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 1rc1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 R N 0.884 121.406 120.500 0.037 0.000 2.265 2 R HA 0.607 4.947 4.340 0.001 0.000 0.319 2 R C -0.858 175.462 176.300 0.032 0.000 1.006 2 R CA -0.500 55.625 56.100 0.041 0.000 0.880 2 R CB 1.707 32.048 30.300 0.068 0.000 1.077 2 R HN 0.428 nan 8.270 nan 0.000 0.454 3 V N 2.114 122.025 119.914 -0.004 0.000 2.555 3 V HA 0.592 4.712 4.120 0.001 0.000 0.302 3 V C -0.191 175.848 176.094 -0.091 0.000 1.038 3 V CA -0.911 61.359 62.300 -0.050 0.000 0.887 3 V CB 1.810 33.587 31.823 -0.076 0.000 0.991 3 V HN 0.903 nan 8.190 nan 0.000 0.434 4 A N 4.183 126.917 122.820 -0.144 0.000 2.317 4 A HA 0.845 5.165 4.320 0.001 0.000 0.327 4 A C -0.735 176.721 177.584 -0.213 0.000 1.178 4 A CA -0.535 51.381 52.037 -0.202 0.000 0.817 4 A CB 1.401 20.247 19.000 -0.258 0.000 1.189 4 A HN 0.689 nan 8.150 nan 0.000 0.489 5 V N 3.885 123.680 119.914 -0.198 0.000 2.384 5 V HA 0.333 4.453 4.120 0.001 0.000 0.287 5 V C -0.212 175.776 176.094 -0.177 0.000 1.020 5 V CA -0.277 61.918 62.300 -0.175 0.000 0.850 5 V CB 1.026 32.763 31.823 -0.145 0.000 0.987 5 V HN 0.734 nan 8.190 nan 0.000 0.436 6 L N 6.804 127.899 121.223 -0.213 0.000 2.289 6 L HA 0.700 5.040 4.340 0.001 0.000 0.285 6 L C -0.196 176.673 176.870 -0.002 0.000 1.049 6 L CA -0.370 54.305 54.840 -0.275 0.000 0.804 6 L CB 1.274 42.849 42.059 -0.806 0.000 1.195 6 L HN 0.668 nan 8.230 nan 0.000 0.428 7 I N -1.025 119.644 120.570 0.164 0.000 3.042 7 I HA 0.593 4.763 4.170 0.001 0.000 0.310 7 I C 0.019 176.329 176.117 0.322 0.000 1.117 7 I CA -0.517 60.928 61.300 0.241 0.000 1.003 7 I CB 2.419 40.488 38.000 0.114 0.000 1.228 7 I HN 0.398 nan 8.210 nan 0.000 0.443 8 S N 0.809 116.617 115.700 0.180 0.000 2.631 8 S HA 0.486 4.957 4.470 0.001 0.000 0.246 8 S C 0.499 175.128 174.600 0.049 0.000 1.068 8 S CA 0.197 58.441 58.200 0.074 0.000 0.995 8 S CB 1.069 64.227 63.200 -0.070 0.000 0.944 8 S HN 1.005 nan 8.310 nan 0.000 0.529 9 G N 1.647 110.482 108.800 0.057 0.000 3.324 9 G HA2 0.248 4.208 3.960 0.001 0.000 0.188 9 G HA3 0.248 4.208 3.960 0.001 0.000 0.188 9 G C 0.880 175.808 174.900 0.047 0.000 1.384 9 G CA 0.570 45.696 45.100 0.043 0.000 0.841 9 G HN 0.253 nan 8.290 nan 0.000 0.758 10 T N -1.311 113.271 114.554 0.046 0.000 3.113 10 T HA 0.317 4.667 4.350 0.001 0.000 0.263 10 T C 1.748 176.477 174.700 0.048 0.000 1.143 10 T CA 1.238 63.365 62.100 0.044 0.000 1.090 10 T CB -0.324 68.570 68.868 0.044 0.000 0.922 10 T HN 2.106 nan 8.240 nan 0.000 0.521 11 G N 1.569 110.406 108.800 0.062 0.000 2.314 11 G HA2 -0.248 3.712 3.960 0.001 0.000 0.292 11 G HA3 -0.248 3.712 3.960 0.001 0.000 0.292 11 G C 0.021 174.963 174.900 0.070 0.000 1.059 11 G CA 0.098 45.236 45.100 0.063 0.000 0.982 11 G HN 0.723 nan 8.290 nan 0.000 0.505 12 S N 0.687 116.449 115.700 0.102 0.000 2.593 12 S HA 0.239 4.709 4.470 0.001 0.000 0.300 12 S C 1.418 176.127 174.600 0.182 0.000 1.267 12 S CA 0.556 58.847 58.200 0.153 0.000 1.065 12 S CB 0.510 63.809 63.200 0.166 0.000 0.807 12 S HN 0.809 nan 8.310 nan 0.000 0.499 13 N N -0.596 118.199 118.700 0.158 0.000 2.962 13 N HA -0.172 4.568 4.740 0.001 0.000 0.206 13 N C 0.646 176.133 175.510 -0.037 0.000 0.907 13 N CA 0.949 54.070 53.050 0.118 0.000 1.029 13 N CB -1.125 37.604 38.487 0.404 0.000 1.009 13 N HN 0.506 nan 8.380 nan 0.000 0.587 14 L N 2.218 123.420 121.223 -0.035 0.000 2.012 14 L HA -0.111 4.229 4.340 0.001 0.000 0.210 14 L C 2.542 179.344 176.870 -0.112 0.000 1.073 14 L CA 2.548 57.339 54.840 -0.082 0.000 0.748 14 L CB -0.659 41.372 42.059 -0.046 0.000 0.891 14 L HN 0.229 nan 8.230 nan 0.000 0.431 15 Q N -0.356 119.374 119.800 -0.118 0.000 2.050 15 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 15 Q C 2.195 178.106 176.000 -0.148 0.000 0.980 15 Q CA 2.122 57.852 55.803 -0.123 0.000 0.840 15 Q CB -0.536 28.134 28.738 -0.114 0.000 0.898 15 Q HN 0.609 nan 8.270 nan 0.000 0.424 16 A N 0.136 122.823 122.820 -0.222 0.000 1.917 16 A HA -0.189 4.132 4.320 0.001 0.000 0.219 16 A C 2.121 179.628 177.584 -0.128 0.000 1.182 16 A CA 1.618 53.543 52.037 -0.186 0.000 0.633 16 A CB -0.857 18.003 19.000 -0.233 0.000 0.819 16 A HN 0.459 nan 8.150 nan 0.000 0.448 17 L N -0.841 120.286 121.223 -0.161 0.000 2.027 17 L HA -0.167 4.174 4.340 0.001 0.000 0.206 17 L C 2.533 179.321 176.870 -0.137 0.000 1.074 17 L CA 1.276 56.002 54.840 -0.191 0.000 0.745 17 L CB -0.531 41.348 42.059 -0.299 0.000 0.898 17 L HN 0.387 nan 8.230 nan 0.000 0.433 18 I N -0.064 120.436 120.570 -0.118 0.000 2.127 18 I HA -0.331 3.839 4.170 0.001 0.000 0.241 18 I C 2.176 178.253 176.117 -0.067 0.000 1.075 18 I CA 1.409 62.657 61.300 -0.086 0.000 1.334 18 I CB -0.460 37.496 38.000 -0.073 0.000 1.040 18 I HN 0.264 nan 8.210 nan 0.000 0.405 19 D N 0.191 120.552 120.400 -0.066 0.000 2.123 19 D HA -0.197 4.443 4.640 0.001 0.000 0.196 19 D C 2.303 178.579 176.300 -0.040 0.000 0.992 19 D CA 1.704 55.675 54.000 -0.048 0.000 0.833 19 D CB -0.335 40.436 40.800 -0.048 0.000 0.954 19 D HN 0.227 nan 8.370 nan 0.000 0.455 20 S N -0.049 115.621 115.700 -0.049 0.000 2.356 20 S HA -0.161 4.310 4.470 0.001 0.000 0.223 20 S C 2.041 176.619 174.600 -0.037 0.000 1.032 20 S CA 2.337 60.514 58.200 -0.038 0.000 1.005 20 S CB -0.509 62.664 63.200 -0.044 0.000 0.867 20 S HN 0.427 nan 8.310 nan 0.000 0.449 21 T N -1.015 113.508 114.554 -0.051 0.000 3.051 21 T HA 0.120 4.470 4.350 0.001 0.000 0.269 21 T C 1.628 176.310 174.700 -0.029 0.000 1.127 21 T CA 0.530 62.605 62.100 -0.042 0.000 1.107 21 T CB -0.359 68.477 68.868 -0.054 0.000 0.898 21 T HN 0.408 nan 8.240 nan 0.000 0.517 22 R N 0.581 121.064 120.500 -0.028 0.000 2.334 22 R HA 0.266 4.607 4.340 0.001 0.000 0.216 22 R C 0.412 176.704 176.300 -0.013 0.000 0.905 22 R CA -0.075 56.013 56.100 -0.019 0.000 1.064 22 R CB 0.318 30.606 30.300 -0.020 0.000 1.046 22 R HN 0.578 nan 8.270 nan 0.000 0.508 23 E N 1.222 121.414 120.200 -0.013 0.000 2.390 23 E HA 0.008 4.358 4.350 0.001 0.000 0.261 23 E C -1.544 175.054 176.600 -0.004 0.000 1.076 23 E CA -1.640 54.756 56.400 -0.007 0.000 0.905 23 E CB 0.724 30.421 29.700 -0.005 0.000 0.984 23 E HN -0.054 nan 8.360 nan 0.000 0.427 24 P HA -0.124 nan 4.420 nan 0.000 0.217 24 P C 0.332 177.633 177.300 0.002 0.000 1.151 24 P CA 1.135 64.235 63.100 0.000 0.000 0.828 24 P CB 0.244 31.945 31.700 0.002 0.000 0.788 25 N N -0.105 118.597 118.700 0.004 0.000 2.501 25 N HA -0.012 4.729 4.740 0.001 0.000 0.195 25 N C 0.590 176.102 175.510 0.003 0.000 1.213 25 N CA 0.324 53.378 53.050 0.006 0.000 0.864 25 N CB -0.430 38.063 38.487 0.010 0.000 0.999 25 N HN 0.120 nan 8.380 nan 0.000 0.454 26 S N -0.458 115.242 115.700 -0.001 0.000 2.564 26 S HA 0.186 4.657 4.470 0.001 0.000 0.278 26 S C 1.077 175.674 174.600 -0.005 0.000 1.333 26 S CA -0.313 57.883 58.200 -0.006 0.000 1.048 26 S CB 0.676 63.869 63.200 -0.012 0.000 0.900 26 S HN 0.132 nan 8.310 nan 0.000 0.505 27 S N 2.512 118.207 115.700 -0.007 0.000 2.539 27 S HA 0.488 4.958 4.470 0.001 0.000 0.221 27 S C 0.102 174.697 174.600 -0.008 0.000 0.987 27 S CA -0.054 58.143 58.200 -0.005 0.000 0.929 27 S CB 0.372 63.569 63.200 -0.004 0.000 0.832 27 S HN 0.855 nan 8.310 nan 0.000 0.492 28 A N 1.841 124.652 122.820 -0.015 0.000 2.454 28 A HA 0.790 5.111 4.320 0.001 0.000 0.302 28 A C -1.087 176.483 177.584 -0.022 0.000 1.079 28 A CA -0.891 51.134 52.037 -0.021 0.000 0.731 28 A CB 1.282 20.260 19.000 -0.037 0.000 1.299 28 A HN 0.312 nan 8.150 nan 0.000 0.413 29 Q N 0.677 120.465 119.800 -0.020 0.000 2.359 29 Q HA 0.717 5.057 4.340 0.001 0.000 0.274 29 Q C -1.608 174.375 176.000 -0.028 0.000 1.074 29 Q CA -0.589 55.202 55.803 -0.019 0.000 0.810 29 Q CB 1.905 30.642 28.738 -0.002 0.000 1.342 29 Q HN 0.547 nan 8.270 nan 0.000 0.427 30 I N 2.742 123.287 120.570 -0.040 0.000 2.301 30 I HA 0.110 4.281 4.170 0.001 0.000 0.292 30 I C -0.023 176.075 176.117 -0.031 0.000 1.046 30 I CA -0.198 61.068 61.300 -0.056 0.000 1.282 30 I CB 0.832 38.782 38.000 -0.083 0.000 1.409 30 I HN 0.739 nan 8.210 nan 0.000 0.484 31 D N 6.448 126.837 120.400 -0.018 0.000 2.366 31 D HA 0.299 4.939 4.640 0.001 0.000 0.205 31 D C 0.269 176.553 176.300 -0.027 0.000 1.022 31 D CA 0.757 54.784 54.000 0.046 0.000 0.868 31 D CB 1.588 42.472 40.800 0.140 0.000 0.953 31 D HN 0.363 nan 8.370 nan 0.000 0.514 32 I N 0.182 120.655 120.570 -0.163 0.000 2.828 32 I HA 0.150 4.321 4.170 0.001 0.000 0.295 32 I C -2.033 173.939 176.117 -0.243 0.000 1.459 32 I CA -0.650 60.458 61.300 -0.321 0.000 1.015 32 I CB 2.420 39.943 38.000 -0.795 0.000 1.345 32 I HN -0.433 nan 8.210 nan 0.000 0.449 33 V N 7.430 127.219 119.914 -0.208 0.000 2.444 33 V HA 0.523 4.643 4.120 0.001 0.000 0.294 33 V C -0.300 175.708 176.094 -0.143 0.000 1.022 33 V CA -0.361 61.849 62.300 -0.151 0.000 0.850 33 V CB 1.679 33.446 31.823 -0.093 0.000 0.992 33 V HN 0.404 nan 8.190 nan 0.000 0.426 34 I N 3.771 124.257 120.570 -0.140 0.000 2.378 34 I HA 0.522 4.692 4.170 0.001 0.000 0.291 34 I C 0.154 176.272 176.117 0.002 0.000 0.992 34 I CA -0.057 61.186 61.300 -0.095 0.000 1.154 34 I CB 1.978 39.884 38.000 -0.156 0.000 1.315 34 I HN 0.600 nan 8.210 nan 0.000 0.448 35 S N 3.321 119.063 115.700 0.069 0.000 2.532 35 S HA 0.325 4.795 4.470 0.001 0.000 0.301 35 S C 0.501 175.239 174.600 0.231 0.000 1.083 35 S CA -0.759 57.535 58.200 0.155 0.000 1.025 35 S CB 1.120 64.383 63.200 0.106 0.000 1.056 35 S HN 0.772 nan 8.310 nan 0.000 0.494 36 N N 2.665 121.551 118.700 0.310 0.000 2.353 36 N HA 0.167 4.908 4.740 0.001 0.000 0.185 36 N C -0.158 175.480 175.510 0.213 0.000 1.098 36 N CA -0.005 53.244 53.050 0.331 0.000 0.872 36 N CB 0.173 38.883 38.487 0.371 0.000 0.970 36 N HN 0.313 nan 8.380 nan 0.000 0.467 37 K N 0.466 120.952 120.400 0.144 0.000 2.345 37 K HA 0.553 4.874 4.320 0.001 0.000 0.255 37 K C -0.962 175.679 176.600 0.068 0.000 0.934 37 K CA -0.964 55.376 56.287 0.088 0.000 0.801 37 K CB 2.149 34.688 32.500 0.065 0.000 1.137 37 K HN 0.164 nan 8.250 nan 0.000 0.424 38 A N 1.565 124.413 122.820 0.048 0.000 2.386 38 A HA 0.503 4.824 4.320 0.001 0.000 0.248 38 A C 0.820 178.422 177.584 0.029 0.000 1.082 38 A CA 0.723 52.782 52.037 0.037 0.000 0.789 38 A CB -0.002 19.014 19.000 0.026 0.000 1.025 38 A HN 1.102 nan 8.150 nan 0.000 0.490 39 A N -0.421 122.415 122.820 0.026 0.000 2.899 39 A HA -0.082 4.238 4.320 0.001 0.000 0.257 39 A C 0.744 178.341 177.584 0.020 0.000 1.335 39 A CA 1.053 53.102 52.037 0.020 0.000 0.924 39 A CB -2.953 16.055 19.000 0.014 0.000 1.105 39 A HN 2.379 nan 8.150 nan 0.000 0.765 40 V N -3.608 116.322 119.914 0.027 0.000 2.953 40 V HA 0.743 4.864 4.120 0.001 0.000 0.304 40 V C 1.608 177.717 176.094 0.024 0.000 1.073 40 V CA 0.247 62.563 62.300 0.027 0.000 1.064 40 V CB 0.999 32.844 31.823 0.037 0.000 1.047 40 V HN 1.602 nan 8.190 nan 0.000 0.478 41 A N 2.396 125.230 122.820 0.023 0.000 2.067 41 A HA 0.137 4.457 4.320 0.001 0.000 0.219 41 A C 2.081 179.676 177.584 0.019 0.000 1.158 41 A CA 1.506 53.554 52.037 0.019 0.000 0.661 41 A CB -1.133 17.879 19.000 0.019 0.000 0.801 41 A HN 1.404 nan 8.150 nan 0.000 0.452 42 G N -0.193 108.621 108.800 0.025 0.000 2.422 42 G HA2 -0.108 3.852 3.960 0.001 0.000 0.218 42 G HA3 -0.108 3.852 3.960 0.001 0.000 0.218 42 G C 1.478 176.385 174.900 0.011 0.000 1.140 42 G CA 0.895 46.008 45.100 0.021 0.000 0.775 42 G HN 0.444 nan 8.290 nan 0.000 0.545 43 L N 0.377 121.609 121.223 0.015 0.000 2.056 43 L HA -0.028 4.312 4.340 0.001 0.000 0.207 43 L C 2.455 179.327 176.870 0.004 0.000 1.078 43 L CA 1.023 55.868 54.840 0.008 0.000 0.749 43 L CB -0.289 41.779 42.059 0.016 0.000 0.901 43 L HN 0.115 nan 8.230 nan 0.000 0.433 44 D N 0.242 120.646 120.400 0.007 0.000 2.117 44 D HA -0.180 4.461 4.640 0.001 0.000 0.197 44 D C 2.132 178.432 176.300 -0.000 0.000 0.987 44 D CA 1.156 55.159 54.000 0.005 0.000 0.829 44 D CB 0.006 40.810 40.800 0.007 0.000 0.961 44 D HN 0.280 nan 8.370 nan 0.000 0.460 45 K N 0.721 121.120 120.400 -0.002 0.000 2.032 45 K HA -0.114 4.207 4.320 0.001 0.000 0.209 45 K C 2.191 178.782 176.600 -0.016 0.000 1.048 45 K CA 1.236 57.517 56.287 -0.010 0.000 0.927 45 K CB -0.081 32.412 32.500 -0.012 0.000 0.712 45 K HN 0.008 nan 8.250 nan 0.000 0.441 46 A N 1.410 124.219 122.820 -0.017 0.000 1.877 46 A HA -0.243 4.078 4.320 0.001 0.000 0.216 46 A C 2.066 179.641 177.584 -0.015 0.000 1.186 46 A CA 2.044 54.067 52.037 -0.024 0.000 0.620 46 A CB -0.545 18.437 19.000 -0.030 0.000 0.822 46 A HN 0.415 nan 8.150 nan 0.000 0.443 47 E N -0.007 120.189 120.200 -0.008 0.000 2.110 47 E HA -0.179 4.172 4.350 0.001 0.000 0.193 47 E C 2.092 178.691 176.600 -0.001 0.000 0.988 47 E CA 1.515 57.915 56.400 -0.001 0.000 0.804 47 E CB -0.300 29.403 29.700 0.004 0.000 0.745 47 E HN 0.548 nan 8.360 nan 0.000 0.458 48 R N -0.425 120.072 120.500 -0.004 0.000 2.096 48 R HA -0.000 4.340 4.340 0.001 0.000 0.235 48 R C 2.023 178.319 176.300 -0.007 0.000 1.127 48 R CA 1.193 57.290 56.100 -0.004 0.000 0.968 48 R CB -0.293 30.003 30.300 -0.005 0.000 0.861 48 R HN 0.294 nan 8.270 nan 0.000 0.440 49 A N -0.138 122.675 122.820 -0.011 0.000 2.238 49 A HA 0.166 4.487 4.320 0.001 0.000 0.208 49 A C 1.115 178.694 177.584 -0.009 0.000 1.177 49 A CA 0.703 52.731 52.037 -0.014 0.000 0.804 49 A CB -0.109 18.876 19.000 -0.024 0.000 0.823 49 A HN 0.447 nan 8.150 nan 0.000 0.482 50 G N -0.374 108.424 108.800 -0.003 0.000 2.272 50 G HA2 -0.228 3.732 3.960 0.001 0.000 0.280 50 G HA3 -0.228 3.732 3.960 0.001 0.000 0.280 50 G C -0.107 174.799 174.900 0.009 0.000 1.067 50 G CA 0.499 45.602 45.100 0.005 0.000 0.902 50 G HN 0.528 nan 8.290 nan 0.000 0.500 51 I N 0.365 120.936 120.570 0.001 0.000 2.404 51 I HA 0.315 4.486 4.170 0.001 0.000 0.293 51 I C -1.917 174.201 176.117 0.002 0.000 0.992 51 I CA -2.668 58.632 61.300 0.000 0.000 1.149 51 I CB 1.933 39.917 38.000 -0.026 0.000 1.315 51 I HN -0.130 nan 8.210 nan 0.000 0.446 52 P HA 0.057 nan 4.420 nan 0.000 0.267 52 P C -0.646 176.623 177.300 -0.051 0.000 1.200 52 P CA 0.035 63.158 63.100 0.039 0.000 0.772 52 P CB 0.430 32.232 31.700 0.169 0.000 0.855 53 T N 0.720 115.256 114.554 -0.030 0.000 2.907 53 T HA 0.757 5.107 4.350 0.001 0.000 0.292 53 T C -0.525 174.151 174.700 -0.040 0.000 1.043 53 T CA -1.054 61.013 62.100 -0.054 0.000 1.003 53 T CB 1.732 70.588 68.868 -0.020 0.000 1.084 53 T HN 0.136 nan 8.240 nan 0.000 0.483 54 R N 0.897 121.365 120.500 -0.053 0.000 2.725 54 R HA 0.664 5.004 4.340 0.001 0.000 0.277 54 R C -1.522 174.791 176.300 0.022 0.000 0.987 54 R CA -0.813 55.282 56.100 -0.009 0.000 0.901 54 R CB 2.408 32.693 30.300 -0.025 0.000 1.207 54 R HN 0.620 nan 8.270 nan 0.000 0.463 55 V N 4.012 123.960 119.914 0.057 0.000 2.384 55 V HA 0.521 4.641 4.120 0.001 0.000 0.287 55 V C 0.219 176.397 176.094 0.138 0.000 1.020 55 V CA -0.606 61.748 62.300 0.092 0.000 0.850 55 V CB 1.703 33.573 31.823 0.078 0.000 0.987 55 V HN 0.550 nan 8.190 nan 0.000 0.436 56 I N 4.216 124.910 120.570 0.207 0.000 2.464 56 I HA 0.318 4.488 4.170 0.001 0.000 0.277 56 I C -0.049 176.334 176.117 0.444 0.000 1.040 56 I CA -0.458 61.039 61.300 0.327 0.000 1.153 56 I CB 1.325 39.495 38.000 0.283 0.000 1.274 56 I HN 0.501 nan 8.210 nan 0.000 0.469 57 N N 4.759 123.656 118.700 0.328 0.000 2.402 57 N HA -0.012 4.728 4.740 0.001 0.000 0.259 57 N C 1.245 176.846 175.510 0.152 0.000 1.167 57 N CA 0.130 53.278 53.050 0.164 0.000 0.949 57 N CB 0.325 38.829 38.487 0.029 0.000 1.212 57 N HN 0.545 nan 8.380 nan 0.000 0.493 58 H N 2.321 121.294 119.070 -0.161 0.000 2.422 58 H HA -0.031 4.526 4.556 0.001 0.000 0.298 58 H C 0.907 176.125 175.328 -0.182 0.000 1.098 58 H CA 1.441 57.130 56.048 -0.598 0.000 1.315 58 H CB 0.223 29.211 29.762 -1.290 0.000 1.382 58 H HN 0.383 nan 8.280 nan 0.000 0.523 59 K N 0.326 120.291 120.400 -0.726 0.000 2.574 59 K HA -0.011 4.309 4.320 0.001 0.000 0.193 59 K C 1.238 177.706 176.600 -0.221 0.000 1.035 59 K CA 0.776 56.785 56.287 -0.463 0.000 0.982 59 K CB 0.072 32.277 32.500 -0.492 0.000 0.795 59 K HN 0.422 nan 8.250 nan 0.000 0.491 60 L N -1.393 119.723 121.223 -0.179 0.000 2.640 60 L HA 0.196 4.536 4.340 0.001 0.000 0.230 60 L C -0.328 176.341 176.870 -0.336 0.000 1.123 60 L CA 0.160 54.846 54.840 -0.258 0.000 0.900 60 L CB 0.239 42.104 42.059 -0.324 0.000 1.146 60 L HN -0.131 nan 8.230 nan 0.000 0.484 61 Y N -0.273 120.020 120.300 -0.011 0.000 2.420 61 Y HA 0.324 4.874 4.550 0.001 0.000 0.334 61 Y C 1.403 177.324 175.900 0.035 0.000 1.094 61 Y CA -0.589 57.541 58.100 0.050 0.000 1.126 61 Y CB 1.465 40.014 38.460 0.147 0.000 1.217 61 Y HN -0.153 nan 8.280 nan 0.000 0.462 62 K N 1.261 121.788 120.400 0.212 0.000 2.044 62 K HA -0.217 4.103 4.320 0.001 0.000 0.210 62 K C -0.345 176.331 176.600 0.126 0.000 1.049 62 K CA 2.078 58.443 56.287 0.130 0.000 0.927 62 K CB -0.026 32.545 32.500 0.119 0.000 0.713 62 K HN 0.948 nan 8.250 nan 0.000 0.443 63 N N -3.343 115.456 118.700 0.165 0.000 3.039 63 N HA 0.168 4.909 4.740 0.001 0.000 0.257 63 N C -0.077 175.534 175.510 0.167 0.000 1.497 63 N CA -0.837 52.293 53.050 0.133 0.000 0.861 63 N CB 0.608 39.156 38.487 0.101 0.000 1.479 63 N HN -0.285 nan 8.380 nan 0.000 0.547 64 R N -0.486 120.101 120.500 0.144 0.000 2.096 64 R HA -0.101 4.239 4.340 0.001 0.000 0.240 64 R C 1.471 177.859 176.300 0.145 0.000 1.139 64 R CA 1.910 58.120 56.100 0.182 0.000 0.952 64 R CB -0.829 29.550 30.300 0.131 0.000 0.854 64 R HN 0.414 nan 8.270 nan 0.000 0.436 65 V N 0.944 120.921 119.914 0.105 0.000 2.287 65 V HA -0.275 3.845 4.120 0.001 0.000 0.248 65 V C 2.197 178.321 176.094 0.050 0.000 1.053 65 V CA 2.190 64.537 62.300 0.080 0.000 1.027 65 V CB -0.449 31.423 31.823 0.082 0.000 0.646 65 V HN 0.328 nan 8.190 nan 0.000 0.447 66 E N -0.369 119.876 120.200 0.076 0.000 2.106 66 E HA -0.208 4.143 4.350 0.001 0.000 0.192 66 E C 1.879 178.374 176.600 -0.175 0.000 0.984 66 E CA 1.272 57.707 56.400 0.058 0.000 0.806 66 E CB -0.314 29.505 29.700 0.198 0.000 0.750 66 E HN 0.571 nan 8.360 nan 0.000 0.458 67 F N 1.213 120.939 119.950 -0.373 0.000 2.146 67 F HA -0.111 4.416 4.527 0.001 0.000 0.298 67 F C 1.444 176.977 175.800 -0.445 0.000 1.096 67 F CA 1.657 59.235 58.000 -0.704 0.000 1.275 67 F CB -0.329 38.501 39.000 -0.285 0.000 1.008 67 F HN -0.020 nan 8.300 nan 0.000 0.480 68 D N -0.181 119.896 120.400 -0.538 0.000 2.144 68 D HA -0.128 4.513 4.640 0.001 0.000 0.200 68 D C 2.492 178.626 176.300 -0.276 0.000 0.978 68 D CA 1.475 55.096 54.000 -0.631 0.000 0.833 68 D CB -0.495 40.092 40.800 -0.356 0.000 0.961 68 D HN 0.261 nan 8.370 nan 0.000 0.470 69 S N 0.276 115.907 115.700 -0.115 0.000 2.382 69 S HA -0.138 4.332 4.470 0.001 0.000 0.228 69 S C 2.065 176.643 174.600 -0.037 0.000 1.027 69 S CA 1.073 59.277 58.200 0.006 0.000 0.991 69 S CB -0.185 63.031 63.200 0.026 0.000 0.823 69 S HN 0.372 nan 8.310 nan 0.000 0.469 70 A N 1.208 123.923 122.820 -0.176 0.000 1.933 70 A HA -0.024 4.296 4.320 0.001 0.000 0.218 70 A C 2.036 179.549 177.584 -0.119 0.000 1.175 70 A CA 1.080 53.043 52.037 -0.124 0.000 0.628 70 A CB -0.627 18.245 19.000 -0.213 0.000 0.814 70 A HN 0.489 nan 8.150 nan 0.000 0.444 71 I N -0.430 119.974 120.570 -0.277 0.000 2.179 71 I HA -0.250 3.920 4.170 0.001 0.000 0.242 71 I C 2.253 178.377 176.117 0.011 0.000 1.088 71 I CA 1.949 63.109 61.300 -0.233 0.000 1.357 71 I CB -0.339 37.336 38.000 -0.542 0.000 1.051 71 I HN 0.365 nan 8.210 nan 0.000 0.409 72 D N 0.763 121.273 120.400 0.183 0.000 2.178 72 D HA -0.168 4.473 4.640 0.001 0.000 0.202 72 D C 2.272 178.696 176.300 0.205 0.000 0.974 72 D CA 0.875 55.077 54.000 0.335 0.000 0.841 72 D CB 0.040 41.093 40.800 0.421 0.000 0.953 72 D HN 0.216 nan 8.370 nan 0.000 0.478 73 L N -0.408 120.893 121.223 0.129 0.000 1.989 73 L HA -0.194 4.146 4.340 0.001 0.000 0.211 73 L C 2.337 179.286 176.870 0.133 0.000 1.071 73 L CA 0.946 55.853 54.840 0.112 0.000 0.749 73 L CB -0.208 41.904 42.059 0.088 0.000 0.890 73 L HN 0.063 nan 8.230 nan 0.000 0.431 74 V N -0.063 119.921 119.914 0.117 0.000 2.358 74 V HA -0.303 3.818 4.120 0.001 0.000 0.246 74 V C 2.347 178.558 176.094 0.195 0.000 1.047 74 V CA 1.588 63.978 62.300 0.149 0.000 1.035 74 V CB -0.377 31.479 31.823 0.054 0.000 0.658 74 V HN 0.370 nan 8.190 nan 0.000 0.452 75 L N -0.481 120.824 121.223 0.137 0.000 2.079 75 L HA -0.162 4.178 4.340 0.001 0.000 0.210 75 L C 2.763 179.794 176.870 0.269 0.000 1.081 75 L CA 1.339 56.283 54.840 0.174 0.000 0.752 75 L CB -0.674 41.482 42.059 0.161 0.000 0.896 75 L HN 0.313 nan 8.230 nan 0.000 0.433 76 E N 0.128 120.470 120.200 0.237 0.000 2.051 76 E HA -0.245 4.105 4.350 0.001 0.000 0.192 76 E C 2.004 178.691 176.600 0.144 0.000 0.991 76 E CA 0.985 57.487 56.400 0.169 0.000 0.799 76 E CB -0.183 29.587 29.700 0.116 0.000 0.748 76 E HN 0.443 nan 8.360 nan 0.000 0.449 77 E N -0.613 119.687 120.200 0.167 0.000 2.097 77 E HA -0.178 4.172 4.350 0.001 0.000 0.196 77 E C 1.205 177.826 176.600 0.035 0.000 1.000 77 E CA 0.869 57.335 56.400 0.109 0.000 0.804 77 E CB -0.067 29.743 29.700 0.184 0.000 0.740 77 E HN 0.169 nan 8.360 nan 0.000 0.454 78 F N 0.264 120.236 119.950 0.036 0.000 2.732 78 F HA 0.141 4.669 4.527 0.000 0.000 0.303 78 F C 0.755 176.577 175.800 0.036 0.000 1.110 78 F CA 0.214 58.230 58.000 0.027 0.000 1.355 78 F CB 0.415 39.425 39.000 0.016 0.000 1.081 78 F HN -0.235 nan 8.300 nan 0.000 0.565 79 S N 1.216 117.018 115.700 0.171 0.000 3.631 79 S HA -0.171 4.299 4.470 0.001 0.000 0.366 79 S C 0.185 174.878 174.600 0.156 0.000 0.993 79 S CA -0.138 58.135 58.200 0.122 0.000 1.167 79 S CB -1.827 61.407 63.200 0.058 0.000 0.909 79 S HN 0.096 nan 8.310 nan 0.000 0.478 80 I N 2.071 122.776 120.570 0.224 0.000 2.496 80 I HA 0.122 4.293 4.170 0.001 0.000 0.285 80 I C 1.550 177.850 176.117 0.304 0.000 1.080 80 I CA -0.006 61.428 61.300 0.223 0.000 1.404 80 I CB 0.630 38.725 38.000 0.158 0.000 1.403 80 I HN 0.269 nan 8.210 nan 0.000 0.539 81 D N 5.742 126.268 120.400 0.210 0.000 2.259 81 D HA 0.188 4.828 4.640 0.001 0.000 0.216 81 D C 0.539 177.025 176.300 0.309 0.000 0.961 81 D CA 1.167 55.290 54.000 0.206 0.000 0.878 81 D CB 0.981 41.840 40.800 0.099 0.000 1.009 81 D HN 0.341 nan 8.370 nan 0.000 0.490 82 I N 1.175 121.858 120.570 0.187 0.000 2.545 82 I HA 0.204 4.374 4.170 0.001 0.000 0.292 82 I C -0.776 175.316 176.117 -0.042 0.000 1.040 82 I CA -0.825 60.549 61.300 0.123 0.000 1.068 82 I CB 3.197 41.240 38.000 0.071 0.000 1.251 82 I HN -0.355 nan 8.210 nan 0.000 0.424 83 V N 4.572 124.417 119.914 -0.115 0.000 2.459 83 V HA 0.370 4.490 4.120 0.001 0.000 0.295 83 V C -0.547 175.478 176.094 -0.115 0.000 1.029 83 V CA -0.489 61.665 62.300 -0.244 0.000 0.874 83 V CB 1.653 33.182 31.823 -0.490 0.000 0.985 83 V HN 0.784 nan 8.190 nan 0.000 0.438 84 C N 5.949 125.173 119.300 -0.128 0.000 2.351 84 C HA 0.586 5.046 4.460 0.001 0.000 0.326 84 C C 0.054 175.048 174.990 0.006 0.000 1.272 84 C CA -0.876 58.122 59.018 -0.033 0.000 1.650 84 C CB 0.609 28.225 27.740 -0.207 0.000 2.257 84 C HN 0.715 nan 8.230 nan 0.000 0.505 85 L N 3.599 124.909 121.223 0.146 0.000 2.257 85 L HA 0.559 4.900 4.340 0.001 0.000 0.290 85 L C 0.441 177.492 176.870 0.301 0.000 1.044 85 L CA 0.031 54.951 54.840 0.134 0.000 0.810 85 L CB 0.752 42.882 42.059 0.119 0.000 1.193 85 L HN 0.811 nan 8.230 nan 0.000 0.425 86 A N 2.587 125.559 122.820 0.253 0.000 2.536 86 A HA 0.587 4.907 4.320 0.001 0.000 0.329 86 A C 0.874 178.585 177.584 0.211 0.000 1.321 86 A CA 0.078 52.295 52.037 0.301 0.000 0.804 86 A CB 0.610 19.746 19.000 0.226 0.000 1.126 86 A HN 1.000 nan 8.150 nan 0.000 0.480 87 G N 0.811 109.720 108.800 0.182 0.000 2.179 87 G HA2 -0.268 3.692 3.960 0.001 0.000 0.257 87 G HA3 -0.268 3.692 3.960 0.001 0.000 0.257 87 G C 0.015 175.009 174.900 0.158 0.000 1.010 87 G CA 0.470 45.652 45.100 0.136 0.000 0.736 87 G HN 1.130 nan 8.290 nan 0.000 0.513 88 F N 0.459 120.431 119.950 0.036 0.000 2.495 88 F HA 0.589 5.117 4.527 0.001 0.000 0.365 88 F C 1.246 177.050 175.800 0.007 0.000 1.090 88 F CA -0.666 57.344 58.000 0.017 0.000 1.235 88 F CB 0.656 39.662 39.000 0.010 0.000 1.119 88 F HN 0.031 nan 8.300 nan 0.000 0.562 89 M N 4.908 124.156 119.600 -0.586 0.000 2.306 89 M HA 0.220 4.701 4.480 0.001 0.000 0.292 89 M C -0.219 175.782 176.300 -0.499 0.000 1.018 89 M CA 0.147 55.214 55.300 -0.389 0.000 1.007 89 M CB -0.195 32.244 32.600 -0.268 0.000 1.510 89 M HN 0.286 nan 8.290 nan 0.000 0.537 90 R N 1.142 121.115 120.500 -0.878 0.000 2.221 90 R HA 0.479 4.819 4.340 0.001 0.000 0.327 90 R C -0.258 175.976 176.300 -0.110 0.000 1.033 90 R CA -0.545 55.250 56.100 -0.507 0.000 0.887 90 R CB 0.185 30.197 30.300 -0.480 0.000 1.057 90 R HN 0.225 nan 8.270 nan 0.000 0.455 91 I N 4.348 124.893 120.570 -0.042 0.000 2.668 91 I HA -0.062 4.109 4.170 0.001 0.000 0.285 91 I C 0.578 176.759 176.117 0.105 0.000 1.168 91 I CA 0.325 61.657 61.300 0.054 0.000 1.424 91 I CB 0.202 38.221 38.000 0.031 0.000 1.377 91 I HN 0.228 nan 8.210 nan 0.000 0.560 92 L N 6.211 127.518 121.223 0.140 0.000 2.375 92 L HA 0.296 4.636 4.340 0.001 0.000 0.271 92 L C 0.738 177.687 176.870 0.130 0.000 1.107 92 L CA -0.368 54.542 54.840 0.117 0.000 0.806 92 L CB 1.281 43.412 42.059 0.120 0.000 1.146 92 L HN 0.715 nan 8.230 nan 0.000 0.447 93 S N 0.900 116.674 115.700 0.124 0.000 2.593 93 S HA 0.180 4.650 4.470 0.001 0.000 0.269 93 S C 1.272 175.970 174.600 0.164 0.000 1.334 93 S CA -0.225 58.054 58.200 0.131 0.000 1.015 93 S CB 1.326 64.598 63.200 0.120 0.000 0.912 93 S HN 0.793 nan 8.310 nan 0.000 0.541 94 G N 1.732 110.606 108.800 0.123 0.000 2.529 94 G HA2 -0.146 3.815 3.960 0.001 0.000 0.219 94 G HA3 -0.146 3.815 3.960 0.001 0.000 0.219 94 G C -1.007 173.963 174.900 0.118 0.000 1.177 94 G CA 1.040 46.205 45.100 0.109 0.000 0.773 94 G HN 0.680 nan 8.290 nan 0.000 0.573 95 P HA -0.074 nan 4.420 nan 0.000 0.216 95 P C 1.593 178.981 177.300 0.147 0.000 1.153 95 P CA 0.618 63.780 63.100 0.103 0.000 0.848 95 P CB -0.131 31.627 31.700 0.096 0.000 0.787 96 F N 0.213 120.213 119.950 0.084 0.000 2.102 96 F HA -0.190 4.337 4.527 0.001 0.000 0.298 96 F C 2.031 177.960 175.800 0.216 0.000 1.105 96 F CA 1.345 59.438 58.000 0.155 0.000 1.239 96 F CB -0.803 38.252 39.000 0.091 0.000 0.991 96 F HN -0.321 nan 8.300 nan 0.000 0.474 97 V N 0.410 120.531 119.914 0.346 0.000 2.332 97 V HA -0.359 3.761 4.120 0.001 0.000 0.248 97 V C 2.403 178.563 176.094 0.110 0.000 1.055 97 V CA 2.363 64.806 62.300 0.238 0.000 1.038 97 V CB -0.857 31.091 31.823 0.208 0.000 0.651 97 V HN 0.460 nan 8.190 nan 0.000 0.450 98 Q N 0.019 119.856 119.800 0.063 0.000 2.084 98 Q HA -0.274 4.066 4.340 0.001 0.000 0.202 98 Q C 2.403 178.353 176.000 -0.083 0.000 0.978 98 Q CA 2.141 57.941 55.803 -0.005 0.000 0.844 98 Q CB -0.130 28.606 28.738 -0.004 0.000 0.898 98 Q HN 0.647 nan 8.270 nan 0.000 0.426 99 K N -0.710 119.606 120.400 -0.139 0.000 2.097 99 K HA -0.161 4.159 4.320 0.001 0.000 0.205 99 K C 0.837 177.134 176.600 -0.505 0.000 1.050 99 K CA 1.337 57.422 56.287 -0.336 0.000 0.938 99 K CB -0.101 32.158 32.500 -0.403 0.000 0.718 99 K HN 0.272 nan 8.250 nan 0.000 0.442 100 W N 2.037 123.163 121.300 -0.290 0.000 3.388 100 W HA 0.203 4.863 4.660 0.000 0.000 0.324 100 W C -0.025 176.408 176.519 -0.143 0.000 1.250 100 W CA -0.668 56.524 57.345 -0.255 0.000 1.809 100 W CB -0.162 29.071 29.460 -0.379 0.000 1.083 100 W HN 0.074 nan 8.180 nan 0.000 0.685 101 N N 1.000 119.695 118.700 -0.007 0.000 2.359 101 N HA 0.061 4.802 4.740 0.001 0.000 0.261 101 N C 1.314 176.744 175.510 -0.134 0.000 1.267 101 N CA 1.500 54.520 53.050 -0.051 0.000 0.864 101 N CB 0.448 38.884 38.487 -0.084 0.000 1.063 101 N HN 0.378 nan 8.380 nan 0.000 0.474 102 G N 3.159 111.804 108.800 -0.257 0.000 2.179 102 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 102 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 102 G C 0.668 175.495 174.900 -0.122 0.000 0.977 102 G CA 0.118 44.897 45.100 -0.534 0.000 0.641 102 G HN 0.634 nan 8.290 nan 0.000 0.533 103 K N -1.069 119.402 120.400 0.119 0.000 2.477 103 K HA 0.387 4.707 4.320 0.001 0.000 0.208 103 K C 0.414 177.193 176.600 0.298 0.000 1.117 103 K CA -0.003 56.436 56.287 0.254 0.000 1.039 103 K CB 0.818 33.482 32.500 0.274 0.000 0.937 103 K HN 0.540 nan 8.250 nan 0.000 0.570 104 M N 1.980 121.766 119.600 0.309 0.000 2.197 104 M HA 0.408 4.888 4.480 0.001 0.000 0.301 104 M C -1.612 174.806 176.300 0.197 0.000 0.987 104 M CA -0.636 54.779 55.300 0.192 0.000 0.921 104 M CB 1.114 33.803 32.600 0.148 0.000 1.569 104 M HN -0.127 nan 8.290 nan 0.000 0.431 105 L N 2.972 124.251 121.223 0.093 0.000 2.330 105 L HA 0.710 5.050 4.340 0.001 0.000 0.271 105 L C -0.773 176.090 176.870 -0.012 0.000 1.013 105 L CA -1.026 53.816 54.840 0.003 0.000 0.816 105 L CB 1.896 43.978 42.059 0.039 0.000 1.287 105 L HN 0.700 nan 8.230 nan 0.000 0.435 106 N N 0.784 119.311 118.700 -0.288 0.000 2.262 106 N HA 0.591 5.331 4.740 0.001 0.000 0.295 106 N C -1.608 173.562 175.510 -0.568 0.000 1.161 106 N CA -0.545 52.302 53.050 -0.339 0.000 0.767 106 N CB 2.344 40.623 38.487 -0.346 0.000 1.499 106 N HN 0.617 nan 8.380 nan 0.000 0.476 107 I N 1.748 121.953 120.570 -0.609 0.000 2.354 107 I HA 0.366 4.536 4.170 0.001 0.000 0.292 107 I C -1.076 174.980 176.117 -0.102 0.000 0.989 107 I CA -0.396 60.574 61.300 -0.549 0.000 1.188 107 I CB 0.680 38.124 38.000 -0.927 0.000 1.342 107 I HN 0.707 nan 8.210 nan 0.000 0.457 108 H N 8.241 127.272 119.070 -0.064 0.000 2.489 108 H HA 0.564 5.121 4.556 0.001 0.000 0.343 108 H C -2.416 172.892 175.328 -0.033 0.000 1.086 108 H CA -2.308 53.736 56.048 -0.006 0.000 1.198 108 H CB 1.995 31.792 29.762 0.057 0.000 1.490 108 H HN 0.305 nan 8.280 nan 0.000 0.504 109 P HA 0.095 nan 4.420 nan 0.000 0.226 109 P C -1.080 176.019 177.300 -0.336 0.000 1.758 109 P CA 0.038 62.923 63.100 -0.358 0.000 0.896 109 P CB -0.306 31.158 31.700 -0.393 0.000 1.784 110 S N -0.416 115.201 115.700 -0.138 0.000 2.625 110 S HA 0.448 4.918 4.470 0.001 0.000 0.271 110 S C -0.818 173.886 174.600 0.173 0.000 1.161 110 S CA -0.915 57.361 58.200 0.127 0.000 0.820 110 S CB 0.853 64.240 63.200 0.312 0.000 1.137 110 S HN -0.026 nan 8.310 nan 0.000 0.470 111 L N 2.367 123.670 121.223 0.134 0.000 2.375 111 L HA 0.337 4.678 4.340 0.001 0.000 0.276 111 L C -0.224 176.648 176.870 0.004 0.000 1.162 111 L CA -0.484 54.394 54.840 0.062 0.000 0.991 111 L CB -0.243 41.838 42.059 0.037 0.000 1.315 111 L HN 0.551 nan 8.230 nan 0.000 0.431 112 L N 5.432 126.658 121.223 0.004 0.000 2.543 112 L HA 0.019 4.359 4.340 0.001 0.000 0.285 112 L C -0.897 175.915 176.870 -0.096 0.000 1.236 112 L CA -0.855 53.929 54.840 -0.093 0.000 0.871 112 L CB 0.319 42.274 42.059 -0.173 0.000 1.121 112 L HN 0.423 nan 8.230 nan 0.000 0.501 113 P HA 0.056 nan 4.420 nan 0.000 0.257 113 P C 0.070 177.251 177.300 -0.198 0.000 1.325 113 P CA -0.044 62.964 63.100 -0.153 0.000 0.850 113 P CB 0.417 32.043 31.700 -0.123 0.000 1.324 114 S N 0.876 116.413 115.700 -0.272 0.000 2.572 114 S HA 0.228 4.698 4.470 0.001 0.000 0.279 114 S C 0.044 174.430 174.600 -0.357 0.000 1.341 114 S CA -0.019 57.845 58.200 -0.560 0.000 1.043 114 S CB -0.571 62.061 63.200 -0.945 0.000 0.887 114 S HN 0.151 nan 8.310 nan 0.000 0.516 115 F N -0.376 119.586 119.950 0.021 0.000 2.983 115 F HA -0.186 4.342 4.527 0.001 0.000 0.288 115 F C 0.511 176.376 175.800 0.109 0.000 0.980 115 F CA -0.112 57.921 58.000 0.054 0.000 0.965 115 F CB -2.221 36.810 39.000 0.052 0.000 0.967 115 F HN 0.458 nan 8.300 nan 0.000 0.800 116 K N 0.658 121.114 120.400 0.093 0.000 2.414 116 K HA 0.478 4.798 4.320 0.001 0.000 0.272 116 K C 1.012 177.662 176.600 0.084 0.000 0.993 116 K CA 0.578 56.839 56.287 -0.043 0.000 0.964 116 K CB 0.494 32.934 32.500 -0.101 0.000 0.925 116 K HN 0.744 nan 8.250 nan 0.000 0.487 117 G N 0.105 108.960 108.800 0.092 0.000 2.525 117 G HA2 -0.215 3.745 3.960 0.001 0.000 0.685 117 G HA3 -0.215 3.745 3.960 0.001 0.000 0.685 117 G C 0.244 175.237 174.900 0.154 0.000 1.290 117 G CA -0.221 44.941 45.100 0.103 0.000 0.915 117 G HN 0.577 nan 8.290 nan 0.000 0.548 118 S N -0.810 114.931 115.700 0.067 0.000 2.593 118 S HA 0.102 4.572 4.470 0.001 0.000 0.217 118 S C 0.968 175.552 174.600 -0.027 0.000 0.966 118 S CA 1.042 59.257 58.200 0.025 0.000 0.914 118 S CB -0.130 63.073 63.200 0.005 0.000 0.776 118 S HN 1.579 nan 8.310 nan 0.000 0.523 119 N N 0.879 119.563 118.700 -0.026 0.000 2.598 119 N HA 0.458 5.198 4.740 0.001 0.000 0.309 119 N C 0.776 176.218 175.510 -0.113 0.000 1.645 119 N CA 0.080 53.093 53.050 -0.061 0.000 0.936 119 N CB 0.241 38.710 38.487 -0.030 0.000 1.323 119 N HN 0.223 nan 8.380 nan 0.000 0.497 120 A N 0.632 123.336 122.820 -0.194 0.000 1.940 120 A HA -0.221 4.099 4.320 0.001 0.000 0.219 120 A C 1.700 179.080 177.584 -0.340 0.000 1.176 120 A CA 1.249 53.152 52.037 -0.223 0.000 0.631 120 A CB -0.777 18.041 19.000 -0.304 0.000 0.814 120 A HN 0.467 nan 8.150 nan 0.000 0.446 121 H N -0.738 118.235 119.070 -0.161 0.000 2.321 121 H HA -0.124 4.432 4.556 0.001 0.000 0.300 121 H C 2.057 177.263 175.328 -0.204 0.000 1.087 121 H CA 1.631 57.573 56.048 -0.175 0.000 1.319 121 H CB -0.551 29.140 29.762 -0.118 0.000 1.379 121 H HN 0.780 nan 8.280 nan 0.000 0.501 122 E N 1.042 121.215 120.200 -0.045 0.000 2.085 122 E HA -0.202 4.148 4.350 0.001 0.000 0.194 122 E C 2.056 178.555 176.600 -0.168 0.000 0.994 122 E CA 1.037 57.389 56.400 -0.081 0.000 0.801 122 E CB 0.143 29.814 29.700 -0.049 0.000 0.743 122 E HN 0.526 nan 8.360 nan 0.000 0.453 123 Q N -0.110 119.537 119.800 -0.254 0.000 2.050 123 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 123 Q C 2.260 177.813 176.000 -0.746 0.000 0.980 123 Q CA 1.378 56.953 55.803 -0.381 0.000 0.840 123 Q CB -0.200 28.351 28.738 -0.312 0.000 0.898 123 Q HN 0.347 nan 8.270 nan 0.000 0.424 124 A N 0.985 123.162 122.820 -1.072 0.000 1.883 124 A HA -0.202 4.119 4.320 0.001 0.000 0.217 124 A C 2.091 179.470 177.584 -0.341 0.000 1.186 124 A CA 1.385 52.853 52.037 -0.948 0.000 0.624 124 A CB -0.794 17.900 19.000 -0.511 0.000 0.822 124 A HN 0.292 nan 8.150 nan 0.000 0.444 125 L N -0.896 120.193 121.223 -0.223 0.000 2.056 125 L HA -0.185 4.155 4.340 0.001 0.000 0.207 125 L C 2.620 179.438 176.870 -0.087 0.000 1.078 125 L CA 1.603 56.376 54.840 -0.112 0.000 0.749 125 L CB -0.654 41.356 42.059 -0.080 0.000 0.901 125 L HN 0.457 nan 8.230 nan 0.000 0.433 126 E N -0.364 119.775 120.200 -0.102 0.000 2.077 126 E HA -0.191 4.160 4.350 0.001 0.000 0.193 126 E C 2.089 178.673 176.600 -0.027 0.000 0.989 126 E CA 1.794 58.160 56.400 -0.057 0.000 0.800 126 E CB -0.169 29.500 29.700 -0.052 0.000 0.746 126 E HN 0.455 nan 8.360 nan 0.000 0.452 127 T N -0.818 113.718 114.554 -0.030 0.000 2.904 127 T HA -0.004 4.346 4.350 0.001 0.000 0.267 127 T C 1.328 176.061 174.700 0.056 0.000 1.059 127 T CA 1.033 63.167 62.100 0.057 0.000 1.137 127 T CB -0.054 68.931 68.868 0.195 0.000 0.879 127 T HN 0.470 nan 8.240 nan 0.000 0.467 128 G N 1.667 110.480 108.800 0.023 0.000 2.142 128 G HA2 -0.214 3.746 3.960 0.001 0.000 0.225 128 G HA3 -0.214 3.746 3.960 0.001 0.000 0.225 128 G C 0.273 175.203 174.900 0.049 0.000 1.015 128 G CA 0.005 45.120 45.100 0.025 0.000 0.716 128 G HN 0.936 nan 8.290 nan 0.000 0.508 129 V N -1.467 118.497 119.914 0.084 0.000 2.963 129 V HA 0.705 4.826 4.120 0.001 0.000 0.306 129 V C 1.426 177.558 176.094 0.064 0.000 1.077 129 V CA 1.238 63.602 62.300 0.107 0.000 1.124 129 V CB 1.196 33.144 31.823 0.207 0.000 0.987 129 V HN 1.065 nan 8.190 nan 0.000 0.487 130 T N -0.125 114.462 114.554 0.055 0.000 3.022 130 T HA 0.314 4.664 4.350 0.001 0.000 0.250 130 T C 0.310 175.035 174.700 0.041 0.000 1.060 130 T CA 0.168 62.290 62.100 0.037 0.000 1.013 130 T CB 0.104 68.987 68.868 0.026 0.000 0.982 130 T HN 0.635 nan 8.240 nan 0.000 0.508 131 V N 1.349 121.299 119.914 0.060 0.000 2.483 131 V HA 0.657 4.777 4.120 0.001 0.000 0.297 131 V C 0.048 176.203 176.094 0.101 0.000 1.027 131 V CA -0.574 61.764 62.300 0.063 0.000 0.855 131 V CB 1.536 33.388 31.823 0.048 0.000 0.995 131 V HN 0.457 nan 8.190 nan 0.000 0.424 132 T N 2.678 117.292 114.554 0.100 0.000 2.572 132 T HA 0.965 5.315 4.350 0.001 0.000 0.244 132 T C 0.037 174.797 174.700 0.100 0.000 0.860 132 T CA 0.246 62.432 62.100 0.143 0.000 1.125 132 T CB 1.751 70.718 68.868 0.165 0.000 1.491 132 T HN 1.257 nan 8.240 nan 0.000 0.532 133 G N -0.588 108.274 108.800 0.103 0.000 2.367 133 G HA2 0.422 4.382 3.960 0.001 0.000 0.272 133 G HA3 0.422 4.382 3.960 0.001 0.000 0.272 133 G C -0.968 173.970 174.900 0.063 0.000 1.271 133 G CA 0.054 45.196 45.100 0.071 0.000 0.893 133 G HN 1.511 nan 8.290 nan 0.000 0.485 134 C N -1.911 117.417 119.300 0.046 0.000 3.080 134 C HA 0.984 5.444 4.460 0.001 0.000 0.307 134 C C -0.239 174.778 174.990 0.045 0.000 1.311 134 C CA -0.662 58.374 59.018 0.031 0.000 1.533 134 C CB 1.230 28.972 27.740 0.002 0.000 1.970 134 C HN 1.065 nan 8.230 nan 0.000 0.467 135 T N 1.429 116.018 114.554 0.059 0.000 2.928 135 T HA 0.559 4.910 4.350 0.001 0.000 0.296 135 T C -0.720 174.015 174.700 0.060 0.000 1.000 135 T CA -0.303 61.844 62.100 0.078 0.000 0.989 135 T CB 1.510 70.443 68.868 0.109 0.000 1.005 135 T HN 0.747 nan 8.240 nan 0.000 0.442 136 V N 4.926 124.836 119.914 -0.005 0.000 2.407 136 V HA 0.594 4.714 4.120 0.001 0.000 0.278 136 V C -0.202 175.877 176.094 -0.025 0.000 1.037 136 V CA -0.663 61.570 62.300 -0.111 0.000 0.900 136 V CB 0.496 32.240 31.823 -0.132 0.000 0.983 136 V HN 1.085 nan 8.190 nan 0.000 0.459 137 H N 1.957 120.936 119.070 -0.150 0.000 2.961 137 H HA 0.691 5.247 4.556 0.001 0.000 0.371 137 H C -1.156 174.100 175.328 -0.120 0.000 1.190 137 H CA -1.104 54.870 56.048 -0.124 0.000 1.138 137 H CB 0.887 30.630 29.762 -0.031 0.000 1.816 137 H HN 0.313 nan 8.280 nan 0.000 0.551 138 F N 1.210 121.189 119.950 0.049 0.000 2.563 138 F HA 0.169 4.696 4.527 0.001 0.000 0.363 138 F C 0.440 176.278 175.800 0.063 0.000 1.123 138 F CA -0.204 57.809 58.000 0.022 0.000 1.307 138 F CB 0.534 39.566 39.000 0.053 0.000 1.115 138 F HN 0.340 nan 8.300 nan 0.000 0.592 139 V N 3.703 123.757 119.914 0.233 0.000 2.508 139 V HA 0.508 4.629 4.120 0.001 0.000 0.281 139 V C 0.451 176.674 176.094 0.215 0.000 1.041 139 V CA -0.408 62.012 62.300 0.200 0.000 1.016 139 V CB 0.378 32.291 31.823 0.151 0.000 0.984 139 V HN 0.908 nan 8.190 nan 0.000 0.478 140 A N 3.513 126.454 122.820 0.201 0.000 2.344 140 A HA 0.604 4.925 4.320 0.001 0.000 0.307 140 A C 0.964 178.622 177.584 0.123 0.000 1.151 140 A CA -0.507 51.614 52.037 0.140 0.000 0.842 140 A CB 0.945 20.013 19.000 0.114 0.000 1.350 140 A HN 0.807 nan 8.150 nan 0.000 0.459 141 E N 0.088 120.345 120.200 0.096 0.000 2.033 141 E HA -0.179 4.172 4.350 0.001 0.000 0.199 141 E C -0.397 176.246 176.600 0.072 0.000 1.011 141 E CA 1.463 57.914 56.400 0.085 0.000 0.815 141 E CB -0.103 29.637 29.700 0.066 0.000 0.755 141 E HN 0.695 nan 8.360 nan 0.000 0.451 142 D N 1.027 121.459 120.400 0.053 0.000 2.434 142 D HA 0.001 4.641 4.640 0.001 0.000 0.252 142 D C -0.520 175.801 176.300 0.035 0.000 1.185 142 D CA 0.118 54.138 54.000 0.033 0.000 0.886 142 D CB 0.914 41.722 40.800 0.014 0.000 1.148 142 D HN -0.128 nan 8.370 nan 0.000 0.483 143 V N 3.768 123.698 119.914 0.027 0.000 2.694 143 V HA -0.109 4.011 4.120 0.001 0.000 0.306 143 V C 0.761 176.831 176.094 -0.040 0.000 1.054 143 V CA 0.231 62.547 62.300 0.026 0.000 1.161 143 V CB 0.156 31.990 31.823 0.019 0.000 0.916 143 V HN 0.647 nan 8.190 nan 0.000 0.490 144 D N 2.905 123.277 120.400 -0.047 0.000 2.751 144 D HA -0.231 4.409 4.640 0.001 0.000 0.233 144 D C 0.728 176.804 176.300 -0.373 0.000 1.149 144 D CA 1.309 55.121 54.000 -0.313 0.000 0.682 144 D CB -0.777 39.751 40.800 -0.455 0.000 1.068 144 D HN 0.896 nan 8.370 nan 0.000 0.429 145 A N -0.800 121.906 122.820 -0.189 0.000 2.600 145 A HA 0.535 4.856 4.320 0.001 0.000 0.252 145 A C 1.257 178.823 177.584 -0.030 0.000 1.200 145 A CA 0.544 52.507 52.037 -0.123 0.000 0.981 145 A CB 0.661 19.624 19.000 -0.061 0.000 1.207 145 A HN 0.308 nan 8.150 nan 0.000 0.577 146 G N -0.513 108.328 108.800 0.068 0.000 2.651 146 G HA2 0.420 4.381 3.960 0.001 0.000 0.260 146 G HA3 0.420 4.381 3.960 0.001 0.000 0.260 146 G C -0.198 174.823 174.900 0.202 0.000 1.216 146 G CA -0.314 44.909 45.100 0.205 0.000 0.913 146 G HN 0.204 nan 8.290 nan 0.000 0.535 147 Q N -0.520 119.441 119.800 0.267 0.000 2.311 147 Q HA 0.139 4.479 4.340 0.001 0.000 0.272 147 Q C 0.266 176.407 176.000 0.235 0.000 1.012 147 Q CA 0.244 56.195 55.803 0.246 0.000 0.891 147 Q CB 1.561 30.474 28.738 0.292 0.000 1.201 147 Q HN 0.360 nan 8.270 nan 0.000 0.391 148 I N 3.436 124.096 120.570 0.149 0.000 2.496 148 I HA -0.023 4.147 4.170 0.001 0.000 0.285 148 I C 1.354 177.525 176.117 0.089 0.000 1.080 148 I CA 0.139 61.505 61.300 0.111 0.000 1.404 148 I CB 0.534 38.579 38.000 0.075 0.000 1.403 148 I HN 0.590 nan 8.210 nan 0.000 0.539 149 I N 5.883 126.458 120.570 0.009 0.000 2.681 149 I HA 0.147 4.317 4.170 0.001 0.000 0.247 149 I C 0.281 176.447 176.117 0.082 0.000 1.091 149 I CA 0.653 61.935 61.300 -0.030 0.000 1.442 149 I CB 0.217 38.073 38.000 -0.239 0.000 1.219 149 I HN 0.329 nan 8.210 nan 0.000 0.451 150 L N 0.165 121.422 121.223 0.058 0.000 2.424 150 L HA 0.494 4.835 4.340 0.001 0.000 0.258 150 L C -1.261 175.649 176.870 0.066 0.000 0.995 150 L CA -0.611 54.283 54.840 0.091 0.000 0.821 150 L CB 2.432 44.545 42.059 0.091 0.000 1.383 150 L HN 0.115 nan 8.230 nan 0.000 0.410 151 Q N 1.193 121.034 119.800 0.068 0.000 2.421 151 Q HA 0.530 4.870 4.340 0.001 0.000 0.280 151 Q C -1.591 174.439 176.000 0.050 0.000 1.085 151 Q CA -0.805 55.030 55.803 0.053 0.000 0.807 151 Q CB 3.643 32.410 28.738 0.048 0.000 1.405 151 Q HN 0.488 nan 8.270 nan 0.000 0.419 152 E N 0.600 120.826 120.200 0.044 0.000 2.278 152 E HA 0.587 4.937 4.350 0.001 0.000 0.272 152 E C -1.609 175.012 176.600 0.036 0.000 0.890 152 E CA -0.501 55.922 56.400 0.039 0.000 0.770 152 E CB 1.650 31.374 29.700 0.039 0.000 1.212 152 E HN 0.705 nan 8.360 nan 0.000 0.415 153 A N 2.906 125.745 122.820 0.033 0.000 2.388 153 A HA 0.540 4.861 4.320 0.001 0.000 0.257 153 A C -0.650 176.952 177.584 0.029 0.000 1.095 153 A CA -0.315 51.742 52.037 0.033 0.000 0.791 153 A CB 0.836 19.853 19.000 0.028 0.000 1.029 153 A HN 0.364 nan 8.150 nan 0.000 0.489 154 V N 4.595 124.529 119.914 0.033 0.000 2.623 154 V HA 0.421 4.542 4.120 0.001 0.000 0.304 154 V C -2.383 173.726 176.094 0.025 0.000 1.054 154 V CA -1.376 60.938 62.300 0.023 0.000 0.882 154 V CB 2.158 33.993 31.823 0.020 0.000 1.002 154 V HN 0.887 nan 8.190 nan 0.000 0.424 155 P HA 0.226 nan 4.420 nan 0.000 0.275 155 P C -0.720 176.584 177.300 0.007 0.000 1.228 155 P CA -0.041 63.067 63.100 0.013 0.000 0.786 155 P CB 1.336 33.040 31.700 0.006 0.000 0.927 156 V N 4.090 124.010 119.914 0.011 0.000 2.407 156 V HA 0.215 4.336 4.120 0.001 0.000 0.278 156 V C 0.816 176.907 176.094 -0.006 0.000 1.037 156 V CA -0.407 61.893 62.300 -0.001 0.000 0.900 156 V CB 0.761 32.588 31.823 0.007 0.000 0.983 156 V HN 0.448 nan 8.190 nan 0.000 0.459 157 K N 4.309 124.699 120.400 -0.016 0.000 2.143 157 K HA 0.512 4.833 4.320 0.001 0.000 0.272 157 K C -0.048 176.543 176.600 -0.016 0.000 1.001 157 K CA -0.768 55.510 56.287 -0.014 0.000 0.915 157 K CB 1.475 33.964 32.500 -0.018 0.000 1.047 157 K HN 0.537 nan 8.250 nan 0.000 0.458 158 R N 0.290 120.783 120.500 -0.011 0.000 2.522 158 R HA -0.001 4.339 4.340 0.001 0.000 0.284 158 R C 0.959 177.250 176.300 -0.016 0.000 1.032 158 R CA 1.140 57.233 56.100 -0.012 0.000 1.049 158 R CB 0.105 30.400 30.300 -0.008 0.000 0.956 158 R HN 1.045 nan 8.270 nan 0.000 0.422 159 G N 2.119 110.908 108.800 -0.018 0.000 2.176 159 G HA2 -0.247 3.713 3.960 0.001 0.000 0.253 159 G HA3 -0.247 3.713 3.960 0.001 0.000 0.253 159 G C -0.148 174.736 174.900 -0.027 0.000 0.979 159 G CA -0.047 45.041 45.100 -0.020 0.000 0.641 159 G HN 0.625 nan 8.290 nan 0.000 0.530 160 D N 1.736 122.117 120.400 -0.032 0.000 2.488 160 D HA 0.433 5.074 4.640 0.001 0.000 0.238 160 D C 1.387 177.658 176.300 -0.048 0.000 1.138 160 D CA 1.406 55.379 54.000 -0.044 0.000 0.873 160 D CB 0.950 41.720 40.800 -0.051 0.000 1.183 160 D HN 0.555 nan 8.370 nan 0.000 0.458 161 T N -1.820 112.701 114.554 -0.056 0.000 2.937 161 T HA 0.315 4.666 4.350 0.001 0.000 0.283 161 T C 1.544 176.196 174.700 -0.080 0.000 1.012 161 T CA -0.903 61.164 62.100 -0.056 0.000 0.997 161 T CB 0.789 69.629 68.868 -0.046 0.000 1.136 161 T HN 0.028 nan 8.240 nan 0.000 0.551 162 V N 1.159 121.032 119.914 -0.069 0.000 2.332 162 V HA -0.159 3.961 4.120 0.001 0.000 0.248 162 V C 3.109 179.115 176.094 -0.146 0.000 1.055 162 V CA 2.495 64.745 62.300 -0.083 0.000 1.038 162 V CB -1.635 30.174 31.823 -0.023 0.000 0.651 162 V HN 1.062 nan 8.190 nan 0.000 0.450 163 A N 0.652 123.413 122.820 -0.098 0.000 1.877 163 A HA -0.242 4.078 4.320 0.001 0.000 0.216 163 A C 2.525 180.038 177.584 -0.118 0.000 1.186 163 A CA 2.735 54.715 52.037 -0.096 0.000 0.620 163 A CB -1.013 17.952 19.000 -0.057 0.000 0.822 163 A HN 0.654 nan 8.150 nan 0.000 0.443 164 T N -2.127 112.362 114.554 -0.107 0.000 2.812 164 T HA -0.085 4.266 4.350 0.001 0.000 0.264 164 T C 1.800 176.415 174.700 -0.141 0.000 1.042 164 T CA 1.392 63.431 62.100 -0.102 0.000 1.140 164 T CB -0.509 68.316 68.868 -0.071 0.000 0.870 164 T HN 0.191 nan 8.240 nan 0.000 0.445 165 L N 1.610 122.725 121.223 -0.181 0.000 2.046 165 L HA 0.087 4.427 4.340 0.001 0.000 0.208 165 L C 2.789 179.417 176.870 -0.403 0.000 1.077 165 L CA 1.950 56.650 54.840 -0.233 0.000 0.747 165 L CB -1.228 40.703 42.059 -0.214 0.000 0.896 165 L HN 0.399 nan 8.230 nan 0.000 0.432 166 S N -0.900 114.447 115.700 -0.588 0.000 2.370 166 S HA -0.258 4.212 4.470 0.001 0.000 0.226 166 S C 2.023 176.461 174.600 -0.270 0.000 1.033 166 S CA 1.550 59.352 58.200 -0.663 0.000 1.011 166 S CB -0.333 62.606 63.200 -0.434 0.000 0.852 166 S HN 0.618 nan 8.310 nan 0.000 0.457 167 E N 1.178 121.265 120.200 -0.188 0.000 2.077 167 E HA -0.077 4.273 4.350 0.001 0.000 0.193 167 E C 2.227 178.754 176.600 -0.121 0.000 0.989 167 E CA 1.219 57.546 56.400 -0.121 0.000 0.800 167 E CB -0.299 29.349 29.700 -0.086 0.000 0.746 167 E HN 0.492 nan 8.360 nan 0.000 0.452 168 R N -0.527 119.901 120.500 -0.119 0.000 2.075 168 R HA -0.074 4.267 4.340 0.001 0.000 0.232 168 R C 2.134 178.383 176.300 -0.085 0.000 1.126 168 R CA 1.372 57.418 56.100 -0.090 0.000 0.963 168 R CB -0.139 30.118 30.300 -0.072 0.000 0.858 168 R HN 0.142 nan 8.270 nan 0.000 0.435 169 V N 1.196 121.058 119.914 -0.086 0.000 2.427 169 V HA -0.209 3.911 4.120 0.001 0.000 0.248 169 V C 2.360 178.409 176.094 -0.075 0.000 1.051 169 V CA 1.630 63.910 62.300 -0.033 0.000 1.048 169 V CB -0.465 31.402 31.823 0.073 0.000 0.666 169 V HN 0.354 nan 8.190 nan 0.000 0.456 170 K N 0.016 120.341 120.400 -0.124 0.000 2.074 170 K HA -0.201 4.120 4.320 0.001 0.000 0.209 170 K C 2.092 178.393 176.600 -0.497 0.000 1.048 170 K CA 1.648 57.786 56.287 -0.248 0.000 0.926 170 K CB -0.251 32.123 32.500 -0.211 0.000 0.713 170 K HN 0.407 nan 8.250 nan 0.000 0.444 171 L N -0.009 121.014 121.223 -0.332 0.000 2.083 171 L HA -0.185 4.155 4.340 0.001 0.000 0.209 171 L C 2.580 179.377 176.870 -0.122 0.000 1.083 171 L CA 1.229 55.917 54.840 -0.253 0.000 0.752 171 L CB -0.570 41.428 42.059 -0.102 0.000 0.899 171 L HN 0.256 nan 8.230 nan 0.000 0.433 172 A N -0.094 122.680 122.820 -0.078 0.000 1.898 172 A HA -0.181 4.139 4.320 0.001 0.000 0.216 172 A C 2.162 179.760 177.584 0.023 0.000 1.181 172 A CA 1.295 53.327 52.037 -0.009 0.000 0.620 172 A CB -0.368 18.632 19.000 0.001 0.000 0.819 172 A HN 0.418 nan 8.150 nan 0.000 0.442 173 E N -0.736 119.462 120.200 -0.004 0.000 2.097 173 E HA -0.251 4.100 4.350 0.001 0.000 0.196 173 E C 1.876 178.620 176.600 0.240 0.000 1.000 173 E CA 1.503 57.950 56.400 0.079 0.000 0.804 173 E CB -0.354 29.379 29.700 0.056 0.000 0.740 173 E HN 0.704 nan 8.360 nan 0.000 0.454 174 H N 0.501 119.628 119.070 0.096 0.000 2.457 174 H HA -0.046 4.510 4.556 0.001 0.000 0.297 174 H C 1.846 177.223 175.328 0.082 0.000 1.092 174 H CA 1.047 57.149 56.048 0.090 0.000 1.309 174 H CB -0.043 29.753 29.762 0.057 0.000 1.382 174 H HN 0.053 nan 8.280 nan 0.000 0.535 175 K N 0.101 120.616 120.400 0.191 0.000 2.021 175 K HA 0.029 4.349 4.320 0.001 0.000 0.205 175 K C 2.185 178.862 176.600 0.130 0.000 1.047 175 K CA 1.160 57.525 56.287 0.129 0.000 0.943 175 K CB 0.075 32.629 32.500 0.091 0.000 0.725 175 K HN 0.333 nan 8.250 nan 0.000 0.439 176 I N -2.349 118.303 120.570 0.136 0.000 2.716 176 I HA -0.029 4.142 4.170 0.001 0.000 0.259 176 I C 1.898 178.134 176.117 0.198 0.000 1.172 176 I CA 0.669 62.047 61.300 0.131 0.000 1.478 176 I CB -0.164 37.890 38.000 0.089 0.000 1.104 176 I HN -0.069 nan 8.210 nan 0.000 0.439 177 F N 3.381 123.353 119.950 0.037 0.000 2.084 177 F HA 0.088 4.616 4.527 0.001 0.000 0.296 177 F C -0.483 175.314 175.800 -0.005 0.000 1.111 177 F CA 0.855 58.862 58.000 0.013 0.000 1.224 177 F CB -1.955 37.063 39.000 0.031 0.000 0.991 177 F HN 0.082 nan 8.300 nan 0.000 0.471 178 P HA -0.084 nan 4.420 nan 0.000 0.217 178 P C 1.578 178.895 177.300 0.028 0.000 1.150 178 P CA 2.178 65.275 63.100 -0.005 0.000 0.832 178 P CB -0.320 31.375 31.700 -0.007 0.000 0.787 179 A N 0.222 123.084 122.820 0.071 0.000 1.902 179 A HA -0.083 4.238 4.320 0.001 0.000 0.217 179 A C 2.345 179.956 177.584 0.045 0.000 1.181 179 A CA 2.091 54.165 52.037 0.061 0.000 0.623 179 A CB -1.555 17.495 19.000 0.083 0.000 0.818 179 A HN 0.202 nan 8.150 nan 0.000 0.443 180 A N -0.433 122.426 122.820 0.064 0.000 1.898 180 A HA 0.013 4.333 4.320 0.001 0.000 0.216 180 A C 2.105 179.676 177.584 -0.021 0.000 1.181 180 A CA 1.637 53.682 52.037 0.014 0.000 0.620 180 A CB -0.656 18.369 19.000 0.042 0.000 0.819 180 A HN 0.728 nan 8.150 nan 0.000 0.442 181 L N -0.326 120.899 121.223 0.004 0.000 2.013 181 L HA -0.236 4.104 4.340 0.001 0.000 0.212 181 L C 2.350 179.195 176.870 -0.043 0.000 1.073 181 L CA 2.377 57.188 54.840 -0.048 0.000 0.753 181 L CB -0.738 41.247 42.059 -0.123 0.000 0.890 181 L HN 0.374 nan 8.230 nan 0.000 0.432 182 Q N -0.449 119.332 119.800 -0.031 0.000 2.084 182 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 182 Q C 2.402 178.382 176.000 -0.033 0.000 0.978 182 Q CA 1.882 57.671 55.803 -0.023 0.000 0.844 182 Q CB -0.473 28.261 28.738 -0.006 0.000 0.898 182 Q HN 0.572 nan 8.270 nan 0.000 0.426 183 L N -0.287 120.903 121.223 -0.056 0.000 2.046 183 L HA -0.175 4.165 4.340 0.001 0.000 0.208 183 L C 2.413 179.210 176.870 -0.122 0.000 1.077 183 L CA 0.922 55.688 54.840 -0.123 0.000 0.747 183 L CB -0.509 41.419 42.059 -0.219 0.000 0.896 183 L HN 0.033 nan 8.230 nan 0.000 0.432 184 V N -0.284 119.581 119.914 -0.082 0.000 2.379 184 V HA -0.177 3.943 4.120 0.001 0.000 0.245 184 V C 2.687 178.785 176.094 0.006 0.000 1.044 184 V CA 1.579 63.872 62.300 -0.012 0.000 1.036 184 V CB -0.753 31.097 31.823 0.045 0.000 0.664 184 V HN 0.443 nan 8.190 nan 0.000 0.453 185 A N 0.880 123.697 122.820 -0.005 0.000 1.933 185 A HA -0.183 4.138 4.320 0.001 0.000 0.218 185 A C 2.437 180.020 177.584 -0.003 0.000 1.175 185 A CA 2.132 54.169 52.037 0.001 0.000 0.628 185 A CB -0.618 18.376 19.000 -0.009 0.000 0.814 185 A HN 0.678 nan 8.150 nan 0.000 0.444 186 S N -2.100 113.593 115.700 -0.013 0.000 2.527 186 S HA 0.354 4.824 4.470 0.001 0.000 0.222 186 S C 1.467 176.060 174.600 -0.011 0.000 0.985 186 S CA 1.094 59.289 58.200 -0.009 0.000 0.921 186 S CB -0.266 62.930 63.200 -0.006 0.000 0.772 186 S HN 1.922 nan 8.310 nan 0.000 0.529 187 G N 0.448 109.236 108.800 -0.019 0.000 2.159 187 G HA2 -0.303 3.658 3.960 0.001 0.000 0.256 187 G HA3 -0.303 3.658 3.960 0.001 0.000 0.256 187 G C 0.735 175.610 174.900 -0.041 0.000 0.977 187 G CA 0.579 45.666 45.100 -0.022 0.000 0.652 187 G HN 0.499 nan 8.290 nan 0.000 0.531 188 T N -0.635 113.879 114.554 -0.067 0.000 2.746 188 T HA 0.163 4.513 4.350 0.001 0.000 0.267 188 T C 1.162 175.718 174.700 -0.239 0.000 1.039 188 T CA 1.565 63.608 62.100 -0.095 0.000 1.142 188 T CB 0.184 68.997 68.868 -0.091 0.000 0.866 188 T HN 0.392 nan 8.240 nan 0.000 0.444 189 V N 1.311 121.035 119.914 -0.317 0.000 2.555 189 V HA 0.483 4.604 4.120 0.001 0.000 0.302 189 V C -0.612 175.418 176.094 -0.106 0.000 1.038 189 V CA -0.793 61.262 62.300 -0.409 0.000 0.887 189 V CB 1.974 33.408 31.823 -0.647 0.000 0.991 189 V HN 0.270 nan 8.190 nan 0.000 0.434 190 Q N 2.219 121.991 119.800 -0.047 0.000 2.421 190 Q HA 0.529 4.869 4.340 0.001 0.000 0.280 190 Q C -1.423 174.576 176.000 -0.000 0.000 1.085 190 Q CA -1.038 54.770 55.803 0.008 0.000 0.807 190 Q CB 3.054 31.771 28.738 -0.034 0.000 1.405 190 Q HN 0.608 nan 8.270 nan 0.000 0.419 191 L N 1.861 122.956 121.223 -0.213 0.000 2.369 191 L HA 0.383 4.724 4.340 0.001 0.000 0.279 191 L C 0.307 177.083 176.870 -0.158 0.000 1.108 191 L CA 0.588 55.249 54.840 -0.297 0.000 0.852 191 L CB 0.349 41.984 42.059 -0.707 0.000 1.169 191 L HN 0.732 nan 8.230 nan 0.000 0.452 192 G N 3.269 112.027 108.800 -0.071 0.000 2.508 192 G HA2 0.143 4.104 3.960 0.001 0.000 0.278 192 G HA3 0.143 4.104 3.960 0.001 0.000 0.278 192 G C 0.451 175.321 174.900 -0.049 0.000 1.389 192 G CA -0.225 44.849 45.100 -0.043 0.000 1.050 192 G HN 0.733 nan 8.290 nan 0.000 0.522 193 E N 0.270 120.451 120.200 -0.031 0.000 2.017 193 E HA -0.195 4.156 4.350 0.001 0.000 0.193 193 E C 2.341 178.927 176.600 -0.024 0.000 0.997 193 E CA 1.547 57.929 56.400 -0.030 0.000 0.804 193 E CB -0.094 29.595 29.700 -0.019 0.000 0.757 193 E HN 0.578 nan 8.360 nan 0.000 0.448 194 N N 0.021 118.714 118.700 -0.011 0.000 2.588 194 N HA -0.100 4.640 4.740 0.001 0.000 0.190 194 N C 1.120 176.627 175.510 -0.006 0.000 1.094 194 N CA 1.285 54.332 53.050 -0.004 0.000 0.921 194 N CB -0.331 38.160 38.487 0.007 0.000 0.959 194 N HN 0.303 nan 8.380 nan 0.000 0.448 195 G N -1.342 107.447 108.800 -0.017 0.000 2.141 195 G HA2 -0.253 3.707 3.960 0.001 0.000 0.242 195 G HA3 -0.253 3.707 3.960 0.001 0.000 0.242 195 G C -0.243 174.659 174.900 0.002 0.000 0.982 195 G CA 0.153 45.239 45.100 -0.024 0.000 0.662 195 G HN 0.407 nan 8.290 nan 0.000 0.527 196 K N 0.142 120.554 120.400 0.020 0.000 2.095 196 K HA 0.529 4.850 4.320 0.001 0.000 0.252 196 K C 0.748 177.397 176.600 0.082 0.000 0.977 196 K CA -1.005 55.317 56.287 0.057 0.000 0.900 196 K CB 1.322 33.857 32.500 0.059 0.000 1.060 196 K HN 0.075 nan 8.250 nan 0.000 0.449 197 I N 1.724 122.377 120.570 0.137 0.000 2.587 197 I HA -0.082 4.089 4.170 0.001 0.000 0.284 197 I C 0.449 176.669 176.117 0.171 0.000 1.134 197 I CA -0.044 61.362 61.300 0.176 0.000 1.410 197 I CB 0.084 38.219 38.000 0.225 0.000 1.392 197 I HN 0.478 nan 8.210 nan 0.000 0.545 198 C N 8.597 127.962 119.300 0.109 0.000 2.298 198 C HA 0.455 4.916 4.460 0.001 0.000 0.323 198 C C -0.474 174.562 174.990 0.077 0.000 1.284 198 C CA -0.728 58.362 59.018 0.121 0.000 1.577 198 C CB -0.165 27.613 27.740 0.063 0.000 2.249 198 C HN 0.731 nan 8.230 nan 0.000 0.497 199 W N 6.260 127.591 121.300 0.051 0.000 2.357 199 W HA 0.475 5.135 4.660 0.000 0.000 0.317 199 W C 0.377 176.917 176.519 0.035 0.000 1.101 199 W CA -0.289 57.084 57.345 0.046 0.000 1.380 199 W CB 0.633 30.116 29.460 0.038 0.000 1.266 199 W HN 0.561 nan 8.180 nan 0.000 0.419 200 V N 0.000 120.003 119.914 0.148 0.000 2.409 200 V HA 0.000 4.120 4.120 0.001 0.000 0.244 200 V CA 0.000 62.360 62.300 0.100 0.000 1.235 200 V CB 0.000 31.849 31.823 0.043 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556