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 1rbq_1_D 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 R N 1.108 121.628 120.500 0.034 0.000 2.254 2 R HA 0.593 4.933 4.340 -0.000 0.000 0.318 2 R C -0.756 175.561 176.300 0.028 0.000 1.031 2 R CA -0.472 55.650 56.100 0.038 0.000 0.905 2 R CB 1.669 32.008 30.300 0.066 0.000 1.050 2 R HN 0.423 nan 8.270 nan 0.000 0.456 3 V N 2.145 122.053 119.914 -0.010 0.000 2.555 3 V HA 0.601 4.721 4.120 -0.000 0.000 0.302 3 V C -0.117 175.921 176.094 -0.095 0.000 1.038 3 V CA -0.903 61.366 62.300 -0.052 0.000 0.887 3 V CB 1.814 33.590 31.823 -0.079 0.000 0.991 3 V HN 0.898 nan 8.190 nan 0.000 0.434 4 A N 4.122 126.856 122.820 -0.142 0.000 2.317 4 A HA 0.845 5.165 4.320 -0.000 0.000 0.327 4 A C -0.759 176.696 177.584 -0.215 0.000 1.178 4 A CA -0.528 51.386 52.037 -0.206 0.000 0.817 4 A CB 1.387 20.229 19.000 -0.264 0.000 1.189 4 A HN 0.686 nan 8.150 nan 0.000 0.489 5 V N 3.751 123.540 119.914 -0.209 0.000 2.384 5 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 5 V C -0.249 175.723 176.094 -0.204 0.000 1.020 5 V CA -0.284 61.903 62.300 -0.189 0.000 0.850 5 V CB 1.060 32.789 31.823 -0.156 0.000 0.987 5 V HN 0.739 nan 8.190 nan 0.000 0.436 6 L N 6.673 127.747 121.223 -0.249 0.000 2.295 6 L HA 0.725 5.065 4.340 -0.000 0.000 0.285 6 L C -0.221 176.608 176.870 -0.068 0.000 1.035 6 L CA -0.436 54.200 54.840 -0.341 0.000 0.806 6 L CB 1.326 42.832 42.059 -0.921 0.000 1.214 6 L HN 0.664 nan 8.230 nan 0.000 0.426 7 I N -1.178 119.454 120.570 0.104 0.000 3.042 7 I HA 0.586 4.756 4.170 -0.000 0.000 0.310 7 I C -0.001 176.320 176.117 0.340 0.000 1.117 7 I CA -0.537 60.897 61.300 0.223 0.000 1.003 7 I CB 2.440 40.504 38.000 0.107 0.000 1.228 7 I HN 0.408 nan 8.210 nan 0.000 0.443 8 S N 0.842 116.674 115.700 0.219 0.000 2.687 8 S HA 0.529 4.999 4.470 -0.000 0.000 0.247 8 S C 0.411 175.057 174.600 0.077 0.000 1.050 8 S CA 0.148 58.422 58.200 0.124 0.000 1.063 8 S CB 1.067 64.266 63.200 -0.002 0.000 1.039 8 S HN 1.033 nan 8.310 nan 0.000 0.580 9 G N 1.769 110.615 108.800 0.078 0.000 3.495 9 G HA2 0.236 4.196 3.960 -0.000 0.000 0.178 9 G HA3 0.236 4.196 3.960 -0.000 0.000 0.178 9 G C 0.736 175.668 174.900 0.054 0.000 1.262 9 G CA 0.472 45.605 45.100 0.056 0.000 1.096 9 G HN 0.223 nan 8.290 nan 0.000 0.727 10 T N -1.175 113.410 114.554 0.051 0.000 3.160 10 T HA 0.350 4.700 4.350 -0.000 0.000 0.257 10 T C 1.729 176.460 174.700 0.050 0.000 1.147 10 T CA 1.209 63.337 62.100 0.046 0.000 1.064 10 T CB -0.223 68.672 68.868 0.044 0.000 0.949 10 T HN 2.186 nan 8.240 nan 0.000 0.526 11 G N 1.438 110.276 108.800 0.062 0.000 2.295 11 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.287 11 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.287 11 G C 0.065 175.008 174.900 0.073 0.000 1.055 11 G CA 0.329 45.465 45.100 0.060 0.000 0.922 11 G HN 0.943 nan 8.290 nan 0.000 0.503 12 S N 0.225 115.985 115.700 0.101 0.000 2.563 12 S HA 0.295 4.765 4.470 -0.000 0.000 0.294 12 S C 1.652 176.362 174.600 0.183 0.000 1.279 12 S CA 0.979 59.264 58.200 0.142 0.000 1.069 12 S CB 0.076 63.358 63.200 0.136 0.000 0.828 12 S HN 0.909 nan 8.310 nan 0.000 0.497 13 N N 1.024 119.851 118.700 0.211 0.000 2.972 13 N HA -0.202 4.538 4.740 -0.000 0.000 0.225 13 N C 0.574 176.089 175.510 0.009 0.000 0.883 13 N CA 1.115 54.276 53.050 0.185 0.000 1.010 13 N CB -1.372 37.352 38.487 0.394 0.000 1.052 13 N HN 0.584 nan 8.380 nan 0.000 0.598 14 L N 2.078 123.297 121.223 -0.007 0.000 2.017 14 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 14 L C 2.548 179.360 176.870 -0.096 0.000 1.073 14 L CA 2.429 57.228 54.840 -0.068 0.000 0.745 14 L CB -0.669 41.366 42.059 -0.040 0.000 0.894 14 L HN 0.179 nan 8.230 nan 0.000 0.432 15 Q N -0.328 119.416 119.800 -0.093 0.000 2.084 15 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 15 Q C 2.193 178.106 176.000 -0.145 0.000 0.978 15 Q CA 2.101 57.837 55.803 -0.111 0.000 0.844 15 Q CB -0.532 28.142 28.738 -0.107 0.000 0.898 15 Q HN 0.622 nan 8.270 nan 0.000 0.426 16 A N 0.066 122.764 122.820 -0.204 0.000 1.908 16 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 16 A C 2.117 179.623 177.584 -0.130 0.000 1.181 16 A CA 1.548 53.473 52.037 -0.186 0.000 0.627 16 A CB -0.851 18.027 19.000 -0.203 0.000 0.818 16 A HN 0.452 nan 8.150 nan 0.000 0.445 17 L N -0.707 120.420 121.223 -0.160 0.000 2.017 17 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 17 L C 2.544 179.327 176.870 -0.144 0.000 1.073 17 L CA 1.379 56.098 54.840 -0.201 0.000 0.745 17 L CB -0.561 41.309 42.059 -0.315 0.000 0.894 17 L HN 0.402 nan 8.230 nan 0.000 0.432 18 I N -0.130 120.367 120.570 -0.121 0.000 2.127 18 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 18 I C 2.204 178.278 176.117 -0.072 0.000 1.075 18 I CA 1.419 62.665 61.300 -0.090 0.000 1.334 18 I CB -0.484 37.471 38.000 -0.076 0.000 1.040 18 I HN 0.277 nan 8.210 nan 0.000 0.405 19 D N 0.295 120.652 120.400 -0.072 0.000 2.104 19 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 19 D C 2.279 178.551 176.300 -0.047 0.000 0.994 19 D CA 1.709 55.675 54.000 -0.055 0.000 0.830 19 D CB -0.399 40.366 40.800 -0.058 0.000 0.959 19 D HN 0.217 nan 8.370 nan 0.000 0.452 20 S N 0.014 115.681 115.700 -0.055 0.000 2.359 20 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 20 S C 2.089 176.663 174.600 -0.043 0.000 1.039 20 S CA 2.682 60.855 58.200 -0.045 0.000 1.042 20 S CB -0.586 62.582 63.200 -0.055 0.000 0.915 20 S HN 0.461 nan 8.310 nan 0.000 0.439 21 T N -0.459 114.062 114.554 -0.056 0.000 3.007 21 T HA 0.052 4.402 4.350 -0.000 0.000 0.270 21 T C 1.630 176.310 174.700 -0.033 0.000 1.107 21 T CA 0.654 62.726 62.100 -0.047 0.000 1.118 21 T CB -0.421 68.413 68.868 -0.057 0.000 0.889 21 T HN 0.447 nan 8.240 nan 0.000 0.506 22 R N 0.993 121.473 120.500 -0.032 0.000 2.317 22 R HA 0.249 4.589 4.340 -0.000 0.000 0.208 22 R C 0.381 176.671 176.300 -0.018 0.000 0.914 22 R CA 0.010 56.096 56.100 -0.023 0.000 1.060 22 R CB 0.223 30.508 30.300 -0.024 0.000 1.015 22 R HN 0.603 nan 8.270 nan 0.000 0.498 23 E N 2.560 122.750 120.200 -0.017 0.000 2.383 23 E HA 0.091 4.441 4.350 -0.000 0.000 0.264 23 E C -2.157 174.439 176.600 -0.008 0.000 1.050 23 E CA -1.785 54.608 56.400 -0.011 0.000 0.896 23 E CB 0.442 30.137 29.700 -0.009 0.000 0.982 23 E HN -0.018 nan 8.360 nan 0.000 0.424 24 P HA -0.041 nan 4.420 nan 0.000 0.271 24 P C -0.266 177.033 177.300 -0.001 0.000 1.218 24 P CA 0.189 63.287 63.100 -0.002 0.000 0.780 24 P CB 0.587 32.287 31.700 -0.000 0.000 0.901 25 N N -2.166 116.534 118.700 0.000 0.000 2.984 25 N HA -0.142 4.598 4.740 -0.000 0.000 0.227 25 N C 0.062 175.572 175.510 -0.001 0.000 0.903 25 N CA 0.552 53.603 53.050 0.002 0.000 0.995 25 N CB -1.127 37.363 38.487 0.006 0.000 1.065 25 N HN 0.534 nan 8.380 nan 0.000 0.585 26 S N -0.235 115.462 115.700 -0.005 0.000 2.572 26 S HA 0.302 4.772 4.470 -0.000 0.000 0.279 26 S C 1.068 175.663 174.600 -0.010 0.000 1.341 26 S CA 0.245 58.439 58.200 -0.010 0.000 1.043 26 S CB 1.248 64.439 63.200 -0.016 0.000 0.887 26 S HN 0.243 nan 8.310 nan 0.000 0.516 27 S N 2.357 118.049 115.700 -0.013 0.000 2.539 27 S HA 0.474 4.944 4.470 -0.000 0.000 0.221 27 S C 0.165 174.758 174.600 -0.012 0.000 0.987 27 S CA 0.018 58.212 58.200 -0.010 0.000 0.929 27 S CB 0.417 63.611 63.200 -0.010 0.000 0.832 27 S HN 0.876 nan 8.310 nan 0.000 0.492 28 A N 1.843 124.651 122.820 -0.020 0.000 2.413 28 A HA 0.780 5.100 4.320 -0.000 0.000 0.307 28 A C -1.060 176.508 177.584 -0.027 0.000 1.087 28 A CA -0.864 51.158 52.037 -0.025 0.000 0.750 28 A CB 1.220 20.196 19.000 -0.041 0.000 1.296 28 A HN 0.306 nan 8.150 nan 0.000 0.423 29 Q N 1.033 120.819 119.800 -0.024 0.000 2.331 29 Q HA 0.686 5.026 4.340 -0.000 0.000 0.272 29 Q C -1.477 174.503 176.000 -0.033 0.000 1.062 29 Q CA -0.610 55.178 55.803 -0.024 0.000 0.806 29 Q CB 1.849 30.583 28.738 -0.007 0.000 1.312 29 Q HN 0.583 nan 8.270 nan 0.000 0.431 30 I N 2.652 123.193 120.570 -0.048 0.000 2.337 30 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 30 I C -0.006 176.087 176.117 -0.040 0.000 1.046 30 I CA -0.132 61.129 61.300 -0.064 0.000 1.324 30 I CB 0.671 38.617 38.000 -0.091 0.000 1.409 30 I HN 0.734 nan 8.210 nan 0.000 0.494 31 D N 6.291 126.670 120.400 -0.034 0.000 2.423 31 D HA 0.338 4.978 4.640 -0.000 0.000 0.208 31 D C 0.230 176.490 176.300 -0.067 0.000 1.068 31 D CA 0.668 54.681 54.000 0.022 0.000 0.860 31 D CB 1.756 42.626 40.800 0.117 0.000 0.992 31 D HN 0.373 nan 8.370 nan 0.000 0.504 32 I N 0.549 121.001 120.570 -0.196 0.000 2.785 32 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 32 I C -1.961 173.997 176.117 -0.265 0.000 1.446 32 I CA -0.650 60.434 61.300 -0.359 0.000 1.028 32 I CB 2.451 39.962 38.000 -0.816 0.000 1.349 32 I HN -0.429 nan 8.210 nan 0.000 0.438 33 V N 7.500 127.280 119.914 -0.224 0.000 2.448 33 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 33 V C -0.273 175.723 176.094 -0.164 0.000 1.025 33 V CA -0.393 61.806 62.300 -0.168 0.000 0.859 33 V CB 1.743 33.503 31.823 -0.105 0.000 0.988 33 V HN 0.401 nan 8.190 nan 0.000 0.431 34 I N 3.584 124.056 120.570 -0.164 0.000 2.406 34 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 34 I C 0.067 176.164 176.117 -0.033 0.000 0.999 34 I CA -0.151 61.075 61.300 -0.122 0.000 1.124 34 I CB 1.999 39.884 38.000 -0.191 0.000 1.289 34 I HN 0.598 nan 8.210 nan 0.000 0.441 35 S N 3.343 119.073 115.700 0.051 0.000 2.549 35 S HA 0.317 4.787 4.470 -0.000 0.000 0.297 35 S C 0.544 175.286 174.600 0.237 0.000 1.115 35 S CA -0.709 57.579 58.200 0.147 0.000 1.059 35 S CB 1.068 64.332 63.200 0.106 0.000 1.046 35 S HN 0.784 nan 8.310 nan 0.000 0.506 36 N N 2.440 121.345 118.700 0.341 0.000 2.280 36 N HA 0.194 4.934 4.740 -0.000 0.000 0.192 36 N C -0.303 175.347 175.510 0.234 0.000 1.109 36 N CA -0.101 53.173 53.050 0.373 0.000 0.855 36 N CB 0.189 38.952 38.487 0.459 0.000 0.974 36 N HN 0.304 nan 8.380 nan 0.000 0.482 37 K N 0.351 120.849 120.400 0.164 0.000 2.378 37 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 37 K C -1.004 175.641 176.600 0.075 0.000 0.931 37 K CA -0.953 55.393 56.287 0.099 0.000 0.794 37 K CB 2.191 34.739 32.500 0.081 0.000 1.181 37 K HN 0.173 nan 8.250 nan 0.000 0.425 38 A N 1.640 124.491 122.820 0.050 0.000 2.386 38 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 38 A C 0.776 178.379 177.584 0.032 0.000 1.082 38 A CA 0.683 52.744 52.037 0.040 0.000 0.789 38 A CB -0.120 18.895 19.000 0.027 0.000 1.025 38 A HN 1.154 nan 8.150 nan 0.000 0.490 39 A N -0.251 122.587 122.820 0.029 0.000 2.847 39 A HA -0.063 4.257 4.320 -0.000 0.000 0.263 39 A C 0.728 178.326 177.584 0.023 0.000 1.391 39 A CA 1.053 53.103 52.037 0.022 0.000 0.866 39 A CB -2.909 16.100 19.000 0.016 0.000 1.057 39 A HN 2.396 nan 8.150 nan 0.000 0.673 40 V N -3.842 116.090 119.914 0.030 0.000 2.953 40 V HA 0.774 4.894 4.120 -0.000 0.000 0.304 40 V C 1.588 177.698 176.094 0.027 0.000 1.073 40 V CA 0.234 62.552 62.300 0.031 0.000 1.064 40 V CB 1.028 32.877 31.823 0.042 0.000 1.047 40 V HN 1.593 nan 8.190 nan 0.000 0.478 41 A N 2.390 125.225 122.820 0.026 0.000 2.015 41 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 41 A C 2.120 179.716 177.584 0.021 0.000 1.163 41 A CA 1.678 53.728 52.037 0.021 0.000 0.646 41 A CB -1.286 17.727 19.000 0.021 0.000 0.806 41 A HN 1.465 nan 8.150 nan 0.000 0.448 42 G N -0.010 108.807 108.800 0.027 0.000 2.450 42 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 42 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 42 G C 1.505 176.412 174.900 0.011 0.000 1.130 42 G CA 1.017 46.131 45.100 0.023 0.000 0.760 42 G HN 0.451 nan 8.290 nan 0.000 0.557 43 L N 0.475 121.707 121.223 0.015 0.000 2.046 43 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 43 L C 2.487 179.359 176.870 0.003 0.000 1.077 43 L CA 1.303 56.148 54.840 0.007 0.000 0.747 43 L CB -0.361 41.708 42.059 0.015 0.000 0.896 43 L HN 0.140 nan 8.230 nan 0.000 0.432 44 D N -0.003 120.400 120.400 0.006 0.000 2.178 44 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 44 D C 2.138 178.437 176.300 -0.001 0.000 0.974 44 D CA 1.033 55.036 54.000 0.004 0.000 0.841 44 D CB -0.005 40.799 40.800 0.006 0.000 0.953 44 D HN 0.288 nan 8.370 nan 0.000 0.478 45 K N 0.616 121.015 120.400 -0.003 0.000 2.057 45 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 45 K C 2.128 178.717 176.600 -0.018 0.000 1.049 45 K CA 1.127 57.407 56.287 -0.010 0.000 0.931 45 K CB -0.005 32.489 32.500 -0.011 0.000 0.714 45 K HN 0.005 nan 8.250 nan 0.000 0.440 46 A N 1.398 124.206 122.820 -0.020 0.000 1.873 46 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 46 A C 1.862 179.434 177.584 -0.020 0.000 1.186 46 A CA 1.421 53.441 52.037 -0.028 0.000 0.616 46 A CB -0.364 18.614 19.000 -0.037 0.000 0.823 46 A HN 0.295 nan 8.150 nan 0.000 0.442 47 E N -0.491 119.703 120.200 -0.011 0.000 2.077 47 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 47 E C 2.292 178.890 176.600 -0.004 0.000 0.989 47 E CA 1.092 57.490 56.400 -0.004 0.000 0.800 47 E CB -0.187 29.513 29.700 0.001 0.000 0.746 47 E HN 0.498 nan 8.360 nan 0.000 0.452 48 R N 0.352 120.848 120.500 -0.006 0.000 2.117 48 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 48 R C 2.069 178.363 176.300 -0.009 0.000 1.143 48 R CA 1.272 57.368 56.100 -0.006 0.000 0.968 48 R CB -0.197 30.098 30.300 -0.008 0.000 0.863 48 R HN 0.092 nan 8.270 nan 0.000 0.444 49 A N -0.224 122.587 122.820 -0.014 0.000 2.238 49 A HA 0.185 4.505 4.320 -0.000 0.000 0.208 49 A C 1.289 178.866 177.584 -0.011 0.000 1.177 49 A CA 0.683 52.710 52.037 -0.017 0.000 0.804 49 A CB -0.218 18.766 19.000 -0.027 0.000 0.823 49 A HN 0.454 nan 8.150 nan 0.000 0.482 50 G N -0.507 108.289 108.800 -0.005 0.000 2.198 50 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 50 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 50 G C 0.008 174.911 174.900 0.006 0.000 1.025 50 G CA 0.503 45.605 45.100 0.003 0.000 0.769 50 G HN 0.542 nan 8.290 nan 0.000 0.507 51 I N 0.900 121.467 120.570 -0.004 0.000 2.331 51 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 51 I C -1.787 174.325 176.117 -0.009 0.000 0.998 51 I CA -2.493 58.801 61.300 -0.009 0.000 1.267 51 I CB 1.454 39.433 38.000 -0.036 0.000 1.386 51 I HN -0.146 nan 8.210 nan 0.000 0.476 52 P HA 0.033 nan 4.420 nan 0.000 0.266 52 P C -0.517 176.740 177.300 -0.071 0.000 1.193 52 P CA 0.086 63.198 63.100 0.021 0.000 0.770 52 P CB 0.428 32.212 31.700 0.139 0.000 0.836 53 T N 0.659 115.187 114.554 -0.044 0.000 2.916 53 T HA 0.766 5.116 4.350 -0.000 0.000 0.292 53 T C -0.531 174.141 174.700 -0.046 0.000 1.055 53 T CA -1.043 61.016 62.100 -0.068 0.000 1.009 53 T CB 1.750 70.600 68.868 -0.029 0.000 1.118 53 T HN 0.122 nan 8.240 nan 0.000 0.497 54 R N 0.675 121.142 120.500 -0.056 0.000 2.725 54 R HA 0.681 5.021 4.340 -0.000 0.000 0.277 54 R C -1.508 174.804 176.300 0.020 0.000 0.987 54 R CA -0.842 55.254 56.100 -0.007 0.000 0.901 54 R CB 2.315 32.604 30.300 -0.019 0.000 1.207 54 R HN 0.620 nan 8.270 nan 0.000 0.463 55 V N 4.057 124.006 119.914 0.057 0.000 2.384 55 V HA 0.508 4.628 4.120 -0.000 0.000 0.287 55 V C 0.184 176.362 176.094 0.141 0.000 1.020 55 V CA -0.590 61.765 62.300 0.093 0.000 0.850 55 V CB 1.607 33.478 31.823 0.080 0.000 0.987 55 V HN 0.539 nan 8.190 nan 0.000 0.436 56 I N 4.294 124.991 120.570 0.211 0.000 2.464 56 I HA 0.310 4.480 4.170 -0.000 0.000 0.277 56 I C 0.130 176.511 176.117 0.440 0.000 1.040 56 I CA -0.510 60.993 61.300 0.338 0.000 1.153 56 I CB 1.123 39.307 38.000 0.305 0.000 1.274 56 I HN 0.497 nan 8.210 nan 0.000 0.469 57 N N 5.728 124.602 118.700 0.290 0.000 2.416 57 N HA -0.086 4.654 4.740 -0.000 0.000 0.271 57 N C 1.527 177.087 175.510 0.082 0.000 1.245 57 N CA 0.297 53.418 53.050 0.118 0.000 0.940 57 N CB 0.484 38.978 38.487 0.012 0.000 1.175 57 N HN 0.519 nan 8.380 nan 0.000 0.483 58 H N 2.849 121.772 119.070 -0.246 0.000 2.456 58 H HA -0.068 4.488 4.556 0.000 0.000 0.296 58 H C 0.755 175.947 175.328 -0.228 0.000 1.079 58 H CA 1.085 56.693 56.048 -0.734 0.000 1.322 58 H CB 0.233 29.172 29.762 -1.371 0.000 1.388 58 H HN 0.404 nan 8.280 nan 0.000 0.538 59 K N 0.694 120.684 120.400 -0.683 0.000 2.362 59 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 59 K C 2.113 178.600 176.600 -0.190 0.000 1.046 59 K CA 0.452 56.487 56.287 -0.420 0.000 0.952 59 K CB 0.089 32.335 32.500 -0.424 0.000 0.753 59 K HN 0.287 nan 8.250 nan 0.000 0.466 60 L N -0.016 121.111 121.223 -0.161 0.000 2.591 60 L HA 0.048 4.388 4.340 -0.000 0.000 0.228 60 L C -0.249 176.398 176.870 -0.372 0.000 1.133 60 L CA -0.016 54.668 54.840 -0.260 0.000 0.880 60 L CB 0.047 41.903 42.059 -0.338 0.000 1.033 60 L HN 0.073 nan 8.230 nan 0.000 0.450 61 Y N -0.910 119.384 120.300 -0.010 0.000 2.377 61 Y HA 0.188 4.738 4.550 -0.000 0.000 0.339 61 Y C 1.190 177.111 175.900 0.034 0.000 1.011 61 Y CA -0.720 57.410 58.100 0.051 0.000 1.093 61 Y CB 1.456 40.003 38.460 0.146 0.000 1.201 61 Y HN -0.218 nan 8.280 nan 0.000 0.455 62 K N 1.438 121.943 120.400 0.175 0.000 2.103 62 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 62 K C -0.421 176.247 176.600 0.113 0.000 1.048 62 K CA 1.809 58.160 56.287 0.107 0.000 0.930 62 K CB 0.048 32.603 32.500 0.091 0.000 0.716 62 K HN 0.949 nan 8.250 nan 0.000 0.444 63 N N -3.241 115.553 118.700 0.157 0.000 3.039 63 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 63 N C -0.215 175.394 175.510 0.165 0.000 1.497 63 N CA -0.885 52.242 53.050 0.130 0.000 0.861 63 N CB 0.514 39.060 38.487 0.100 0.000 1.479 63 N HN -0.281 nan 8.380 nan 0.000 0.547 64 R N -0.545 120.036 120.500 0.135 0.000 2.096 64 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 64 R C 1.369 177.755 176.300 0.144 0.000 1.127 64 R CA 1.356 57.555 56.100 0.165 0.000 0.968 64 R CB -0.656 29.714 30.300 0.116 0.000 0.861 64 R HN 0.375 nan 8.270 nan 0.000 0.440 65 V N 1.522 121.502 119.914 0.111 0.000 2.343 65 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 65 V C 2.089 178.225 176.094 0.069 0.000 1.051 65 V CA 1.833 64.187 62.300 0.090 0.000 1.036 65 V CB -0.404 31.474 31.823 0.090 0.000 0.654 65 V HN 0.361 nan 8.190 nan 0.000 0.451 66 E N -0.720 119.541 120.200 0.102 0.000 2.072 66 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 66 E C 2.087 178.618 176.600 -0.116 0.000 0.982 66 E CA 1.317 57.779 56.400 0.102 0.000 0.803 66 E CB -0.223 29.631 29.700 0.256 0.000 0.755 66 E HN 0.610 nan 8.360 nan 0.000 0.453 67 F N 3.037 122.771 119.950 -0.359 0.000 2.095 67 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 67 F C 1.590 177.119 175.800 -0.451 0.000 1.104 67 F CA 1.717 59.287 58.000 -0.718 0.000 1.232 67 F CB -0.231 38.581 39.000 -0.313 0.000 0.987 67 F HN -0.118 nan 8.300 nan 0.000 0.475 68 D N -0.358 119.735 120.400 -0.511 0.000 2.178 68 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 68 D C 2.459 178.595 176.300 -0.274 0.000 0.974 68 D CA 1.370 54.986 54.000 -0.639 0.000 0.841 68 D CB -0.481 40.057 40.800 -0.436 0.000 0.953 68 D HN 0.284 nan 8.370 nan 0.000 0.478 69 S N 0.428 116.056 115.700 -0.120 0.000 2.383 69 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 69 S C 2.103 176.676 174.600 -0.044 0.000 1.026 69 S CA 0.978 59.181 58.200 0.005 0.000 0.981 69 S CB -0.112 63.111 63.200 0.038 0.000 0.818 69 S HN 0.380 nan 8.310 nan 0.000 0.472 70 A N 1.377 124.083 122.820 -0.189 0.000 1.930 70 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 70 A C 2.033 179.523 177.584 -0.156 0.000 1.175 70 A CA 1.034 52.984 52.037 -0.145 0.000 0.627 70 A CB -0.641 18.219 19.000 -0.234 0.000 0.815 70 A HN 0.480 nan 8.150 nan 0.000 0.443 71 I N -0.411 119.955 120.570 -0.340 0.000 2.179 71 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 71 I C 2.288 178.389 176.117 -0.028 0.000 1.088 71 I CA 1.964 63.085 61.300 -0.298 0.000 1.357 71 I CB -0.408 37.218 38.000 -0.622 0.000 1.051 71 I HN 0.347 nan 8.210 nan 0.000 0.409 72 D N 0.869 121.367 120.400 0.163 0.000 2.144 72 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 72 D C 2.314 178.739 176.300 0.209 0.000 0.984 72 D CA 0.932 55.139 54.000 0.345 0.000 0.834 72 D CB 0.018 41.091 40.800 0.455 0.000 0.955 72 D HN 0.193 nan 8.370 nan 0.000 0.465 73 L N -0.195 121.106 121.223 0.129 0.000 1.990 73 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 73 L C 2.357 179.305 176.870 0.129 0.000 1.072 73 L CA 1.226 56.133 54.840 0.111 0.000 0.755 73 L CB -0.385 41.725 42.059 0.086 0.000 0.889 73 L HN 0.091 nan 8.230 nan 0.000 0.432 74 V N -0.493 119.488 119.914 0.111 0.000 2.343 74 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 74 V C 2.429 178.644 176.094 0.201 0.000 1.051 74 V CA 1.227 63.619 62.300 0.152 0.000 1.036 74 V CB -0.451 31.410 31.823 0.063 0.000 0.654 74 V HN 0.300 nan 8.190 nan 0.000 0.451 75 L N -0.086 121.212 121.223 0.125 0.000 2.043 75 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 75 L C 2.585 179.613 176.870 0.264 0.000 1.075 75 L CA 1.781 56.712 54.840 0.151 0.000 0.752 75 L CB -1.235 40.889 42.059 0.109 0.000 0.891 75 L HN 0.354 nan 8.230 nan 0.000 0.432 76 E N -0.184 120.162 120.200 0.244 0.000 2.072 76 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 76 E C 2.007 178.694 176.600 0.145 0.000 0.985 76 E CA 1.304 57.813 56.400 0.182 0.000 0.801 76 E CB -0.143 29.634 29.700 0.128 0.000 0.750 76 E HN 0.733 nan 8.360 nan 0.000 0.452 77 E N -0.341 119.952 120.200 0.155 0.000 2.204 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 77 E C 1.386 177.982 176.600 -0.006 0.000 0.990 77 E CA 0.793 57.236 56.400 0.072 0.000 0.821 77 E CB -0.381 29.357 29.700 0.064 0.000 0.750 77 E HN 0.171 nan 8.360 nan 0.000 0.477 78 F N 1.479 121.449 119.950 0.033 0.000 2.732 78 F HA 0.206 4.733 4.527 0.000 0.000 0.303 78 F C 0.368 176.188 175.800 0.034 0.000 1.110 78 F CA 0.157 58.171 58.000 0.024 0.000 1.355 78 F CB 0.299 39.306 39.000 0.011 0.000 1.081 78 F HN -0.199 nan 8.300 nan 0.000 0.565 79 S N 1.186 116.985 115.700 0.165 0.000 3.559 79 S HA -0.180 4.290 4.470 -0.000 0.000 0.369 79 S C 0.295 174.990 174.600 0.157 0.000 0.987 79 S CA -0.136 58.139 58.200 0.124 0.000 1.187 79 S CB -1.801 61.436 63.200 0.060 0.000 0.914 79 S HN 0.098 nan 8.310 nan 0.000 0.480 80 I N 1.935 122.639 120.570 0.222 0.000 2.588 80 I HA 0.109 4.279 4.170 -0.000 0.000 0.283 80 I C 1.491 177.783 176.117 0.292 0.000 1.119 80 I CA 0.105 61.534 61.300 0.215 0.000 1.419 80 I CB 0.587 38.673 38.000 0.144 0.000 1.394 80 I HN 0.255 nan 8.210 nan 0.000 0.562 81 D N 5.413 125.937 120.400 0.207 0.000 2.379 81 D HA 0.259 4.899 4.640 -0.000 0.000 0.218 81 D C 0.449 176.913 176.300 0.272 0.000 1.006 81 D CA 0.946 55.066 54.000 0.201 0.000 0.893 81 D CB 1.308 42.166 40.800 0.097 0.000 1.019 81 D HN 0.332 nan 8.370 nan 0.000 0.503 82 I N 1.210 121.887 120.570 0.178 0.000 2.619 82 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 82 I C -0.973 175.132 176.117 -0.020 0.000 1.100 82 I CA -0.832 60.541 61.300 0.122 0.000 1.043 82 I CB 3.286 41.329 38.000 0.071 0.000 1.239 82 I HN -0.380 nan 8.210 nan 0.000 0.420 83 V N 4.543 124.412 119.914 -0.076 0.000 2.459 83 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 83 V C -0.476 175.563 176.094 -0.092 0.000 1.029 83 V CA -0.501 61.678 62.300 -0.201 0.000 0.874 83 V CB 1.638 33.219 31.823 -0.402 0.000 0.985 83 V HN 0.783 nan 8.190 nan 0.000 0.438 84 C N 5.862 125.099 119.300 -0.104 0.000 2.351 84 C HA 0.611 5.071 4.460 -0.000 0.000 0.326 84 C C 0.044 175.051 174.990 0.029 0.000 1.272 84 C CA -0.901 58.121 59.018 0.006 0.000 1.650 84 C CB 0.702 28.350 27.740 -0.153 0.000 2.257 84 C HN 0.721 nan 8.230 nan 0.000 0.505 85 L N 3.323 124.642 121.223 0.159 0.000 2.264 85 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 85 L C 0.412 177.461 176.870 0.299 0.000 1.044 85 L CA -0.014 54.914 54.840 0.146 0.000 0.807 85 L CB 0.758 42.907 42.059 0.150 0.000 1.192 85 L HN 0.818 nan 8.230 nan 0.000 0.425 86 A N 2.567 125.541 122.820 0.256 0.000 2.664 86 A HA 0.592 4.912 4.320 -0.000 0.000 0.338 86 A C 0.847 178.557 177.584 0.209 0.000 1.280 86 A CA 0.058 52.276 52.037 0.300 0.000 0.809 86 A CB 0.540 19.687 19.000 0.244 0.000 1.114 86 A HN 1.009 nan 8.150 nan 0.000 0.479 87 G N 0.639 109.548 108.800 0.182 0.000 2.198 87 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 87 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 87 G C -0.053 174.950 174.900 0.172 0.000 1.025 87 G CA 0.396 45.579 45.100 0.139 0.000 0.769 87 G HN 1.168 nan 8.290 nan 0.000 0.507 88 F N 0.619 120.593 119.950 0.040 0.000 2.467 88 F HA 0.618 5.145 4.527 -0.000 0.000 0.362 88 F C 1.164 176.972 175.800 0.013 0.000 1.090 88 F CA -1.030 56.984 58.000 0.023 0.000 1.202 88 F CB 0.684 39.693 39.000 0.016 0.000 1.113 88 F HN 0.043 nan 8.300 nan 0.000 0.541 89 M N 5.437 124.726 119.600 -0.518 0.000 2.405 89 M HA 0.227 4.707 4.480 -0.000 0.000 0.292 89 M C -0.260 175.733 176.300 -0.512 0.000 1.111 89 M CA 0.161 55.237 55.300 -0.374 0.000 0.979 89 M CB -0.289 32.169 32.600 -0.236 0.000 1.426 89 M HN 0.294 nan 8.290 nan 0.000 0.509 90 R N 1.091 121.055 120.500 -0.894 0.000 2.229 90 R HA 0.497 4.837 4.340 -0.000 0.000 0.332 90 R C -0.322 175.835 176.300 -0.239 0.000 0.989 90 R CA -0.573 55.165 56.100 -0.602 0.000 0.842 90 R CB 0.618 30.533 30.300 -0.641 0.000 1.119 90 R HN 0.249 nan 8.270 nan 0.000 0.456 91 I N 4.636 125.139 120.570 -0.112 0.000 2.668 91 I HA -0.073 4.097 4.170 -0.000 0.000 0.285 91 I C 0.600 176.753 176.117 0.061 0.000 1.168 91 I CA 0.341 61.644 61.300 0.006 0.000 1.424 91 I CB 0.239 38.240 38.000 0.002 0.000 1.377 91 I HN 0.237 nan 8.210 nan 0.000 0.560 92 L N 6.314 127.605 121.223 0.114 0.000 2.375 92 L HA 0.262 4.602 4.340 -0.000 0.000 0.271 92 L C 0.734 177.680 176.870 0.127 0.000 1.107 92 L CA -0.391 54.515 54.840 0.110 0.000 0.806 92 L CB 1.206 43.353 42.059 0.147 0.000 1.146 92 L HN 0.695 nan 8.230 nan 0.000 0.447 93 S N 0.911 116.684 115.700 0.122 0.000 2.585 93 S HA 0.157 4.627 4.470 -0.000 0.000 0.273 93 S C 1.283 175.987 174.600 0.174 0.000 1.339 93 S CA -0.277 58.003 58.200 0.134 0.000 1.028 93 S CB 1.337 64.610 63.200 0.122 0.000 0.906 93 S HN 0.809 nan 8.310 nan 0.000 0.528 94 G N 2.272 111.150 108.800 0.130 0.000 2.599 94 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 94 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 94 G C -1.000 173.979 174.900 0.131 0.000 1.193 94 G CA 1.149 46.320 45.100 0.118 0.000 0.778 94 G HN 0.683 nan 8.290 nan 0.000 0.589 95 P HA -0.090 nan 4.420 nan 0.000 0.215 95 P C 1.612 179.011 177.300 0.164 0.000 1.153 95 P CA 0.741 63.911 63.100 0.116 0.000 0.853 95 P CB -0.140 31.623 31.700 0.105 0.000 0.788 96 F N 0.247 120.258 119.950 0.101 0.000 2.075 96 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 96 F C 2.102 178.048 175.800 0.243 0.000 1.113 96 F CA 1.401 59.509 58.000 0.179 0.000 1.218 96 F CB -0.913 38.156 39.000 0.116 0.000 0.984 96 F HN -0.322 nan 8.300 nan 0.000 0.472 97 V N 0.462 120.599 119.914 0.372 0.000 2.282 97 V HA -0.389 3.731 4.120 -0.000 0.000 0.249 97 V C 2.370 178.537 176.094 0.122 0.000 1.057 97 V CA 2.436 64.889 62.300 0.256 0.000 1.032 97 V CB -0.822 31.136 31.823 0.224 0.000 0.645 97 V HN 0.443 nan 8.190 nan 0.000 0.447 98 Q N -0.508 119.337 119.800 0.074 0.000 2.084 98 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 98 Q C 2.397 178.350 176.000 -0.078 0.000 0.978 98 Q CA 2.049 57.854 55.803 0.003 0.000 0.844 98 Q CB -0.221 28.519 28.738 0.003 0.000 0.898 98 Q HN 0.635 nan 8.270 nan 0.000 0.426 99 K N -0.354 119.963 120.400 -0.138 0.000 2.148 99 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 99 K C 0.758 177.033 176.600 -0.543 0.000 1.050 99 K CA 1.082 57.159 56.287 -0.350 0.000 0.942 99 K CB 0.015 32.263 32.500 -0.420 0.000 0.724 99 K HN 0.212 nan 8.250 nan 0.000 0.446 100 W N 1.682 122.813 121.300 -0.282 0.000 3.330 100 W HA 0.219 4.879 4.660 -0.000 0.000 0.348 100 W C -0.149 176.295 176.519 -0.125 0.000 1.205 100 W CA -0.915 56.284 57.345 -0.242 0.000 1.841 100 W CB -0.219 29.021 29.460 -0.367 0.000 1.084 100 W HN 0.028 nan 8.180 nan 0.000 0.665 101 N N 0.948 119.648 118.700 0.000 0.000 2.411 101 N HA 0.217 4.957 4.740 -0.000 0.000 0.265 101 N C 1.212 176.649 175.510 -0.121 0.000 1.266 101 N CA 2.023 55.050 53.050 -0.038 0.000 0.889 101 N CB 0.498 38.942 38.487 -0.072 0.000 1.069 101 N HN 0.295 nan 8.380 nan 0.000 0.476 102 G N 3.181 111.847 108.800 -0.223 0.000 2.176 102 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 102 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 102 G C 0.627 175.500 174.900 -0.044 0.000 0.979 102 G CA 0.300 45.103 45.100 -0.495 0.000 0.641 102 G HN 0.596 nan 8.290 nan 0.000 0.530 103 K N -1.032 119.473 120.400 0.175 0.000 2.477 103 K HA 0.395 4.715 4.320 -0.000 0.000 0.208 103 K C 0.447 177.238 176.600 0.319 0.000 1.117 103 K CA 0.003 56.459 56.287 0.282 0.000 1.039 103 K CB 0.867 33.537 32.500 0.284 0.000 0.937 103 K HN 0.535 nan 8.250 nan 0.000 0.570 104 M N 2.057 121.859 119.600 0.336 0.000 2.259 104 M HA 0.407 4.887 4.480 -0.000 0.000 0.304 104 M C -1.635 174.775 176.300 0.183 0.000 1.019 104 M CA -0.653 54.771 55.300 0.206 0.000 0.922 104 M CB 1.152 33.852 32.600 0.165 0.000 1.600 104 M HN -0.127 nan 8.290 nan 0.000 0.433 105 L N 3.018 124.280 121.223 0.065 0.000 2.334 105 L HA 0.690 5.030 4.340 -0.000 0.000 0.273 105 L C -0.827 176.007 176.870 -0.061 0.000 1.013 105 L CA -1.004 53.803 54.840 -0.054 0.000 0.816 105 L CB 1.850 43.893 42.059 -0.026 0.000 1.278 105 L HN 0.702 nan 8.230 nan 0.000 0.431 106 N N 1.063 119.555 118.700 -0.348 0.000 2.240 106 N HA 0.586 5.326 4.740 -0.000 0.000 0.302 106 N C -1.537 173.632 175.510 -0.569 0.000 1.106 106 N CA -0.558 52.272 53.050 -0.367 0.000 0.778 106 N CB 2.262 40.549 38.487 -0.334 0.000 1.431 106 N HN 0.603 nan 8.380 nan 0.000 0.479 107 I N 1.902 122.108 120.570 -0.606 0.000 2.336 107 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 107 I C -1.087 174.966 176.117 -0.107 0.000 0.991 107 I CA -0.307 60.660 61.300 -0.556 0.000 1.227 107 I CB 0.648 38.090 38.000 -0.930 0.000 1.366 107 I HN 0.713 nan 8.210 nan 0.000 0.466 108 H N 8.084 127.105 119.070 -0.082 0.000 2.538 108 H HA 0.586 5.142 4.556 -0.000 0.000 0.353 108 H C -2.461 172.838 175.328 -0.048 0.000 1.109 108 H CA -2.223 53.815 56.048 -0.018 0.000 1.192 108 H CB 2.206 31.997 29.762 0.050 0.000 1.555 108 H HN 0.320 nan 8.280 nan 0.000 0.518 109 P HA 0.117 nan 4.420 nan 0.000 0.220 109 P C -1.083 175.986 177.300 -0.386 0.000 1.793 109 P CA 0.001 62.855 63.100 -0.410 0.000 0.917 109 P CB -0.255 31.159 31.700 -0.477 0.000 1.755 110 S N -0.507 115.098 115.700 -0.158 0.000 2.656 110 S HA 0.488 4.958 4.470 -0.000 0.000 0.273 110 S C -0.785 173.909 174.600 0.157 0.000 1.168 110 S CA -0.932 57.328 58.200 0.099 0.000 0.817 110 S CB 0.832 64.202 63.200 0.283 0.000 1.146 110 S HN -0.027 nan 8.310 nan 0.000 0.475 111 L N 2.213 123.520 121.223 0.141 0.000 2.356 111 L HA 0.359 4.699 4.340 -0.000 0.000 0.282 111 L C -0.328 176.561 176.870 0.032 0.000 1.132 111 L CA -0.531 54.355 54.840 0.076 0.000 0.923 111 L CB -0.153 41.937 42.059 0.051 0.000 1.278 111 L HN 0.532 nan 8.230 nan 0.000 0.436 112 L N 5.243 126.484 121.223 0.030 0.000 2.506 112 L HA 0.027 4.367 4.340 -0.000 0.000 0.281 112 L C -0.838 175.990 176.870 -0.069 0.000 1.228 112 L CA -0.928 53.877 54.840 -0.059 0.000 0.850 112 L CB 0.260 42.241 42.059 -0.131 0.000 1.110 112 L HN 0.421 nan 8.230 nan 0.000 0.496 113 P HA 0.031 nan 4.420 nan 0.000 0.249 113 P C 0.194 177.392 177.300 -0.171 0.000 1.229 113 P CA 0.024 63.045 63.100 -0.131 0.000 0.788 113 P CB 0.388 32.021 31.700 -0.111 0.000 1.072 114 S N 0.847 116.411 115.700 -0.227 0.000 2.562 114 S HA 0.191 4.661 4.470 -0.000 0.000 0.281 114 S C 0.061 174.510 174.600 -0.252 0.000 1.333 114 S CA 0.035 57.947 58.200 -0.481 0.000 1.052 114 S CB -0.641 62.097 63.200 -0.771 0.000 0.884 114 S HN 0.143 nan 8.310 nan 0.000 0.506 115 F N -0.273 119.689 119.950 0.021 0.000 3.039 115 F HA -0.183 4.344 4.527 -0.000 0.000 0.287 115 F C 0.571 176.439 175.800 0.113 0.000 0.956 115 F CA -0.040 57.990 58.000 0.050 0.000 0.971 115 F CB -2.141 36.884 39.000 0.042 0.000 0.943 115 F HN 0.472 nan 8.300 nan 0.000 0.766 116 K N 0.680 121.149 120.400 0.115 0.000 2.414 116 K HA 0.482 4.802 4.320 -0.000 0.000 0.272 116 K C 0.990 177.648 176.600 0.097 0.000 0.993 116 K CA 0.557 56.828 56.287 -0.026 0.000 0.964 116 K CB 0.574 33.011 32.500 -0.106 0.000 0.925 116 K HN 0.694 nan 8.250 nan 0.000 0.487 117 G N 0.146 109.013 108.800 0.112 0.000 2.541 117 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 117 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 117 G C 0.246 175.247 174.900 0.167 0.000 1.286 117 G CA -0.233 44.936 45.100 0.115 0.000 0.894 117 G HN 0.556 nan 8.290 nan 0.000 0.575 118 S N -0.812 114.932 115.700 0.073 0.000 2.603 118 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 118 S C 1.037 175.626 174.600 -0.018 0.000 0.967 118 S CA 1.072 59.290 58.200 0.029 0.000 0.920 118 S CB -0.140 63.065 63.200 0.007 0.000 0.773 118 S HN 1.601 nan 8.310 nan 0.000 0.529 119 N N 0.922 119.613 118.700 -0.014 0.000 2.535 119 N HA 0.458 5.198 4.740 -0.000 0.000 0.294 119 N C 0.840 176.295 175.510 -0.092 0.000 1.408 119 N CA 0.090 53.113 53.050 -0.044 0.000 0.927 119 N CB 0.210 38.685 38.487 -0.021 0.000 1.276 119 N HN 0.219 nan 8.380 nan 0.000 0.505 120 A N 0.911 123.631 122.820 -0.166 0.000 1.892 120 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 120 A C 1.779 179.154 177.584 -0.349 0.000 1.188 120 A CA 1.376 53.273 52.037 -0.233 0.000 0.631 120 A CB -0.873 17.894 19.000 -0.388 0.000 0.822 120 A HN 0.491 nan 8.150 nan 0.000 0.447 121 H N -0.790 118.173 119.070 -0.178 0.000 2.319 121 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 121 H C 2.083 177.283 175.328 -0.215 0.000 1.092 121 H CA 1.708 57.642 56.048 -0.189 0.000 1.302 121 H CB -0.545 29.140 29.762 -0.128 0.000 1.373 121 H HN 0.796 nan 8.280 nan 0.000 0.497 122 E N 0.982 121.150 120.200 -0.053 0.000 2.085 122 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 122 E C 2.076 178.580 176.600 -0.161 0.000 0.994 122 E CA 1.094 57.445 56.400 -0.081 0.000 0.801 122 E CB 0.135 29.806 29.700 -0.048 0.000 0.743 122 E HN 0.536 nan 8.360 nan 0.000 0.453 123 Q N -0.108 119.543 119.800 -0.248 0.000 2.050 123 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 123 Q C 2.272 177.842 176.000 -0.717 0.000 0.980 123 Q CA 1.350 56.939 55.803 -0.356 0.000 0.840 123 Q CB -0.199 28.370 28.738 -0.281 0.000 0.898 123 Q HN 0.350 nan 8.270 nan 0.000 0.424 124 A N 1.022 123.195 122.820 -1.077 0.000 1.883 124 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 124 A C 2.095 179.475 177.584 -0.340 0.000 1.186 124 A CA 1.357 52.815 52.037 -0.964 0.000 0.624 124 A CB -0.778 17.884 19.000 -0.562 0.000 0.822 124 A HN 0.288 nan 8.150 nan 0.000 0.444 125 L N -1.097 119.991 121.223 -0.226 0.000 2.056 125 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 125 L C 2.657 179.478 176.870 -0.081 0.000 1.078 125 L CA 1.723 56.497 54.840 -0.110 0.000 0.749 125 L CB -0.519 41.492 42.059 -0.081 0.000 0.901 125 L HN 0.604 nan 8.230 nan 0.000 0.433 126 E N -0.107 120.036 120.200 -0.095 0.000 2.077 126 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 126 E C 1.905 178.497 176.600 -0.013 0.000 0.989 126 E CA 1.794 58.165 56.400 -0.048 0.000 0.800 126 E CB 0.101 29.774 29.700 -0.046 0.000 0.746 126 E HN 0.363 nan 8.360 nan 0.000 0.452 127 T N -0.871 113.677 114.554 -0.010 0.000 2.951 127 T HA 0.038 4.388 4.350 -0.000 0.000 0.268 127 T C 1.179 175.922 174.700 0.073 0.000 1.073 127 T CA 0.974 63.125 62.100 0.086 0.000 1.134 127 T CB -0.090 68.939 68.868 0.268 0.000 0.884 127 T HN 0.493 nan 8.240 nan 0.000 0.479 128 G N 1.834 110.654 108.800 0.033 0.000 2.149 128 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 128 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 128 G C 0.297 175.230 174.900 0.054 0.000 1.018 128 G CA 0.041 45.159 45.100 0.031 0.000 0.728 128 G HN 0.944 nan 8.290 nan 0.000 0.508 129 V N -1.457 118.511 119.914 0.090 0.000 2.872 129 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 129 V C 1.462 177.594 176.094 0.063 0.000 1.072 129 V CA 1.362 63.727 62.300 0.108 0.000 1.148 129 V CB 1.121 33.067 31.823 0.206 0.000 0.954 129 V HN 1.136 nan 8.190 nan 0.000 0.490 130 T N 0.149 114.736 114.554 0.055 0.000 3.022 130 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 130 T C 0.313 175.038 174.700 0.040 0.000 1.060 130 T CA 0.236 62.357 62.100 0.036 0.000 1.013 130 T CB 0.104 68.988 68.868 0.026 0.000 0.982 130 T HN 0.670 nan 8.240 nan 0.000 0.508 131 V N 1.324 121.274 119.914 0.059 0.000 2.525 131 V HA 0.644 4.764 4.120 -0.000 0.000 0.299 131 V C 0.028 176.180 176.094 0.097 0.000 1.034 131 V CA -0.605 61.732 62.300 0.061 0.000 0.863 131 V CB 1.530 33.382 31.823 0.048 0.000 0.999 131 V HN 0.459 nan 8.190 nan 0.000 0.423 132 T N 2.713 117.324 114.554 0.094 0.000 2.555 132 T HA 0.969 5.319 4.350 -0.000 0.000 0.234 132 T C 0.070 174.827 174.700 0.095 0.000 0.837 132 T CA 0.253 62.432 62.100 0.132 0.000 1.163 132 T CB 1.765 70.718 68.868 0.143 0.000 1.556 132 T HN 1.269 nan 8.240 nan 0.000 0.520 133 G N -0.596 108.262 108.800 0.095 0.000 2.367 133 G HA2 0.421 4.381 3.960 -0.000 0.000 0.272 133 G HA3 0.421 4.381 3.960 -0.000 0.000 0.272 133 G C -1.002 173.931 174.900 0.055 0.000 1.271 133 G CA 0.055 45.195 45.100 0.067 0.000 0.893 133 G HN 1.521 nan 8.290 nan 0.000 0.485 134 C N -1.801 117.524 119.300 0.042 0.000 2.994 134 C HA 0.979 5.439 4.460 -0.000 0.000 0.304 134 C C -0.200 174.815 174.990 0.042 0.000 1.273 134 C CA -0.632 58.401 59.018 0.025 0.000 1.537 134 C CB 1.192 28.930 27.740 -0.003 0.000 2.001 134 C HN 1.055 nan 8.230 nan 0.000 0.471 135 T N 1.354 115.942 114.554 0.055 0.000 2.886 135 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 135 T C -0.685 174.033 174.700 0.031 0.000 1.012 135 T CA -0.361 61.781 62.100 0.069 0.000 0.982 135 T CB 1.619 70.554 68.868 0.112 0.000 1.018 135 T HN 0.752 nan 8.240 nan 0.000 0.451 136 V N 4.485 124.385 119.914 -0.023 0.000 2.394 136 V HA 0.566 4.686 4.120 -0.000 0.000 0.282 136 V C -0.243 175.823 176.094 -0.047 0.000 1.031 136 V CA -0.717 61.502 62.300 -0.135 0.000 0.881 136 V CB 0.450 32.177 31.823 -0.161 0.000 0.982 136 V HN 1.084 nan 8.190 nan 0.000 0.451 137 H N 2.079 121.060 119.070 -0.149 0.000 2.895 137 H HA 0.705 5.261 4.556 0.000 0.000 0.373 137 H C -1.163 174.096 175.328 -0.114 0.000 1.174 137 H CA -1.089 54.896 56.048 -0.105 0.000 1.144 137 H CB 0.994 30.742 29.762 -0.023 0.000 1.793 137 H HN 0.321 nan 8.280 nan 0.000 0.551 138 F N 1.332 121.314 119.950 0.053 0.000 2.518 138 F HA 0.179 4.706 4.527 -0.000 0.000 0.359 138 F C 0.363 176.214 175.800 0.085 0.000 1.118 138 F CA -0.211 57.805 58.000 0.027 0.000 1.287 138 F CB 0.704 39.740 39.000 0.061 0.000 1.132 138 F HN 0.356 nan 8.300 nan 0.000 0.587 139 V N 4.096 124.161 119.914 0.252 0.000 2.470 139 V HA 0.476 4.596 4.120 -0.000 0.000 0.276 139 V C 0.424 176.660 176.094 0.236 0.000 1.040 139 V CA -0.414 62.022 62.300 0.227 0.000 1.008 139 V CB 0.262 32.189 31.823 0.174 0.000 0.990 139 V HN 0.878 nan 8.190 nan 0.000 0.477 140 A N 3.534 126.487 122.820 0.221 0.000 2.313 140 A HA 0.578 4.898 4.320 -0.000 0.000 0.323 140 A C 1.051 178.712 177.584 0.129 0.000 1.133 140 A CA -0.456 51.670 52.037 0.149 0.000 0.847 140 A CB 0.987 20.058 19.000 0.118 0.000 1.308 140 A HN 0.841 nan 8.150 nan 0.000 0.475 141 E N 0.273 120.533 120.200 0.100 0.000 2.049 141 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 141 E C -0.361 176.282 176.600 0.072 0.000 1.007 141 E CA 1.404 57.857 56.400 0.090 0.000 0.809 141 E CB -0.048 29.695 29.700 0.070 0.000 0.749 141 E HN 0.697 nan 8.360 nan 0.000 0.450 142 D N 1.110 121.541 120.400 0.052 0.000 2.401 142 D HA 0.018 4.658 4.640 -0.000 0.000 0.254 142 D C -0.529 175.786 176.300 0.025 0.000 1.192 142 D CA 0.040 54.057 54.000 0.028 0.000 0.885 142 D CB 1.288 42.094 40.800 0.009 0.000 1.147 142 D HN -0.086 nan 8.370 nan 0.000 0.478 143 V N 3.893 123.816 119.914 0.016 0.000 2.617 143 V HA -0.120 4.000 4.120 -0.000 0.000 0.304 143 V C 0.734 176.785 176.094 -0.072 0.000 1.040 143 V CA 0.331 62.636 62.300 0.009 0.000 1.149 143 V CB 0.221 32.047 31.823 0.006 0.000 0.914 143 V HN 0.647 nan 8.190 nan 0.000 0.487 144 D N 2.983 123.317 120.400 -0.110 0.000 2.837 144 D HA -0.226 4.414 4.640 -0.000 0.000 0.230 144 D C 0.736 176.774 176.300 -0.436 0.000 1.152 144 D CA 1.358 55.109 54.000 -0.415 0.000 0.736 144 D CB -0.873 39.630 40.800 -0.495 0.000 1.084 144 D HN 0.887 nan 8.370 nan 0.000 0.429 145 A N -0.814 121.854 122.820 -0.253 0.000 2.600 145 A HA 0.549 4.869 4.320 -0.000 0.000 0.252 145 A C 1.313 178.865 177.584 -0.054 0.000 1.200 145 A CA 0.552 52.497 52.037 -0.152 0.000 0.981 145 A CB 0.582 19.536 19.000 -0.078 0.000 1.207 145 A HN 0.304 nan 8.150 nan 0.000 0.577 146 G N -0.357 108.463 108.800 0.032 0.000 2.684 146 G HA2 0.400 4.360 3.960 -0.000 0.000 0.255 146 G HA3 0.400 4.360 3.960 -0.000 0.000 0.255 146 G C -0.200 174.819 174.900 0.198 0.000 1.219 146 G CA -0.288 44.934 45.100 0.204 0.000 0.901 146 G HN 0.223 nan 8.290 nan 0.000 0.548 147 Q N -0.504 119.455 119.800 0.265 0.000 2.311 147 Q HA 0.154 4.494 4.340 -0.000 0.000 0.272 147 Q C 0.312 176.474 176.000 0.269 0.000 1.012 147 Q CA 0.246 56.202 55.803 0.254 0.000 0.891 147 Q CB 1.365 30.270 28.738 0.278 0.000 1.201 147 Q HN 0.372 nan 8.270 nan 0.000 0.391 148 I N 3.524 124.201 120.570 0.179 0.000 2.496 148 I HA -0.003 4.167 4.170 -0.000 0.000 0.285 148 I C 1.314 177.511 176.117 0.135 0.000 1.080 148 I CA 0.100 61.484 61.300 0.140 0.000 1.404 148 I CB 0.542 38.600 38.000 0.097 0.000 1.403 148 I HN 0.586 nan 8.210 nan 0.000 0.539 149 I N 5.909 126.514 120.570 0.058 0.000 2.681 149 I HA 0.151 4.321 4.170 -0.000 0.000 0.247 149 I C 0.263 176.456 176.117 0.126 0.000 1.091 149 I CA 0.626 61.948 61.300 0.037 0.000 1.442 149 I CB 0.185 38.079 38.000 -0.176 0.000 1.219 149 I HN 0.330 nan 8.210 nan 0.000 0.451 150 L N 0.026 121.298 121.223 0.080 0.000 2.415 150 L HA 0.504 4.844 4.340 -0.000 0.000 0.256 150 L C -1.300 175.614 176.870 0.073 0.000 1.010 150 L CA -0.638 54.265 54.840 0.106 0.000 0.826 150 L CB 2.369 44.491 42.059 0.106 0.000 1.405 150 L HN 0.110 nan 8.230 nan 0.000 0.410 151 Q N 0.846 120.690 119.800 0.072 0.000 2.456 151 Q HA 0.572 4.912 4.340 -0.000 0.000 0.284 151 Q C -1.604 174.427 176.000 0.052 0.000 1.061 151 Q CA -0.881 54.956 55.803 0.056 0.000 0.799 151 Q CB 3.557 32.326 28.738 0.052 0.000 1.445 151 Q HN 0.527 nan 8.270 nan 0.000 0.411 152 E N 0.512 120.739 120.200 0.046 0.000 2.278 152 E HA 0.613 4.963 4.350 -0.000 0.000 0.272 152 E C -1.685 174.938 176.600 0.038 0.000 0.890 152 E CA -0.539 55.885 56.400 0.041 0.000 0.770 152 E CB 1.634 31.359 29.700 0.042 0.000 1.212 152 E HN 0.697 nan 8.360 nan 0.000 0.415 153 A N 2.881 125.722 122.820 0.035 0.000 2.371 153 A HA 0.584 4.904 4.320 -0.000 0.000 0.257 153 A C -0.652 176.951 177.584 0.032 0.000 1.089 153 A CA -0.371 51.688 52.037 0.036 0.000 0.794 153 A CB 0.898 19.916 19.000 0.031 0.000 1.029 153 A HN 0.394 nan 8.150 nan 0.000 0.488 154 V N 4.037 123.972 119.914 0.035 0.000 2.686 154 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 154 V C -2.416 173.694 176.094 0.027 0.000 1.065 154 V CA -1.393 60.923 62.300 0.026 0.000 0.894 154 V CB 2.146 33.984 31.823 0.025 0.000 1.004 154 V HN 0.889 nan 8.190 nan 0.000 0.424 155 P HA 0.213 nan 4.420 nan 0.000 0.271 155 P C -0.682 176.623 177.300 0.008 0.000 1.218 155 P CA -0.000 63.108 63.100 0.014 0.000 0.780 155 P CB 1.304 33.008 31.700 0.007 0.000 0.901 156 V N 4.264 124.185 119.914 0.011 0.000 2.407 156 V HA 0.212 4.332 4.120 -0.000 0.000 0.278 156 V C 0.808 176.899 176.094 -0.005 0.000 1.037 156 V CA -0.359 61.941 62.300 -0.000 0.000 0.900 156 V CB 0.719 32.545 31.823 0.006 0.000 0.983 156 V HN 0.448 nan 8.190 nan 0.000 0.459 157 K N 4.422 124.813 120.400 -0.015 0.000 2.156 157 K HA 0.497 4.817 4.320 -0.000 0.000 0.271 157 K C -0.059 176.532 176.600 -0.015 0.000 0.995 157 K CA -0.733 55.545 56.287 -0.014 0.000 0.890 157 K CB 1.405 33.894 32.500 -0.018 0.000 1.073 157 K HN 0.538 nan 8.250 nan 0.000 0.454 158 R N 0.636 121.130 120.500 -0.011 0.000 2.504 158 R HA -0.053 4.287 4.340 -0.000 0.000 0.291 158 R C 0.961 177.252 176.300 -0.015 0.000 0.974 158 R CA 1.233 57.326 56.100 -0.011 0.000 1.077 158 R CB -0.085 30.211 30.300 -0.007 0.000 0.926 158 R HN 1.059 nan 8.270 nan 0.000 0.407 159 G N 2.192 110.982 108.800 -0.018 0.000 2.175 159 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 159 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 159 G C -0.156 174.727 174.900 -0.028 0.000 0.982 159 G CA -0.127 44.961 45.100 -0.021 0.000 0.641 159 G HN 0.624 nan 8.290 nan 0.000 0.527 160 D N 1.836 122.216 120.400 -0.033 0.000 2.488 160 D HA 0.431 5.071 4.640 -0.000 0.000 0.238 160 D C 1.434 177.704 176.300 -0.050 0.000 1.138 160 D CA 1.390 55.362 54.000 -0.046 0.000 0.873 160 D CB 0.932 41.700 40.800 -0.053 0.000 1.183 160 D HN 0.534 nan 8.370 nan 0.000 0.458 161 T N -1.655 112.863 114.554 -0.059 0.000 2.910 161 T HA 0.300 4.650 4.350 -0.000 0.000 0.279 161 T C 1.620 176.268 174.700 -0.087 0.000 0.989 161 T CA -0.921 61.143 62.100 -0.060 0.000 0.968 161 T CB 0.734 69.572 68.868 -0.051 0.000 1.135 161 T HN 0.041 nan 8.240 nan 0.000 0.562 162 V N 1.176 121.043 119.914 -0.078 0.000 2.287 162 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 162 V C 3.117 179.115 176.094 -0.160 0.000 1.053 162 V CA 2.499 64.737 62.300 -0.103 0.000 1.027 162 V CB -1.657 30.140 31.823 -0.042 0.000 0.646 162 V HN 1.069 nan 8.190 nan 0.000 0.447 163 A N 0.665 123.422 122.820 -0.106 0.000 1.883 163 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 163 A C 2.520 180.030 177.584 -0.123 0.000 1.186 163 A CA 2.889 54.866 52.037 -0.101 0.000 0.624 163 A CB -1.055 17.908 19.000 -0.061 0.000 0.822 163 A HN 0.668 nan 8.150 nan 0.000 0.444 164 T N -2.169 112.318 114.554 -0.112 0.000 2.812 164 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 164 T C 1.800 176.412 174.700 -0.146 0.000 1.042 164 T CA 1.382 63.419 62.100 -0.105 0.000 1.140 164 T CB -0.509 68.315 68.868 -0.074 0.000 0.870 164 T HN 0.199 nan 8.240 nan 0.000 0.445 165 L N 1.737 122.845 121.223 -0.192 0.000 2.046 165 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 165 L C 2.811 179.429 176.870 -0.420 0.000 1.077 165 L CA 2.059 56.751 54.840 -0.246 0.000 0.747 165 L CB -1.148 40.776 42.059 -0.225 0.000 0.896 165 L HN 0.431 nan 8.230 nan 0.000 0.432 166 S N -0.954 114.380 115.700 -0.611 0.000 2.368 166 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 166 S C 2.045 176.492 174.600 -0.255 0.000 1.030 166 S CA 1.551 59.351 58.200 -0.667 0.000 0.999 166 S CB -0.375 62.561 63.200 -0.440 0.000 0.844 166 S HN 0.606 nan 8.310 nan 0.000 0.459 167 E N 1.154 121.244 120.200 -0.183 0.000 2.077 167 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 167 E C 2.279 178.809 176.600 -0.117 0.000 0.989 167 E CA 1.233 57.562 56.400 -0.118 0.000 0.800 167 E CB -0.333 29.317 29.700 -0.084 0.000 0.746 167 E HN 0.535 nan 8.360 nan 0.000 0.452 168 R N -0.453 119.979 120.500 -0.113 0.000 2.083 168 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 168 R C 2.192 178.446 176.300 -0.076 0.000 1.137 168 R CA 1.583 57.633 56.100 -0.084 0.000 0.951 168 R CB -0.288 29.971 30.300 -0.069 0.000 0.851 168 R HN 0.149 nan 8.270 nan 0.000 0.434 169 V N 1.300 121.172 119.914 -0.070 0.000 2.343 169 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 169 V C 2.223 178.280 176.094 -0.061 0.000 1.051 169 V CA 1.749 64.041 62.300 -0.014 0.000 1.036 169 V CB -0.426 31.470 31.823 0.121 0.000 0.654 169 V HN 0.362 nan 8.190 nan 0.000 0.451 170 K N -0.129 120.205 120.400 -0.110 0.000 2.044 170 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 170 K C 2.084 178.398 176.600 -0.477 0.000 1.049 170 K CA 1.636 57.786 56.287 -0.229 0.000 0.927 170 K CB -0.403 31.968 32.500 -0.215 0.000 0.713 170 K HN 0.388 nan 8.250 nan 0.000 0.443 171 L N 0.181 121.189 121.223 -0.359 0.000 2.079 171 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 171 L C 2.592 179.391 176.870 -0.118 0.000 1.081 171 L CA 1.235 55.902 54.840 -0.288 0.000 0.752 171 L CB -0.689 41.305 42.059 -0.109 0.000 0.896 171 L HN 0.237 nan 8.230 nan 0.000 0.433 172 A N 0.051 122.829 122.820 -0.069 0.000 1.898 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 172 A C 2.141 179.743 177.584 0.029 0.000 1.181 172 A CA 1.373 53.410 52.037 -0.002 0.000 0.620 172 A CB -0.393 18.610 19.000 0.006 0.000 0.819 172 A HN 0.443 nan 8.150 nan 0.000 0.442 173 E N -0.779 119.423 120.200 0.003 0.000 2.097 173 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 173 E C 1.867 178.600 176.600 0.222 0.000 1.000 173 E CA 1.430 57.876 56.400 0.076 0.000 0.804 173 E CB -0.365 29.366 29.700 0.052 0.000 0.740 173 E HN 0.686 nan 8.360 nan 0.000 0.454 174 H N 0.705 119.833 119.070 0.096 0.000 2.457 174 H HA -0.052 4.504 4.556 0.000 0.000 0.297 174 H C 1.815 177.192 175.328 0.081 0.000 1.092 174 H CA 1.036 57.136 56.048 0.087 0.000 1.309 174 H CB 0.036 29.830 29.762 0.055 0.000 1.382 174 H HN 0.132 nan 8.280 nan 0.000 0.535 175 K N 0.042 120.561 120.400 0.200 0.000 2.029 175 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 175 K C 2.234 178.913 176.600 0.131 0.000 1.042 175 K CA 1.276 57.643 56.287 0.134 0.000 0.949 175 K CB 0.045 32.604 32.500 0.098 0.000 0.740 175 K HN 0.312 nan 8.250 nan 0.000 0.442 176 I N -1.734 118.916 120.570 0.134 0.000 2.617 176 I HA -0.078 4.092 4.170 -0.000 0.000 0.256 176 I C 2.092 178.325 176.117 0.193 0.000 1.167 176 I CA 0.764 62.141 61.300 0.128 0.000 1.469 176 I CB -0.209 37.843 38.000 0.088 0.000 1.098 176 I HN -0.094 nan 8.210 nan 0.000 0.436 177 F N 3.356 123.325 119.950 0.032 0.000 2.075 177 F HA 0.065 4.592 4.527 0.000 0.000 0.297 177 F C -0.445 175.349 175.800 -0.010 0.000 1.113 177 F CA 0.970 58.974 58.000 0.007 0.000 1.218 177 F CB -2.042 36.973 39.000 0.025 0.000 0.984 177 F HN 0.087 nan 8.300 nan 0.000 0.472 178 P HA -0.092 nan 4.420 nan 0.000 0.218 178 P C 1.577 178.894 177.300 0.027 0.000 1.149 178 P CA 2.182 65.278 63.100 -0.005 0.000 0.817 178 P CB -0.333 31.360 31.700 -0.011 0.000 0.785 179 A N 0.264 123.126 122.820 0.070 0.000 1.902 179 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 179 A C 2.348 179.955 177.584 0.039 0.000 1.181 179 A CA 2.214 54.286 52.037 0.059 0.000 0.623 179 A CB -1.576 17.475 19.000 0.084 0.000 0.818 179 A HN 0.209 nan 8.150 nan 0.000 0.443 180 A N -0.654 122.202 122.820 0.061 0.000 1.897 180 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 180 A C 2.095 179.663 177.584 -0.026 0.000 1.181 180 A CA 1.564 53.605 52.037 0.007 0.000 0.620 180 A CB -0.609 18.407 19.000 0.026 0.000 0.821 180 A HN 0.680 nan 8.150 nan 0.000 0.443 181 L N -0.227 121.000 121.223 0.007 0.000 1.990 181 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 181 L C 2.364 179.205 176.870 -0.048 0.000 1.072 181 L CA 2.370 57.182 54.840 -0.046 0.000 0.755 181 L CB -0.748 41.241 42.059 -0.116 0.000 0.889 181 L HN 0.381 nan 8.230 nan 0.000 0.432 182 Q N -0.495 119.282 119.800 -0.038 0.000 2.124 182 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 182 Q C 2.393 178.364 176.000 -0.047 0.000 0.977 182 Q CA 1.828 57.611 55.803 -0.033 0.000 0.850 182 Q CB -0.450 28.278 28.738 -0.017 0.000 0.901 182 Q HN 0.566 nan 8.270 nan 0.000 0.429 183 L N -0.280 120.898 121.223 -0.075 0.000 1.994 183 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 183 L C 2.443 179.229 176.870 -0.139 0.000 1.071 183 L CA 1.004 55.754 54.840 -0.150 0.000 0.745 183 L CB -0.608 41.294 42.059 -0.262 0.000 0.892 183 L HN 0.024 nan 8.230 nan 0.000 0.431 184 V N -0.208 119.648 119.914 -0.098 0.000 2.358 184 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 184 V C 2.685 178.777 176.094 -0.003 0.000 1.047 184 V CA 1.659 63.946 62.300 -0.022 0.000 1.035 184 V CB -0.928 30.915 31.823 0.034 0.000 0.658 184 V HN 0.464 nan 8.190 nan 0.000 0.452 185 A N 0.928 123.740 122.820 -0.014 0.000 1.969 185 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 185 A C 2.460 180.037 177.584 -0.010 0.000 1.169 185 A CA 1.996 54.029 52.037 -0.006 0.000 0.635 185 A CB -0.625 18.366 19.000 -0.015 0.000 0.810 185 A HN 0.678 nan 8.150 nan 0.000 0.445 186 S N -1.820 113.867 115.700 -0.022 0.000 2.522 186 S HA 0.322 4.792 4.470 -0.000 0.000 0.227 186 S C 1.504 176.093 174.600 -0.020 0.000 0.986 186 S CA 1.108 59.297 58.200 -0.018 0.000 0.929 186 S CB -0.444 62.744 63.200 -0.019 0.000 0.769 186 S HN 1.921 nan 8.310 nan 0.000 0.529 187 G N 0.394 109.178 108.800 -0.027 0.000 2.148 187 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 187 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 187 G C 0.671 175.541 174.900 -0.049 0.000 0.981 187 G CA 0.616 45.699 45.100 -0.028 0.000 0.670 187 G HN 0.507 nan 8.290 nan 0.000 0.528 188 T N -0.854 113.651 114.554 -0.083 0.000 2.821 188 T HA 0.217 4.567 4.350 -0.000 0.000 0.267 188 T C 1.083 175.632 174.700 -0.252 0.000 1.046 188 T CA 1.473 63.504 62.100 -0.114 0.000 1.139 188 T CB 0.282 69.079 68.868 -0.118 0.000 0.871 188 T HN 0.350 nan 8.240 nan 0.000 0.454 189 V N 1.357 121.076 119.914 -0.325 0.000 2.604 189 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 189 V C -0.813 175.214 176.094 -0.112 0.000 1.043 189 V CA -0.793 61.258 62.300 -0.415 0.000 0.888 189 V CB 2.034 33.460 31.823 -0.661 0.000 0.995 189 V HN 0.260 nan 8.190 nan 0.000 0.429 190 Q N 2.936 122.706 119.800 -0.049 0.000 2.423 190 Q HA 0.521 4.861 4.340 -0.000 0.000 0.278 190 Q C -1.165 174.826 176.000 -0.016 0.000 1.097 190 Q CA -0.827 54.977 55.803 0.001 0.000 0.809 190 Q CB 2.982 31.700 28.738 -0.033 0.000 1.391 190 Q HN 0.538 nan 8.270 nan 0.000 0.428 191 L N 2.580 123.668 121.223 -0.225 0.000 2.407 191 L HA 0.267 4.607 4.340 -0.000 0.000 0.282 191 L C 0.468 177.237 176.870 -0.167 0.000 1.110 191 L CA 0.307 54.949 54.840 -0.329 0.000 0.863 191 L CB -0.220 41.403 42.059 -0.728 0.000 1.207 191 L HN 0.814 nan 8.230 nan 0.000 0.454 192 G N 3.127 111.882 108.800 -0.075 0.000 2.699 192 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.246 192 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.246 192 G C 0.673 175.538 174.900 -0.058 0.000 1.219 192 G CA -0.330 44.744 45.100 -0.044 0.000 0.866 192 G HN 0.797 nan 8.290 nan 0.000 0.572 193 E N 0.331 120.505 120.200 -0.043 0.000 2.209 193 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 193 E C 1.630 178.210 176.600 -0.035 0.000 0.993 193 E CA 1.220 57.594 56.400 -0.043 0.000 0.819 193 E CB 0.085 29.766 29.700 -0.031 0.000 0.745 193 E HN 0.612 nan 8.360 nan 0.000 0.477 194 N N -0.527 118.160 118.700 -0.023 0.000 2.313 194 N HA 0.014 4.754 4.740 -0.000 0.000 0.207 194 N C 0.972 176.473 175.510 -0.014 0.000 1.141 194 N CA 0.821 53.862 53.050 -0.014 0.000 0.830 194 N CB 0.503 38.989 38.487 -0.002 0.000 1.008 194 N HN 0.136 nan 8.380 nan 0.000 0.481 195 G N -0.423 108.359 108.800 -0.030 0.000 2.184 195 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 195 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 195 G C -0.068 174.827 174.900 -0.009 0.000 0.975 195 G CA 0.594 45.675 45.100 -0.031 0.000 0.642 195 G HN 0.552 nan 8.290 nan 0.000 0.536 196 K N -0.133 120.270 120.400 0.005 0.000 2.156 196 K HA 0.661 4.981 4.320 -0.000 0.000 0.250 196 K C 0.490 177.126 176.600 0.061 0.000 0.955 196 K CA -1.040 55.272 56.287 0.042 0.000 0.855 196 K CB 1.222 33.750 32.500 0.046 0.000 1.101 196 K HN 0.086 nan 8.250 nan 0.000 0.434 197 I N 2.733 123.375 120.570 0.120 0.000 2.533 197 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 197 I C -0.713 175.514 176.117 0.183 0.000 1.109 197 I CA 0.141 61.545 61.300 0.173 0.000 1.412 197 I CB 0.372 38.521 38.000 0.248 0.000 1.396 197 I HN 0.628 nan 8.210 nan 0.000 0.543 198 C N 8.507 127.892 119.300 0.141 0.000 2.369 198 C HA 0.487 4.947 4.460 -0.000 0.000 0.322 198 C C -0.866 174.212 174.990 0.145 0.000 1.258 198 C CA -0.676 58.435 59.018 0.156 0.000 1.487 198 C CB 0.281 28.068 27.740 0.079 0.000 2.165 198 C HN 0.804 nan 8.230 nan 0.000 0.483 199 W N 6.148 127.478 121.300 0.049 0.000 2.311 199 W HA 0.513 5.173 4.660 0.000 0.000 0.317 199 W C 0.273 176.812 176.519 0.034 0.000 1.065 199 W CA -0.359 57.013 57.345 0.045 0.000 1.364 199 W CB 0.831 30.315 29.460 0.040 0.000 1.233 199 W HN 0.584 nan 8.180 nan 0.000 0.409 200 V N 0.000 120.007 119.914 0.156 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.363 62.300 0.106 0.000 1.235 200 V CB 0.000 31.851 31.823 0.047 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556