 V HA 0.074 4.194 4.120 -0.001 0.000 0.247 90 V C 1.313 177.370 176.094 -0.062 0.000 1.058 90 V CA 0.893 63.147 62.300 -0.077 0.000 1.080 90 V CB -0.945 30.853 31.823 -0.040 0.000 0.713 90 V HN 0.997 nan 8.190 nan 0.000 0.465 91 E N 0.526 120.694 120.200 -0.052 0.000 2.652 91 E HA 0.171 4.520 4.350 -0.001 0.000 0.255 91 E C 1.324 177.897 176.600 -0.044 0.000 0.952 91 E CA 0.908 57.276 56.400 -0.052 0.000 0.947 91 E CB 0.027 29.693 29.700 -0.057 0.000 0.912 91 E HN 0.458 nan 8.360 nan 0.000 0.489 92 G N 4.059 112.838 108.800 -0.036 0.000 2.189 92 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.267 92 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.267 92 G C 0.114 174.997 174.900 -0.028 0.000 0.975 92 G CA 0.376 45.459 45.100 -0.028 0.000 0.644 92 G HN 0.467 nan 8.290 nan 0.000 0.537 93 R N 0.837 121.312 120.500 -0.042 0.000 2.500 93 R HA 0.450 4.789 4.340 -0.001 0.000 0.277 93 R C -0.580 175.698 176.300 -0.036 0.000 1.026 93 R CA -0.766 55.304 56.100 -0.050 0.000 1.058 93 R CB 0.558 30.805 30.300 -0.089 0.000 1.078 93 R HN 0.206 nan 8.270 nan 0.000 0.509 94 D N 2.410 122.801 120.400 -0.015 0.000 2.280 94 D HA 0.239 4.878 4.640 -0.001 0.000 0.243 94 D C 0.213 176.486 176.300 -0.045 0.000 1.129 94 D CA -0.150 53.871 54.000 0.034 0.000 0.848 94 D CB 1.363 42.254 40.800 0.152 0.000 1.107 94 D HN 0.127 nan 8.370 nan 0.000 0.471 95 I N 2.691 123.228 120.570 -0.054 0.000 2.392 95 I HA 0.280 4.450 4.170 -0.001 0.000 0.295 95 I C 0.041 176.107 176.117 -0.085 0.000 0.985 95 I CA -0.798 60.411 61.300 -0.151 0.000 1.221 95 I CB 1.423 39.279 38.000 -0.239 0.000 1.366 95 I HN 0.183 nan 8.210 nan 0.000 0.467 96 L N 7.943 129.068 121.223 -0.163 0.000 2.377 96 L HA 0.538 4.877 4.340 -0.001 0.000 0.270 96 L C -0.631 176.194 176.870 -0.076 0.000 0.991 96 L CA -0.094 54.687 54.840 -0.099 0.000 0.851 96 L CB 0.953 42.856 42.059 -0.260 0.000 1.218 96 L HN 0.357 nan 8.230 nan 0.000 0.420 97 I N 5.500 126.089 120.570 0.032 0.000 2.416 97 I HA 0.292 4.461 4.170 -0.001 0.000 0.288 97 I C -0.364 175.801 176.117 0.080 0.000 1.051 97 I CA -0.592 60.749 61.300 0.068 0.000 1.375 97 I CB 1.296 39.395 38.000 0.164 0.000 1.407 97 I HN 0.260 nan 8.210 nan 0.000 0.516 98 V N 5.875 125.820 119.914 0.051 0.000 2.370 98 V HA 0.363 4.482 4.120 -0.001 0.000 0.283 98 V C -0.089 176.108 176.094 0.173 0.000 1.023 98 V CA -0.442 61.913 62.300 0.092 0.000 0.857 98 V CB 1.367 33.168 31.823 -0.037 0.000 0.985 98 V HN 0.688 nan 8.190 nan 0.000 0.443 99 E N 2.758 123.112 120.200 0.257 0.000 2.299 99 E HA 0.408 4.757 4.350 -0.001 0.000 0.265 99 E C 0.255 176.996 176.600 0.234 0.000 0.911 99 E CA -0.543 55.984 56.400 0.210 0.000 0.789 99 E CB 1.901 31.693 29.700 0.153 0.000 1.246 99 E HN 0.645 nan 8.360 nan 0.000 0.427 100 D N 2.634 123.115 120.400 0.135 0.000 2.201 100 D HA 0.072 4.711 4.640 -0.001 0.000 0.209 100 D C 0.659 176.958 176.300 -0.002 0.000 0.961 100 D CA 0.477 54.509 54.000 0.054 0.000 0.861 100 D CB 0.516 41.346 40.800 0.051 0.000 0.997 100 D HN 0.347 nan 8.370 nan 0.000 0.486 101 I N -0.505 120.077 120.570 0.020 0.000 2.827 101 I HA 0.376 4.545 4.170 -0.001 0.000 0.298 101 I C -1.715 174.415 176.117 0.021 0.000 1.235 101 I CA -1.123 60.181 61.300 0.006 0.000 1.021 101 I CB 2.457 40.449 38.000 -0.015 0.000 1.259 101 I HN -0.206 nan 8.210 nan 0.000 0.427 102 I N 6.628 127.211 120.570 0.022 0.000 2.410 102 I HA 0.344 4.513 4.170 -0.001 0.000 0.286 102 I C -0.402 175.725 176.117 0.016 0.000 1.009 102 I CA -0.305 61.012 61.300 0.028 0.000 1.111 102 I CB 1.569 39.594 38.000 0.042 0.000 1.262 102 I HN 0.602 nan 8.210 nan 0.000 0.443 103 D N 2.804 123.210 120.400 0.010 0.000 2.949 103 D HA -0.033 4.606 4.640 -0.001 0.000 0.247 103 D C 1.920 178.229 176.300 0.015 0.000 1.552 103 D CA 1.236 55.239 54.000 0.006 0.000 1.231 103 D CB 0.068 40.859 40.800 -0.015 0.000 0.990 103 D HN 0.400 nan 8.370 nan 0.000 0.270 104 S N -0.740 114.967 115.700 0.012 0.000 2.402 104 S HA 0.139 4.608 4.470 -0.001 0.000 0.229 104 S C 1.920 176.535 174.600 0.024 0.000 1.021 104 S CA 1.663 59.874 58.200 0.019 0.000 0.974 104 S CB -0.380 62.830 63.200 0.016 0.000 0.800 104 S HN 0.809 nan 8.310 nan 0.000 0.484 105 G N 1.032 109.848 108.800 0.026 0.000 2.179 105 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 105 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 105 G C 0.657 175.582 174.900 0.042 0.000 0.977 105 G CA 0.522 45.643 45.100 0.036 0.000 0.641 105 G HN 0.518 nan 8.290 nan 0.000 0.533 106 L N -0.018 121.226 121.223 0.036 0.000 1.976 106 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 106 L C 3.085 179.991 176.870 0.060 0.000 1.071 106 L CA 2.354 57.219 54.840 0.041 0.000 0.746 106 L CB -1.050 41.023 42.059 0.023 0.000 0.890 106 L HN 0.288 nan 8.230 nan 0.000 0.432 107 T N 0.042 114.622 114.554 0.044 0.000 2.788 107 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 107 T C 1.781 176.545 174.700 0.107 0.000 1.044 107 T CA 1.248 63.387 62.100 0.066 0.000 1.139 107 T CB -0.204 68.680 68.868 0.025 0.000 0.867 107 T HN 0.076 nan 8.240 nan 0.000 0.454 108 L N 1.083 122.351 121.223 0.075 0.000 2.072 108 L HA 0.075 4.414 4.340 -0.001 0.000 0.205 108 L C 2.623 179.526 176.870 0.055 0.000 1.079 108 L CA 1.652 56.533 54.840 0.068 0.000 0.752 108 L CB -1.109 40.992 42.059 0.071 0.000 0.906 108 L HN 0.201 nan 8.230 nan 0.000 0.436 109 S N -1.479 114.259 115.700 0.064 0.000 2.359 109 S HA -0.323 4.147 4.470 -0.001 0.000 0.224 109 S C 2.193 176.821 174.600 0.046 0.000 1.035 109 S CA 1.658 59.890 58.200 0.054 0.000 1.018 109 S CB -0.729 62.509 63.200 0.063 0.000 0.876 109 S HN 0.607 nan 8.310 nan 0.000 0.448 110 Y N 1.792 122.066 120.300 -0.044 0.000 2.128 110 Y HA -0.069 4.480 4.550 -0.002 0.000 0.284 110 Y C 1.954 177.766 175.900 -0.146 0.000 1.154 110 Y CA 1.914 59.973 58.100 -0.067 0.000 1.149 110 Y CB -0.469 37.962 38.460 -0.047 0.000 0.976 110 Y HN 0.284 nan 8.280 nan 0.000 0.505 111 L N -1.355 119.744 121.223 -0.206 0.000 2.056 111 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 111 L C 2.416 178.842 176.870 -0.740 0.000 1.078 111 L CA 1.011 55.517 54.840 -0.556 0.000 0.749 111 L CB -0.808 41.045 42.059 -0.343 0.000 0.901 111 L HN 0.108 nan 8.230 nan 0.000 0.433 112 V N 0.035 119.780 119.914 -0.281 0.000 2.287 112 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 112 V C 2.002 178.040 176.094 -0.093 0.000 1.053 112 V CA 2.087 64.344 62.300 -0.073 0.000 1.027 112 V CB -0.463 31.380 31.823 0.033 0.000 0.646 112 V HN 0.459 nan 8.190 nan 0.000 0.447 113 D N -0.653 119.664 120.400 -0.139 0.000 2.277 113 D HA -0.066 4.573 4.640 -0.001 0.000 0.208 113 D C 1.858 178.078 176.300 -0.134 0.000 0.962 113 D CA 0.587 54.533 54.000 -0.090 0.000 0.865 113 D CB -0.031 40.735 40.800 -0.058 0.000 0.939 113 D HN 0.362 nan 8.370 nan 0.000 0.510 114 L N 0.023 121.035 121.223 -0.352 0.000 2.056 114 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 114 L C 1.757 178.577 176.870 -0.082 0.000 1.078 114 L CA 1.545 56.190 54.840 -0.325 0.000 0.749 114 L CB -0.617 41.059 42.059 -0.637 0.000 0.901 114 L HN -0.160 nan 8.230 nan 0.000 0.433 115 F N 0.205 120.138 119.950 -0.029 0.000 2.234 115 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 115 F C 2.341 178.131 175.800 -0.018 0.000 1.087 115 F CA 1.062 59.050 58.000 -0.019 0.000 1.340 115 F CB -0.960 38.029 39.000 -0.018 0.000 1.031 115 F HN 0.102 nan 8.300 nan 0.000 0.500 116 K N -0.950 119.543 120.400 0.154 0.000 2.103 116 K HA -0.191 4.128 4.320 -0.001 0.000 0.204 116 K C 2.025 178.668 176.600 0.071 0.000 1.052 116 K CA 1.288 57.631 56.287 0.094 0.000 0.945 116 K CB -0.615 31.930 32.500 0.076 0.000 0.722 116 K HN 0.259 nan 8.250 nan 0.000 0.443 117 Y N 2.236 122.535 120.300 -0.002 0.000 2.207 117 Y HA -0.162 4.388 4.550 -0.002 0.000 0.287 117 Y C 1.417 177.327 175.900 0.015 0.000 1.156 117 Y CA 1.433 59.528 58.100 -0.009 0.000 1.182 117 Y CB -0.065 38.370 38.460 -0.042 0.000 0.979 117 Y HN -0.141 nan 8.280 nan 0.000 0.521 118 R N 1.265 121.631 120.500 -0.223 0.000 2.343 118 R HA 0.005 4.344 4.340 -0.001 0.000 0.202 118 R C 0.051 176.261 176.300 -0.151 0.000 1.023 118 R CA 0.598 56.555 56.100 -0.239 0.000 1.084 118 R CB -0.316 29.982 30.300 -0.003 0.000 0.956 118 R HN 0.269 nan 8.270 nan 0.000 0.478 119 K N -0.500 119.824 120.400 -0.125 0.000 3.125 119 K HA -0.171 4.148 4.320 -0.001 0.000 0.268 119 K C -0.444 176.137 176.600 -0.032 0.000 1.078 119 K CA 0.361 56.603 56.287 -0.074 0.000 0.775 119 K CB -1.599 30.842 32.500 -0.098 0.000 1.253 119 K HN 0.365 nan 8.250 nan 0.000 0.486 120 A N 1.142 123.963 122.820 0.002 0.000 2.462 120 A HA 0.082 4.401 4.320 -0.001 0.000 0.243 120 A C 1.376 178.965 177.584 0.008 0.000 1.076 120 A CA 0.423 52.462 52.037 0.004 0.000 0.773 120 A CB 0.574 19.596 19.000 0.036 0.000 1.010 120 A HN 0.438 nan 8.150 nan 0.000 0.493 121 K N 0.627 121.028 120.400 0.002 0.000 2.097 121 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 121 K C 0.429 177.046 176.600 0.028 0.000 1.050 121 K CA 1.570 57.864 56.287 0.011 0.000 0.938 121 K CB -0.099 32.407 32.500 0.011 0.000 0.718 121 K HN 0.947 nan 8.250 nan 0.000 0.442 122 S N -1.497 114.229 115.700 0.043 0.000 2.567 122 S HA 0.473 4.942 4.470 -0.001 0.000 0.270 122 S C -1.201 173.448 174.600 0.083 0.000 1.152 122 S CA -1.172 57.067 58.200 0.065 0.000 0.835 122 S CB 2.194 65.440 63.200 0.076 0.000 1.115 122 S HN -0.138 nan 8.310 nan 0.000 0.459 123 V N 1.724 121.698 119.914 0.101 0.000 2.577 123 V HA 0.653 4.772 4.120 -0.001 0.000 0.303 123 V C -0.525 175.652 176.094 0.138 0.000 1.042 123 V CA -0.553 61.822 62.300 0.125 0.000 0.872 123 V CB 1.632 33.554 31.823 0.166 0.000 0.998 123 V HN 0.964 nan 8.190 nan 0.000 0.423 124 K N 4.193 124.696 120.400 0.171 0.000 2.443 124 K HA 0.774 5.093 4.320 -0.001 0.000 0.251 124 K C -1.473 175.249 176.600 0.203 0.000 0.972 124 K CA -0.844 55.560 56.287 0.196 0.000 0.833 124 K CB 3.077 35.762 32.500 0.309 0.000 1.317 124 K HN 0.499 nan 8.250 nan 0.000 0.441 125 I N 1.397 122.088 120.570 0.202 0.000 2.509 125 I HA 0.342 4.511 4.170 -0.001 0.000 0.293 125 I C -0.955 175.345 176.117 0.305 0.000 1.020 125 I CA -1.198 60.227 61.300 0.209 0.000 1.088 125 I CB 2.076 40.166 38.000 0.151 0.000 1.267 125 I HN 0.184 nan 8.210 nan 0.000 0.430 126 V N 5.416 125.511 119.914 0.301 0.000 2.444 126 V HA 0.577 4.696 4.120 -0.001 0.000 0.294 126 V C -0.566 175.739 176.094 0.351 0.000 1.022 126 V CA 0.098 62.613 62.300 0.359 0.000 0.850 126 V CB 1.896 33.874 31.823 0.258 0.000 0.992 126 V HN 0.851 nan 8.190 nan 0.000 0.426 127 T N 5.486 120.215 114.554 0.291 0.000 2.863 127 T HA 0.400 4.749 4.350 -0.001 0.000 0.285 127 T C 0.500 175.197 174.700 -0.005 0.000 1.009 127 T CA -0.232 61.986 62.100 0.196 0.000 0.989 127 T CB 1.602 70.534 68.868 0.107 0.000 1.004 127 T HN 0.727 nan 8.240 nan 0.000 0.455 128 L N 5.108 126.084 121.223 -0.412 0.000 2.027 128 L HA 0.430 4.770 4.340 -0.001 0.000 0.206 128 L C -0.038 176.738 176.870 -0.157 0.000 1.074 128 L CA 1.720 56.114 54.840 -0.744 0.000 0.745 128 L CB -0.195 41.233 42.059 -1.052 0.000 0.898 128 L HN 0.591 nan 8.230 nan 0.000 0.433 129 L N -0.292 120.885 121.223 -0.077 0.000 2.354 129 L HA 0.474 4.813 4.340 -0.001 0.000 0.269 129 L C -1.279 175.600 176.870 0.015 0.000 1.005 129 L CA -0.853 53.997 54.840 0.017 0.000 0.819 129 L CB 1.715 43.774 42.059 0.000 0.000 1.311 129 L HN -0.088 nan 8.230 nan 0.000 0.423 130 D N 1.618 122.037 120.400 0.031 0.000 2.646 130 D HA 0.286 4.925 4.640 -0.001 0.000 0.245 130 D C -1.058 175.255 176.300 0.023 0.000 1.099 130 D CA -0.481 53.536 54.000 0.028 0.000 0.849 130 D CB 2.260 43.079 40.800 0.032 0.000 1.448 130 D HN 0.384 nan 8.370 nan 0.000 0.489 131 K N 4.728 125.140 120.400 0.019 0.000 2.679 131 K HA 0.335 4.654 4.320 -0.001 0.000 0.188 131 K C -2.140 174.477 176.600 0.027 0.000 1.055 131 K CA -1.668 54.632 56.287 0.021 0.000 1.006 131 K CB 1.407 33.916 32.500 0.015 0.000 1.317 131 K HN 0.124 nan 8.250 nan 0.000 0.584 132 P HA -0.136 nan 4.420 nan 0.000 0.218 132 P C 1.051 178.368 177.300 0.029 0.000 1.149 132 P CA 1.231 64.347 63.100 0.027 0.000 0.817 132 P CB 0.108 31.823 31.700 0.025 0.000 0.785 133 T N -4.306 110.268 114.554 0.034 0.000 3.098 133 T HA 0.002 4.351 4.350 -0.001 0.000 0.266 133 T C 1.872 176.596 174.700 0.039 0.000 1.145 133 T CA 1.156 63.278 62.100 0.037 0.000 1.092 133 T CB -1.247 67.648 68.868 0.045 0.000 0.908 133 T HN 0.128 nan 8.240 nan 0.000 0.526 134 G N 0.854 109.676 108.800 0.037 0.000 2.838 134 G HA2 0.101 4.060 3.960 -0.001 0.000 0.210 134 G HA3 0.101 4.060 3.960 -0.001 0.000 0.210 134 G C 0.663 175.580 174.900 0.029 0.000 1.153 134 G CA -0.698 44.423 45.100 0.035 0.000 0.778 134 G HN 0.273 nan 8.290 nan 0.000 0.539 135 R N 0.949 121.465 120.500 0.028 0.000 2.523 135 R HA 0.085 4.424 4.340 -0.001 0.000 0.281 135 R C 0.476 176.792 176.300 0.026 0.000 0.969 135 R CA 0.222 56.338 56.100 0.026 0.000 1.093 135 R CB 0.561 30.876 30.300 0.025 0.000 0.917 135 R HN 0.078 nan 8.270 nan 0.000 0.408 136 K N 1.118 121.534 120.400 0.026 0.000 2.374 136 K HA 0.155 4.474 4.320 -0.001 0.000 0.202 136 K C 0.289 176.904 176.600 0.026 0.000 1.040 136 K CA 0.134 56.436 56.287 0.025 0.000 1.085 136 K CB 0.578 33.094 32.500 0.026 0.000 0.873 136 K HN 0.498 nan 8.250 nan 0.000 0.539 137 V N -2.293 117.637 119.914 0.027 0.000 3.178 137 V HA 0.398 4.517 4.120 -0.001 0.000 0.302 137 V C -1.258 174.851 176.094 0.026 0.000 1.262 137 V CA -1.429 60.888 62.300 0.028 0.000 1.030 137 V CB 2.290 34.133 31.823 0.033 0.000 1.074 137 V HN -0.122 nan 8.190 nan 0.000 0.438 138 D N 2.097 122.512 120.400 0.024 0.000 2.352 138 D HA 0.519 5.159 4.640 -0.001 0.000 0.245 138 D C -0.895 175.420 176.300 0.025 0.000 1.224 138 D CA 0.350 54.363 54.000 0.022 0.000 0.879 138 D CB 0.906 41.717 40.800 0.018 0.000 1.057 138 D HN 0.757 nan 8.370 nan 0.000 0.491 139 L N 3.819 125.057 121.223 0.026 0.000 2.482 139 L HA 0.421 4.760 4.340 -0.001 0.000 0.269 139 L C -1.265 175.621 176.870 0.027 0.000 0.967 139 L CA -0.487 54.370 54.840 0.029 0.000 0.851 139 L CB 1.455 43.536 42.059 0.037 0.000 1.242 139 L HN 0.176 nan 8.230 nan 0.000 0.404 140 K N 3.964 124.377 120.400 0.021 0.000 2.206 140 K HA 0.833 5.152 4.320 -0.001 0.000 0.264 140 K C -0.467 176.142 176.600 0.016 0.000 0.967 140 K CA -0.692 55.603 56.287 0.013 0.000 0.844 140 K CB 1.947 34.447 32.500 -0.001 0.000 1.099 140 K HN 0.710 nan 8.250 nan 0.000 0.441 141 A N 2.421 125.254 122.820 0.021 0.000 2.354 141 A HA 0.121 4.440 4.320 -0.001 0.000 0.269 141 A C -0.087 177.484 177.584 -0.022 0.000 1.109 141 A CA -0.324 51.735 52.037 0.037 0.000 0.800 141 A CB 0.196 19.237 19.000 0.068 0.000 1.045 141 A HN 0.825 nan 8.150 nan 0.000 0.489 142 D N -0.454 119.908 120.400 -0.063 0.000 2.234 142 D HA 0.095 4.734 4.640 -0.001 0.000 0.205 142 D C -0.654 175.337 176.300 -0.515 0.000 0.962 142 D CA 1.701 55.506 54.000 -0.324 0.000 0.855 142 D CB -0.020 40.516 40.800 -0.440 0.000 0.951 142 D HN 0.615 nan 8.370 nan 0.000 0.500 143 Y N -0.594 119.745 120.300 0.065 0.000 2.442 143 Y HA 0.573 5.122 4.550 -0.002 0.000 0.344 143 Y C -0.578 175.358 175.900 0.060 0.000 0.976 143 Y CA -1.243 56.894 58.100 0.061 0.000 1.040 143 Y CB 1.961 40.474 38.460 0.088 0.000 1.228 143 Y HN -0.395 nan 8.280 nan 0.000 0.451 144 V N 1.797 121.805 119.914 0.155 0.000 2.686 144 V HA 0.484 4.603 4.120 -0.001 0.000 0.306 144 V C 0.483 176.550 176.094 -0.045 0.000 1.065 144 V CA -0.374 61.962 62.300 0.060 0.000 0.894 144 V CB 1.787 33.621 31.823 0.018 0.000 1.004 144 V HN 1.065 nan 8.190 nan 0.000 0.424 145 G N 3.338 112.066 108.800 -0.120 0.000 2.439 145 G HA2 0.119 4.078 3.960 -0.001 0.000 0.212 145 G HA3 0.119 4.078 3.960 -0.001 0.000 0.212 145 G C -0.050 174.345 174.900 -0.842 0.000 1.199 145 G CA 0.781 45.620 45.100 -0.435 0.000 0.807 145 G HN 0.443 nan 8.290 nan 0.000 0.537 146 F N -0.147 119.781 119.950 -0.038 0.000 2.574 146 F HA 0.431 4.957 4.527 -0.002 0.000 0.313 146 F C -0.533 175.248 175.800 -0.032 0.000 1.130 146 F CA -0.847 57.133 58.000 -0.034 0.000 0.936 146 F CB 2.123 41.092 39.000 -0.052 0.000 1.219 146 F HN -0.266 nan 8.300 nan 0.000 0.445 147 T N 3.168 117.809 114.554 0.145 0.000 2.728 147 T HA 0.466 4.816 4.350 -0.001 0.000 0.296 147 T C -0.561 174.180 174.700 0.069 0.000 0.940 147 T CA -0.373 61.775 62.100 0.079 0.000 1.013 147 T CB 1.184 70.083 68.868 0.052 0.000 0.912 147 T HN 0.452 nan 8.240 nan 0.000 0.484 148 V N 6.387 126.322 119.914 0.035 0.000 2.769 148 V HA 0.499 4.618 4.120 -0.001 0.000 0.312 148 V C -1.608 174.483 176.094 -0.005 0.000 1.058 148 V CA -2.380 59.914 62.300 -0.010 0.000 0.952 148 V CB 2.252 34.034 31.823 -0.069 0.000 1.019 148 V HN 0.599 nan 8.190 nan 0.000 0.445 149 P HA 0.060 nan 4.420 nan 0.000 0.224 149 P C -0.282 177.103 177.300 0.143 0.000 1.157 149 P CA 0.988 64.132 63.100 0.073 0.000 0.799 149 P CB 0.074 31.847 31.700 0.121 0.000 0.809 150 H N -2.793 116.311 119.070 0.057 0.000 3.008 150 H HA 0.423 4.979 4.556 -0.000 0.000 0.354 150 H C 0.494 175.856 175.328 0.056 0.000 1.252 150 H CA -0.831 55.268 56.048 0.085 0.000 1.117 150 H CB 0.608 30.455 29.762 0.141 0.000 1.857 150 H HN -0.285 nan 8.280 nan 0.000 0.547 151 E N 1.391 121.666 120.200 0.125 0.000 2.463 151 E HA 0.030 4.379 4.350 -0.001 0.000 0.193 151 E C -0.683 175.842 176.600 -0.125 0.000 1.041 151 E CA -0.298 56.056 56.400 -0.075 0.000 0.879 151 E CB -0.115 29.486 29.700 -0.166 0.000 0.997 151 E HN 0.493 nan 8.360 nan 0.000 0.478 152 F N 2.355 122.458 119.950 0.255 0.000 2.640 152 F HA 0.165 4.692 4.527 0.000 0.000 0.354 152 F C 0.348 176.216 175.800 0.114 0.000 1.213 152 F CA -0.566 57.525 58.000 0.152 0.000 1.314 152 F CB 0.372 39.403 39.000 0.052 0.000 1.679 152 F HN -0.129 nan 8.300 nan 0.000 0.622 153 V N -0.810 119.155 119.914 0.086 0.000 3.102 153 V HA 0.939 5.059 4.120 -0.001 0.000 0.312 153 V C -0.626 175.482 176.094 0.022 0.000 1.135 153 V CA -1.175 61.148 62.300 0.039 0.000 1.022 153 V CB 1.775 33.576 31.823 -0.036 0.000 1.056 153 V HN 0.046 nan 8.190 nan 0.000 0.436 154 V N -1.657 118.266 119.914 0.015 0.000 3.160 154 V HA 1.125 5.245 4.120 -0.001 0.000 0.310 154 V C 0.259 176.364 176.094 0.019 0.000 1.181 154 V CA -0.204 62.114 62.300 0.030 0.000 1.047 154 V CB 0.973 32.795 31.823 -0.001 0.000 1.068 154 V HN 2.909 nan 8.190 nan 0.000 0.441 155 G N -0.215 108.612 108.800 0.045 0.000 2.619 155 G HA2 0.224 4.183 3.960 -0.001 0.000 0.686 155 G HA3 0.224 4.183 3.960 -0.001 0.000 0.686 155 G C -0.588 174.372 174.900 0.100 0.000 1.256 155 G CA 0.167 45.273 45.100 0.010 0.000 0.826 155 G HN 2.500 nan 8.290 nan 0.000 0.619 156 Y N -0.089 120.172 120.300 -0.064 0.000 3.001 156 Y HA -0.067 4.482 4.550 -0.002 0.000 0.207 156 Y C 1.986 177.900 175.900 0.023 0.000 1.231 156 Y CA 3.412 61.506 58.100 -0.011 0.000 1.024 156 Y CB -0.966 37.493 38.460 -0.002 0.000 1.267 156 Y HN 2.764 nan 8.280 nan 0.000 0.501 157 G N -0.676 108.096 108.800 -0.046 0.000 2.313 157 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.215 157 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.215 157 G C 0.093 174.997 174.900 0.006 0.000 1.023 157 G CA -0.204 44.867 45.100 -0.050 0.000 0.626 157 G HN 0.519 nan 8.290 nan 0.000 0.503 158 L N 2.996 124.240 121.223 0.035 0.000 2.367 158 L HA 0.503 4.843 4.340 -0.001 0.000 0.275 158 L C 0.301 177.221 176.870 0.084 0.000 1.129 158 L CA -0.403 54.463 54.840 0.043 0.000 0.839 158 L CB 0.807 42.886 42.059 0.034 0.000 1.133 158 L HN 0.515 nan 8.230 nan 0.000 0.453 159 D N 2.025 122.478 120.400 0.089 0.000 2.392 159 D HA 0.236 4.875 4.640 -0.001 0.000 0.246 159 D C -1.355 175.086 176.300 0.235 0.000 1.013 159 D CA -0.477 53.614 54.000 0.153 0.000 0.993 159 D CB 2.216 43.057 40.800 0.069 0.000 1.219 159 D HN 0.364 nan 8.370 nan 0.000 0.538 160 Y N 0.453 120.888 120.300 0.225 0.000 2.333 160 Y HA 0.297 4.847 4.550 0.000 0.000 0.324 160 Y C -0.172 175.840 175.900 0.188 0.000 1.033 160 Y CA -0.898 57.335 58.100 0.221 0.000 1.224 160 Y CB 0.856 39.494 38.460 0.296 0.000 1.120 160 Y HN 0.615 nan 8.280 nan 0.000 0.457 161 K N 4.015 124.129 120.400 -0.477 0.000 3.117 161 K HA -0.220 4.099 4.320 -0.001 0.000 0.269 161 K C 0.266 176.774 176.600 -0.154 0.000 1.098 161 K CA 1.471 57.542 56.287 -0.361 0.000 0.785 161 K CB -1.020 31.244 32.500 -0.393 0.000 1.242 161 K HN 0.870 nan 8.250 nan 0.000 0.491 162 E N -2.728 117.417 120.200 -0.093 0.000 3.916 162 E HA -0.259 4.090 4.350 -0.001 0.000 0.331 162 E C -0.115 176.450 176.600 -0.059 0.000 0.729 162 E CA 1.812 58.175 56.400 -0.061 0.000 1.222 162 E CB -1.127 28.530 29.700 -0.072 0.000 1.633 162 E HN 0.807 nan 8.360 nan 0.000 0.437 163 Q N -1.563 118.198 119.800 -0.065 0.000 2.194 163 Q HA 0.496 4.835 4.340 -0.001 0.000 0.245 163 Q C 0.100 176.077 176.000 -0.038 0.000 0.993 163 Q CA -0.537 55.154 55.803 -0.187 0.000 0.930 163 Q CB 0.681 29.142 28.738 -0.461 0.000 1.238 163 Q HN 0.110 nan 8.270 nan 0.000 0.486 164 Y N -2.057 118.263 120.300 0.033 0.000 4.929 164 Y HA -0.317 4.234 4.550 0.001 0.000 0.253 164 Y C 1.254 177.146 175.900 -0.013 0.000 0.946 164 Y CA 0.906 59.017 58.100 0.018 0.000 1.905 164 Y CB -1.443 37.051 38.460 0.057 0.000 1.400 164 Y HN 0.593 nan 8.280 nan 0.000 0.531 165 R N 1.151 121.703 120.500 0.087 0.000 2.193 165 R HA -0.110 4.230 4.340 -0.001 0.000 0.229 165 R C 1.646 177.950 176.300 0.008 0.000 1.110 165 R CA 1.401 57.522 56.100 0.037 0.000 0.988 165 R CB -0.342 29.958 30.300 0.000 0.000 0.871 165 R HN 0.683 nan 8.270 nan 0.000 0.458 166 N N 1.116 119.818 118.700 0.004 0.000 2.467 166 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 166 N C 0.404 175.908 175.510 -0.011 0.000 1.106 166 N CA 0.224 53.270 53.050 -0.006 0.000 0.892 166 N CB -0.069 38.411 38.487 -0.013 0.000 0.969 166 N HN 0.141 nan 8.380 nan 0.000 0.454 167 L N 1.941 123.133 121.223 -0.051 0.000 2.525 167 L HA 0.075 4.414 4.340 -0.001 0.000 0.278 167 L C -1.010 175.763 176.870 -0.163 0.000 1.218 167 L CA -0.975 53.726 54.840 -0.230 0.000 0.878 167 L CB 0.451 42.234 42.059 -0.458 0.000 1.127 167 L HN -0.017 nan 8.230 nan 0.000 0.492 168 P HA -0.029 nan 4.420 nan 0.000 0.245 168 P C -0.888 176.443 177.300 0.052 0.000 1.212 168 P CA 0.760 63.903 63.100 0.072 0.000 0.774 168 P CB 0.002 31.778 31.700 0.127 0.000 0.999 169 Y N -3.453 116.866 120.300 0.032 0.000 2.705 169 Y HA 0.671 5.220 4.550 -0.002 0.000 0.332 169 Y C -0.868 175.021 175.900 -0.020 0.000 1.157 169 Y CA -1.955 56.106 58.100 -0.064 0.000 1.091 169 Y CB 0.439 38.861 38.460 -0.063 0.000 1.301 169 Y HN -0.440 nan 8.280 nan 0.000 0.488 170 V N 1.516 121.525 119.914 0.158 0.000 2.384 170 V HA 0.833 4.953 4.120 -0.001 0.000 0.287 170 V C 0.170 176.362 176.094 0.163 0.000 1.020 170 V CA 0.117 62.463 62.300 0.077 0.000 0.850 170 V CB 0.672 32.472 31.823 -0.038 0.000 0.987 170 V HN 1.137 nan 8.190 nan 0.000 0.436 171 G N 3.108 111.998 108.800 0.149 0.000 2.798 171 G HA2 0.698 4.657 3.960 -0.001 0.000 0.286 171 G HA3 0.698 4.657 3.960 -0.001 0.000 0.286 171 G C -1.533 173.405 174.900 0.063 0.000 1.389 171 G CA -0.634 44.551 45.100 0.142 0.000 0.894 171 G HN 0.485 nan 8.290 nan 0.000 0.488 172 V N 0.610 120.561 119.914 0.061 0.000 2.513 172 V HA 0.428 4.547 4.120 -0.001 0.000 0.299 172 V C 0.262 176.375 176.094 0.032 0.000 1.035 172 V CA -0.602 61.743 62.300 0.074 0.000 0.889 172 V CB 1.413 33.307 31.823 0.118 0.000 0.988 172 V HN 0.566 nan 8.190 nan 0.000 0.440 173 L N 3.719 124.955 121.223 0.023 0.000 2.436 173 L HA 0.362 4.701 4.340 -0.001 0.000 0.265 173 L C 0.634 177.511 176.870 0.013 0.000 1.168 173 L CA -0.371 54.449 54.840 -0.033 0.000 0.815 173 L CB 0.486 42.519 42.059 -0.044 0.000 1.109 173 L HN 0.569 nan 8.230 nan 0.000 0.462 174 K N 2.572 122.928 120.400 -0.073 0.000 2.295 174 K HA 0.094 4.414 4.320 -0.001 0.000 0.270 174 K C -1.610 174.817 176.600 -0.289 0.000 1.011 174 K CA -1.351 54.867 56.287 -0.115 0.000 0.953 174 K CB 0.593 33.032 32.500 -0.101 0.000 0.956 174 K HN 0.269 nan 8.250 nan 0.000 0.477 175 P HA -0.225 nan 4.420 nan 0.000 0.216 175 P C 1.093 177.940 177.300 -0.754 0.000 1.150 175 P CA 1.393 64.082 63.100 -0.686 0.000 0.843 175 P CB 0.133 31.635 31.700 -0.330 0.000 0.787 176 S N -1.636 113.829 115.700 -0.391 0.000 2.474 176 S HA -0.086 4.383 4.470 -0.001 0.000 0.235 176 S C 1.884 176.339 174.600 -0.242 0.000 0.997 176 S CA 0.914 58.955 58.200 -0.265 0.000 0.949 176 S CB -1.593 61.522 63.200 -0.142 0.000 0.766 176 S HN -0.044 nan 8.310 nan 0.000 0.517 177 V N 1.313 121.047 119.914 -0.300 0.000 2.358 177 V HA -0.124 3.995 4.120 -0.001 0.000 0.246 177 V C 2.222 178.256 176.094 -0.100 0.000 1.047 177 V CA 1.886 64.101 62.300 -0.141 0.000 1.035 177 V CB -0.996 30.759 31.823 -0.112 0.000 0.658 177 V HN 0.898 nan 8.190 nan 0.000 0.452 178 Y N -0.281 119.923 120.300 -0.161 0.000 2.467 178 Y HA 0.582 5.129 4.550 -0.004 0.000 0.250 178 Y C 0.759 176.671 175.900 0.020 0.000 1.155 178 Y CA 0.025 58.065 58.100 -0.100 0.000 1.249 178 Y CB -0.134 38.098 38.460 -0.379 0.000 1.146 178 Y HN 0.269 nan 8.280 nan 0.000 0.524 179 S N 0.000 115.594 115.700 -0.177 0.000 2.498 179 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 179 S CA 0.000 58.164 58.200 -0.061 0.000 1.107 179 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517