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 3pso_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVLVLGDLH IPHRCNSLPA KFKKLLVPGK IQHILCTGNL CTKESYDYLK DATA SEQUENCE TLAGDVHIVR GDFDENLNYP EQKVVTVGQF KIGLIHGHQV IPWGDMASLA DATA SEQUENCE LLQRQFDVDI LISGHTHKFE AFEHENKFYI NPGSATGAYN ALETNIIPSF DATA SEQUENCE VLMDIQASTV VTYVYQLIGD DVKVERIEYK KS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 L N 4.800 126.069 121.223 0.078 0.000 2.329 2 L HA 0.937 5.267 4.340 -0.018 0.000 0.279 2 L C -1.771 175.150 176.870 0.085 0.000 1.014 2 L CA -0.482 54.400 54.840 0.070 0.000 0.814 2 L CB 2.142 44.224 42.059 0.039 0.000 1.257 2 L HN 0.676 nan 8.230 nan 0.000 0.424 3 V N 5.706 125.671 119.914 0.085 0.000 2.444 3 V HA 0.357 4.467 4.120 -0.018 0.000 0.294 3 V C -0.592 175.540 176.094 0.063 0.000 1.022 3 V CA -0.616 61.739 62.300 0.092 0.000 0.850 3 V CB 1.608 33.477 31.823 0.078 0.000 0.992 3 V HN 0.642 nan 8.190 nan 0.000 0.426 4 L N 7.527 128.765 121.223 0.025 0.000 2.295 4 L HA 0.480 4.810 4.340 -0.018 0.000 0.288 4 L C -0.228 176.651 176.870 0.014 0.000 1.079 4 L CA 0.082 54.913 54.840 -0.016 0.000 0.830 4 L CB 0.996 42.978 42.059 -0.129 0.000 1.200 4 L HN 0.446 nan 8.230 nan 0.000 0.438 5 V N 7.679 127.634 119.914 0.068 0.000 2.318 5 V HA 0.474 4.583 4.120 -0.018 0.000 0.271 5 V C 0.403 176.550 176.094 0.090 0.000 1.030 5 V CA -0.335 62.008 62.300 0.071 0.000 0.844 5 V CB 0.641 32.520 31.823 0.094 0.000 1.015 5 V HN 0.814 nan 8.190 nan 0.000 0.460 6 L N 3.522 124.769 121.223 0.040 0.000 2.630 6 L HA 1.146 5.476 4.340 -0.018 0.000 0.249 6 L C -0.134 176.738 176.870 0.004 0.000 1.130 6 L CA -0.362 54.508 54.840 0.050 0.000 0.987 6 L CB 1.838 43.906 42.059 0.015 0.000 1.575 6 L HN 0.770 nan 8.230 nan 0.000 0.386 7 G N -1.161 107.634 108.800 -0.009 0.000 2.369 7 G HA2 0.215 4.164 3.960 -0.018 0.000 0.295 7 G HA3 0.215 4.164 3.960 -0.018 0.000 0.295 7 G C -1.410 173.437 174.900 -0.088 0.000 1.298 7 G CA -0.098 44.964 45.100 -0.063 0.000 0.940 7 G HN 1.060 nan 8.290 nan 0.000 0.536 8 D N -0.431 119.866 120.400 -0.173 0.000 2.739 8 D HA -0.144 4.486 4.640 -0.018 0.000 0.240 8 D C 1.706 177.916 176.300 -0.151 0.000 1.114 8 D CA 1.193 55.036 54.000 -0.262 0.000 0.695 8 D CB -0.936 39.617 40.800 -0.412 0.000 1.078 8 D HN 0.465 nan 8.370 nan 0.000 0.434 9 L N -0.569 120.572 121.223 -0.136 0.000 2.071 9 L HA 0.005 4.335 4.340 -0.018 0.000 0.201 9 L C 0.947 177.890 176.870 0.122 0.000 1.076 9 L CA 0.623 55.467 54.840 0.006 0.000 0.755 9 L CB -0.206 41.845 42.059 -0.013 0.000 0.915 9 L HN 0.291 nan 8.230 nan 0.000 0.445 10 H N 0.564 119.674 119.070 0.066 0.000 2.982 10 H HA -0.024 4.522 4.556 -0.018 0.000 0.336 10 H C -0.535 174.864 175.328 0.117 0.000 1.302 10 H CA 0.281 56.381 56.048 0.086 0.000 1.204 10 H CB -1.546 28.286 29.762 0.116 0.000 1.502 10 H HN 0.171 nan 8.280 nan 0.000 0.446 11 I N 2.223 122.891 120.570 0.163 0.000 2.378 11 I HA 0.256 4.415 4.170 -0.018 0.000 0.291 11 I C -2.205 173.989 176.117 0.127 0.000 0.992 11 I CA -1.607 59.772 61.300 0.132 0.000 1.154 11 I CB 2.355 40.395 38.000 0.066 0.000 1.315 11 I HN -0.065 nan 8.210 nan 0.000 0.448 12 P HA 0.450 nan 4.420 nan 0.000 0.280 12 P C -0.533 176.879 177.300 0.187 0.000 1.477 12 P CA -0.023 63.159 63.100 0.136 0.000 1.057 12 P CB 1.446 33.197 31.700 0.084 0.000 1.181 13 H N 2.637 121.769 119.070 0.103 0.000 1.874 13 H HA 0.310 4.856 4.556 -0.017 0.000 0.163 13 H C 0.816 176.216 175.328 0.119 0.000 0.956 13 H CA 0.188 56.292 56.048 0.092 0.000 0.967 13 H CB 0.992 30.806 29.762 0.087 0.000 0.950 13 H HN 0.001 nan 8.280 nan 0.000 0.345 14 R N -0.125 120.567 120.500 0.320 0.000 2.546 14 R HA 0.397 4.727 4.340 -0.018 0.000 0.320 14 R C -0.891 175.578 176.300 0.282 0.000 1.021 14 R CA 0.280 56.569 56.100 0.314 0.000 1.088 14 R CB 0.781 31.138 30.300 0.096 0.000 1.278 14 R HN 0.167 nan 8.270 nan 0.000 0.557 15 C N -1.083 118.341 119.300 0.206 0.000 2.969 15 C HA 0.058 4.508 4.460 -0.018 0.000 0.338 15 C C 0.496 175.546 174.990 0.100 0.000 1.217 15 C CA -0.837 58.264 59.018 0.137 0.000 1.146 15 C CB 1.285 29.103 27.740 0.130 0.000 1.366 15 C HN 0.412 nan 8.230 nan 0.000 0.488 16 N N 0.952 119.689 118.700 0.061 0.000 2.300 16 N HA 0.081 4.811 4.740 -0.018 0.000 0.179 16 N C 0.363 175.889 175.510 0.026 0.000 1.016 16 N CA 1.790 54.864 53.050 0.041 0.000 0.876 16 N CB 0.439 38.940 38.487 0.024 0.000 0.979 16 N HN 0.791 nan 8.380 nan 0.000 0.432 17 S N -1.525 114.183 115.700 0.015 0.000 2.683 17 S HA 0.346 4.805 4.470 -0.018 0.000 0.269 17 S C -1.767 172.819 174.600 -0.023 0.000 1.165 17 S CA -0.710 57.477 58.200 -0.022 0.000 0.840 17 S CB -0.259 62.911 63.200 -0.049 0.000 1.169 17 S HN -0.028 nan 8.310 nan 0.000 0.490 18 L N 2.836 124.011 121.223 -0.080 0.000 2.514 18 L HA 0.345 4.675 4.340 -0.018 0.000 0.280 18 L C -2.172 174.704 176.870 0.010 0.000 1.223 18 L CA -0.662 54.160 54.840 -0.029 0.000 0.864 18 L CB -0.247 41.734 42.059 -0.128 0.000 1.118 18 L HN 0.440 nan 8.230 nan 0.000 0.494 19 P HA -0.009 nan 4.420 nan 0.000 0.260 19 P C 0.066 177.362 177.300 -0.007 0.000 1.185 19 P CA 0.415 63.477 63.100 -0.064 0.000 0.763 19 P CB 0.618 32.128 31.700 -0.317 0.000 0.776 20 A N 5.909 128.722 122.820 -0.013 0.000 1.881 20 A HA -0.299 4.010 4.320 -0.018 0.000 0.219 20 A C 1.828 179.449 177.584 0.061 0.000 1.215 20 A CA 1.763 53.814 52.037 0.023 0.000 0.648 20 A CB -1.054 17.951 19.000 0.008 0.000 0.832 20 A HN 0.521 nan 8.150 nan 0.000 0.455 21 K N -1.536 118.871 120.400 0.012 0.000 2.442 21 K HA -0.132 4.177 4.320 -0.018 0.000 0.200 21 K C 1.529 178.282 176.600 0.255 0.000 1.045 21 K CA 1.327 57.650 56.287 0.060 0.000 0.937 21 K CB -0.332 32.147 32.500 -0.036 0.000 0.757 21 K HN 0.728 nan 8.250 nan 0.000 0.474 22 F N 1.038 121.059 119.950 0.118 0.000 2.298 22 F HA -0.040 4.477 4.527 -0.017 0.000 0.282 22 F C 1.934 177.791 175.800 0.095 0.000 1.045 22 F CA -0.041 58.064 58.000 0.175 0.000 1.280 22 F CB 0.157 39.277 39.000 0.201 0.000 1.114 22 F HN -0.088 nan 8.300 nan 0.000 0.546 23 K N 0.832 121.396 120.400 0.272 0.000 2.442 23 K HA -0.177 4.132 4.320 -0.018 0.000 0.200 23 K C 1.061 177.747 176.600 0.144 0.000 1.045 23 K CA 1.015 57.414 56.287 0.187 0.000 0.937 23 K CB -0.394 32.196 32.500 0.150 0.000 0.757 23 K HN 0.293 nan 8.250 nan 0.000 0.474 24 K N 0.699 121.189 120.400 0.151 0.000 2.487 24 K HA 0.074 4.384 4.320 -0.018 0.000 0.192 24 K C 1.079 177.738 176.600 0.099 0.000 1.027 24 K CA 0.452 56.807 56.287 0.113 0.000 1.054 24 K CB 0.193 32.763 32.500 0.117 0.000 0.824 24 K HN 0.202 nan 8.250 nan 0.000 0.510 25 L N -0.414 120.866 121.223 0.094 0.000 2.993 25 L HA 0.208 4.537 4.340 -0.018 0.000 0.264 25 L C 0.280 177.113 176.870 -0.062 0.000 1.154 25 L CA -0.154 54.715 54.840 0.048 0.000 0.972 25 L CB 0.366 42.497 42.059 0.119 0.000 1.373 25 L HN -0.051 nan 8.230 nan 0.000 0.564 26 L N 1.986 123.161 121.223 -0.080 0.000 2.302 26 L HA 0.360 4.690 4.340 -0.018 0.000 0.285 26 L C -0.646 176.161 176.870 -0.105 0.000 1.090 26 L CA -0.190 54.560 54.840 -0.149 0.000 0.866 26 L CB 1.036 43.004 42.059 -0.152 0.000 1.244 26 L HN -0.103 nan 8.230 nan 0.000 0.435 27 V N 5.262 125.106 119.914 -0.117 0.000 2.555 27 V HA 0.464 4.573 4.120 -0.018 0.000 0.302 27 V C -2.017 173.995 176.094 -0.137 0.000 1.038 27 V CA -1.925 60.313 62.300 -0.105 0.000 0.887 27 V CB 2.750 34.534 31.823 -0.064 0.000 0.991 27 V HN 0.461 nan 8.190 nan 0.000 0.434 28 P HA 0.269 nan 4.420 nan 0.000 0.269 28 P C 0.546 177.777 177.300 -0.114 0.000 1.209 28 P CA 1.066 64.074 63.100 -0.152 0.000 0.776 28 P CB 0.631 32.242 31.700 -0.148 0.000 0.876 29 G N 1.461 110.193 108.800 -0.114 0.000 2.160 29 G HA2 -0.229 3.720 3.960 -0.018 0.000 0.244 29 G HA3 -0.229 3.720 3.960 -0.018 0.000 0.244 29 G C 0.733 175.585 174.900 -0.079 0.000 1.022 29 G CA 0.017 45.063 45.100 -0.089 0.000 0.741 29 G HN 0.530 nan 8.290 nan 0.000 0.508 30 K N -1.245 119.101 120.400 -0.091 0.000 2.485 30 K HA 0.260 4.570 4.320 -0.018 0.000 0.200 30 K C 0.908 177.463 176.600 -0.076 0.000 1.352 30 K CA 0.379 56.620 56.287 -0.076 0.000 0.953 30 K CB 0.599 33.050 32.500 -0.082 0.000 1.387 30 K HN 0.412 nan 8.250 nan 0.000 0.512 31 I N 2.492 123.003 120.570 -0.098 0.000 2.395 31 I HA 0.088 4.247 4.170 -0.018 0.000 0.289 31 I C 1.283 177.339 176.117 -0.102 0.000 1.023 31 I CA -0.128 61.120 61.300 -0.088 0.000 1.350 31 I CB 1.308 39.242 38.000 -0.110 0.000 1.409 31 I HN -0.058 nan 8.210 nan 0.000 0.507 32 Q N 3.004 122.755 119.800 -0.082 0.000 2.061 32 Q HA 0.097 4.426 4.340 -0.018 0.000 0.195 32 Q C -0.189 175.608 176.000 -0.339 0.000 0.967 32 Q CA 1.510 57.200 55.803 -0.188 0.000 0.829 32 Q CB 0.080 28.750 28.738 -0.114 0.000 0.900 32 Q HN 0.652 nan 8.270 nan 0.000 0.450 33 H N -1.629 117.435 119.070 -0.010 0.000 2.622 33 H HA 0.585 5.130 4.556 -0.017 0.000 0.363 33 H C -1.063 174.260 175.328 -0.009 0.000 1.151 33 H CA -0.677 55.380 56.048 0.015 0.000 1.184 33 H CB 1.640 31.442 29.762 0.067 0.000 1.643 33 H HN -0.029 nan 8.280 nan 0.000 0.531 34 I N 2.968 123.610 120.570 0.121 0.000 2.465 34 I HA 0.253 4.413 4.170 -0.018 0.000 0.291 34 I C -0.983 175.196 176.117 0.104 0.000 1.014 34 I CA -0.494 60.836 61.300 0.049 0.000 1.093 34 I CB 1.651 39.620 38.000 -0.052 0.000 1.267 34 I HN 0.228 nan 8.210 nan 0.000 0.431 35 L N 5.980 127.247 121.223 0.073 0.000 2.319 35 L HA 0.518 4.847 4.340 -0.018 0.000 0.281 35 L C -0.729 176.153 176.870 0.019 0.000 1.005 35 L CA -0.479 54.401 54.840 0.067 0.000 0.828 35 L CB 1.611 43.695 42.059 0.042 0.000 1.227 35 L HN 0.593 nan 8.230 nan 0.000 0.415 36 C N 2.350 121.649 119.300 -0.002 0.000 2.322 36 C HA 0.445 4.895 4.460 -0.018 0.000 0.324 36 C C 1.553 176.506 174.990 -0.062 0.000 1.284 36 C CA -0.277 58.712 59.018 -0.048 0.000 1.606 36 C CB 0.956 28.643 27.740 -0.088 0.000 2.251 36 C HN 0.937 nan 8.230 nan 0.000 0.502 37 T N 2.231 116.756 114.554 -0.049 0.000 3.366 37 T HA 0.480 4.819 4.350 -0.018 0.000 0.249 37 T C 0.900 175.510 174.700 -0.149 0.000 1.028 37 T CA 0.617 62.709 62.100 -0.013 0.000 0.938 37 T CB -0.755 68.157 68.868 0.075 0.000 1.046 37 T HN 1.985 nan 8.240 nan 0.000 0.587 38 G N 1.913 110.560 108.800 -0.256 0.000 2.782 38 G HA2 -0.208 3.742 3.960 -0.018 0.000 0.228 38 G HA3 -0.208 3.742 3.960 -0.018 0.000 0.228 38 G C -0.050 174.583 174.900 -0.446 0.000 1.372 38 G CA -0.454 44.397 45.100 -0.415 0.000 0.862 38 G HN 0.655 nan 8.290 nan 0.000 0.547 39 N N -1.528 116.908 118.700 -0.439 0.000 2.815 39 N HA -0.192 4.538 4.740 -0.018 0.000 0.248 39 N C 1.413 176.719 175.510 -0.340 0.000 1.110 39 N CA 0.569 53.349 53.050 -0.450 0.000 0.699 39 N CB -1.032 37.038 38.487 -0.696 0.000 1.040 39 N HN 0.699 nan 8.380 nan 0.000 0.555 40 L N -1.780 119.336 121.223 -0.178 0.000 2.217 40 L HA 0.023 4.353 4.340 -0.018 0.000 0.211 40 L C 1.670 178.534 176.870 -0.011 0.000 1.107 40 L CA 0.540 55.336 54.840 -0.073 0.000 0.783 40 L CB -0.122 41.933 42.059 -0.006 0.000 0.919 40 L HN 0.479 nan 8.230 nan 0.000 0.442 41 C N -0.386 118.914 119.300 0.000 0.000 4.400 41 C HA -0.199 4.251 4.460 -0.018 0.000 0.275 41 C C 0.894 175.935 174.990 0.084 0.000 1.391 41 C CA 1.181 60.234 59.018 0.058 0.000 1.816 41 C CB -2.756 25.040 27.740 0.093 0.000 1.404 41 C HN 0.794 nan 8.230 nan 0.000 0.754 42 T N -2.888 111.721 114.554 0.092 0.000 2.733 42 T HA 0.442 4.781 4.350 -0.018 0.000 0.312 42 T C 0.241 175.015 174.700 0.124 0.000 1.590 42 T CA -0.169 61.988 62.100 0.096 0.000 1.005 42 T CB 1.076 69.996 68.868 0.087 0.000 1.528 42 T HN -0.005 nan 8.240 nan 0.000 0.496 43 K N 0.912 121.378 120.400 0.110 0.000 2.076 43 K HA 0.221 4.531 4.320 -0.018 0.000 0.204 43 K C 1.927 178.626 176.600 0.164 0.000 1.051 43 K CA 1.751 58.122 56.287 0.140 0.000 0.949 43 K CB -0.285 32.268 32.500 0.089 0.000 0.726 43 K HN 0.659 nan 8.250 nan 0.000 0.443 44 E N -0.222 120.048 120.200 0.117 0.000 2.132 44 E HA -0.299 4.040 4.350 -0.018 0.000 0.218 44 E C 1.742 178.420 176.600 0.130 0.000 1.058 44 E CA 2.413 58.876 56.400 0.106 0.000 0.882 44 E CB -0.119 29.625 29.700 0.073 0.000 0.774 44 E HN 0.259 nan 8.360 nan 0.000 0.467 45 S N -0.531 115.240 115.700 0.118 0.000 2.355 45 S HA -0.191 4.269 4.470 -0.018 0.000 0.222 45 S C 1.671 176.361 174.600 0.151 0.000 1.031 45 S CA 1.198 59.465 58.200 0.112 0.000 0.993 45 S CB -0.558 62.678 63.200 0.059 0.000 0.859 45 S HN 0.397 nan 8.310 nan 0.000 0.453 46 Y N 2.802 123.142 120.300 0.067 0.000 2.193 46 Y HA -0.246 4.294 4.550 -0.018 0.000 0.285 46 Y C 1.773 177.704 175.900 0.052 0.000 1.166 46 Y CA 1.802 59.936 58.100 0.056 0.000 1.181 46 Y CB -0.344 38.172 38.460 0.093 0.000 0.976 46 Y HN 0.256 nan 8.280 nan 0.000 0.520 47 D N -1.529 118.939 120.400 0.113 0.000 2.162 47 D HA -0.187 4.443 4.640 -0.018 0.000 0.205 47 D C 1.853 178.133 176.300 -0.033 0.000 0.964 47 D CA 1.162 55.179 54.000 0.028 0.000 0.847 47 D CB -0.776 40.094 40.800 0.116 0.000 0.988 47 D HN 0.453 nan 8.370 nan 0.000 0.480 48 Y N 2.057 122.316 120.300 -0.068 0.000 2.069 48 Y HA -0.270 4.269 4.550 -0.018 0.000 0.278 48 Y C 2.276 178.091 175.900 -0.141 0.000 1.175 48 Y CA 1.468 59.518 58.100 -0.082 0.000 1.134 48 Y CB -0.497 37.929 38.460 -0.057 0.000 0.965 48 Y HN -0.139 nan 8.280 nan 0.000 0.498 49 L N 0.324 121.495 121.223 -0.086 0.000 2.046 49 L HA -0.226 4.104 4.340 -0.018 0.000 0.208 49 L C 2.492 179.150 176.870 -0.354 0.000 1.077 49 L CA 1.562 56.260 54.840 -0.236 0.000 0.747 49 L CB -0.531 41.408 42.059 -0.200 0.000 0.896 49 L HN 0.052 nan 8.230 nan 0.000 0.432 50 K N -0.450 119.698 120.400 -0.420 0.000 2.360 50 K HA -0.136 4.173 4.320 -0.018 0.000 0.201 50 K C 2.090 178.533 176.600 -0.263 0.000 1.046 50 K CA 1.613 57.670 56.287 -0.383 0.000 0.945 50 K CB -0.406 31.850 32.500 -0.407 0.000 0.750 50 K HN 0.563 nan 8.250 nan 0.000 0.464 51 T N -1.616 112.769 114.554 -0.282 0.000 2.851 51 T HA -0.023 4.317 4.350 -0.018 0.000 0.262 51 T C 2.104 176.643 174.700 -0.268 0.000 1.043 51 T CA 0.517 62.463 62.100 -0.257 0.000 1.140 51 T CB -0.275 68.421 68.868 -0.287 0.000 0.872 51 T HN 0.088 nan 8.240 nan 0.000 0.446 52 L N 1.120 122.139 121.223 -0.339 0.000 2.141 52 L HA 0.373 4.703 4.340 -0.018 0.000 0.209 52 L C 1.424 178.164 176.870 -0.217 0.000 1.094 52 L CA 0.688 55.353 54.840 -0.291 0.000 0.763 52 L CB -0.518 41.339 42.059 -0.335 0.000 0.908 52 L HN 0.507 nan 8.230 nan 0.000 0.437 53 A N -1.485 121.205 122.820 -0.216 0.000 2.606 53 A HA 0.618 4.928 4.320 -0.018 0.000 0.293 53 A C 0.493 177.966 177.584 -0.185 0.000 1.082 53 A CA 0.014 51.940 52.037 -0.185 0.000 0.685 53 A CB 0.847 19.743 19.000 -0.173 0.000 1.284 53 A HN 0.023 nan 8.150 nan 0.000 0.408 54 G N -0.588 108.115 108.800 -0.163 0.000 2.408 54 G HA2 0.041 3.990 3.960 -0.018 0.000 0.213 54 G HA3 0.041 3.990 3.960 -0.018 0.000 0.213 54 G C 0.384 175.192 174.900 -0.153 0.000 1.177 54 G CA 0.845 45.860 45.100 -0.142 0.000 0.802 54 G HN 0.730 nan 8.290 nan 0.000 0.533 55 D N 1.598 121.892 120.400 -0.177 0.000 2.479 55 D HA 0.122 4.752 4.640 -0.018 0.000 0.253 55 D C -0.210 175.980 176.300 -0.182 0.000 1.278 55 D CA 0.101 53.988 54.000 -0.189 0.000 1.145 55 D CB -0.019 40.647 40.800 -0.223 0.000 1.118 55 D HN -0.077 nan 8.370 nan 0.000 0.513 56 V N 5.231 125.011 119.914 -0.223 0.000 2.370 56 V HA 0.171 4.280 4.120 -0.018 0.000 0.279 56 V C 0.238 176.187 176.094 -0.242 0.000 1.029 56 V CA -0.720 61.470 62.300 -0.183 0.000 0.870 56 V CB 1.548 33.242 31.823 -0.216 0.000 0.984 56 V HN 0.391 nan 8.190 nan 0.000 0.451 57 H N 5.634 124.728 119.070 0.039 0.000 2.595 57 H HA 0.544 5.090 4.556 -0.017 0.000 0.313 57 H C -0.479 174.846 175.328 -0.005 0.000 1.023 57 H CA -0.204 55.870 56.048 0.042 0.000 1.218 57 H CB 2.221 32.008 29.762 0.041 0.000 1.403 57 H HN 0.612 nan 8.280 nan 0.000 0.477 58 I N 3.472 124.079 120.570 0.062 0.000 2.646 58 I HA 0.449 4.609 4.170 -0.018 0.000 0.299 58 I C -0.655 175.388 176.117 -0.124 0.000 1.036 58 I CA -1.077 60.158 61.300 -0.108 0.000 1.074 58 I CB 1.826 39.638 38.000 -0.313 0.000 1.258 58 I HN 0.273 nan 8.210 nan 0.000 0.430 59 V N 3.732 123.565 119.914 -0.134 0.000 2.715 59 V HA 0.598 4.708 4.120 -0.018 0.000 0.310 59 V C -0.142 175.906 176.094 -0.078 0.000 1.054 59 V CA -0.949 61.325 62.300 -0.043 0.000 0.928 59 V CB 1.560 33.395 31.823 0.019 0.000 1.007 59 V HN 0.929 nan 8.190 nan 0.000 0.437 60 R N 1.888 122.423 120.500 0.059 0.000 2.489 60 R HA 0.531 4.860 4.340 -0.018 0.000 0.287 60 R C 0.502 176.819 176.300 0.029 0.000 1.053 60 R CA 0.758 56.909 56.100 0.085 0.000 1.036 60 R CB 0.562 30.954 30.300 0.153 0.000 0.966 60 R HN 1.176 nan 8.270 nan 0.000 0.432 61 G N 1.850 110.563 108.800 -0.144 0.000 2.990 61 G HA2 0.126 4.076 3.960 -0.018 0.000 0.208 61 G HA3 0.126 4.076 3.960 -0.018 0.000 0.208 61 G C -1.175 173.478 174.900 -0.411 0.000 1.334 61 G CA -0.763 44.198 45.100 -0.233 0.000 1.024 61 G HN 0.758 nan 8.290 nan 0.000 0.574 62 D N -0.962 118.972 120.400 -0.777 0.000 2.382 62 D HA 0.224 4.853 4.640 -0.018 0.000 0.259 62 D C 0.144 176.058 176.300 -0.644 0.000 1.224 62 D CA -0.368 52.957 54.000 -1.126 0.000 0.894 62 D CB -0.179 39.943 40.800 -1.130 0.000 1.127 62 D HN 0.492 nan 8.370 nan 0.000 0.487 63 F N -1.247 118.686 119.950 -0.028 0.000 2.748 63 F HA -0.272 4.246 4.527 -0.015 0.000 0.370 63 F C 0.353 176.153 175.800 0.000 0.000 0.620 63 F CA 0.290 58.291 58.000 0.003 0.000 1.233 63 F CB -2.089 36.914 39.000 0.005 0.000 1.708 63 F HN 0.313 nan 8.300 nan 0.000 0.298 64 D N 2.178 122.618 120.400 0.067 0.000 2.502 64 D HA 0.022 4.651 4.640 -0.018 0.000 0.249 64 D C 1.483 177.836 176.300 0.089 0.000 1.188 64 D CA 0.796 54.841 54.000 0.075 0.000 0.890 64 D CB 0.434 41.267 40.800 0.054 0.000 1.140 64 D HN 0.600 nan 8.370 nan 0.000 0.505 65 E N 2.586 122.833 120.200 0.078 0.000 2.481 65 E HA -0.168 4.171 4.350 -0.018 0.000 0.195 65 E C 0.155 176.736 176.600 -0.032 0.000 1.047 65 E CA -0.031 56.391 56.400 0.035 0.000 0.867 65 E CB 0.191 29.909 29.700 0.030 0.000 0.858 65 E HN 0.226 nan 8.360 nan 0.000 0.513 66 N N 1.050 119.706 118.700 -0.074 0.000 2.499 66 N HA 0.097 4.827 4.740 -0.018 0.000 0.281 66 N C 0.300 175.655 175.510 -0.259 0.000 1.098 66 N CA -0.190 52.671 53.050 -0.315 0.000 0.979 66 N CB 1.389 39.364 38.487 -0.852 0.000 1.121 66 N HN 0.082 nan 8.380 nan 0.000 0.466 67 L N 2.380 123.458 121.223 -0.243 0.000 2.638 67 L HA 0.353 4.682 4.340 -0.018 0.000 0.232 67 L C 1.053 177.848 176.870 -0.125 0.000 1.099 67 L CA 0.057 54.823 54.840 -0.124 0.000 0.883 67 L CB -0.123 41.888 42.059 -0.081 0.000 1.136 67 L HN 0.370 nan 8.230 nan 0.000 0.492 68 N N -0.518 118.040 118.700 -0.236 0.000 2.461 68 N HA -0.005 4.725 4.740 -0.018 0.000 0.188 68 N C -0.424 175.061 175.510 -0.042 0.000 1.134 68 N CA 0.315 53.269 53.050 -0.160 0.000 0.878 68 N CB -0.142 38.226 38.487 -0.199 0.000 0.972 68 N HN 0.345 nan 8.380 nan 0.000 0.456 69 Y N 1.642 121.924 120.300 -0.029 0.000 2.452 69 Y HA 0.232 4.770 4.550 -0.019 0.000 0.348 69 Y C -1.782 174.120 175.900 0.005 0.000 0.985 69 Y CA -2.841 55.252 58.100 -0.011 0.000 1.214 69 Y CB 0.512 38.959 38.460 -0.022 0.000 1.136 69 Y HN -0.040 nan 8.280 nan 0.000 0.523 70 P HA -0.085 nan 4.420 nan 0.000 0.267 70 P C 0.268 177.623 177.300 0.092 0.000 1.200 70 P CA 0.145 63.307 63.100 0.103 0.000 0.772 70 P CB 1.113 32.865 31.700 0.087 0.000 0.855 71 E N 0.711 120.951 120.200 0.066 0.000 2.208 71 E HA -0.130 4.210 4.350 -0.018 0.000 0.193 71 E C 0.581 177.212 176.600 0.052 0.000 0.988 71 E CA 1.151 57.589 56.400 0.064 0.000 0.828 71 E CB 0.366 30.089 29.700 0.037 0.000 0.763 71 E HN 0.609 nan 8.360 nan 0.000 0.478 72 Q N -0.014 119.807 119.800 0.036 0.000 2.275 72 Q HA 0.437 4.767 4.340 -0.018 0.000 0.258 72 Q C -1.126 174.885 176.000 0.018 0.000 0.960 72 Q CA -0.620 55.197 55.803 0.024 0.000 0.801 72 Q CB 1.808 30.552 28.738 0.009 0.000 1.302 72 Q HN -0.259 nan 8.270 nan 0.000 0.433 73 K N 1.619 122.026 120.400 0.011 0.000 2.123 73 K HA 0.643 4.953 4.320 -0.018 0.000 0.259 73 K C -1.070 175.507 176.600 -0.038 0.000 0.960 73 K CA -0.874 55.407 56.287 -0.010 0.000 0.872 73 K CB 2.082 34.574 32.500 -0.013 0.000 1.079 73 K HN 0.501 nan 8.250 nan 0.000 0.440 74 V N 3.592 123.475 119.914 -0.052 0.000 2.380 74 V HA 0.231 4.340 4.120 -0.018 0.000 0.286 74 V C -0.680 175.354 176.094 -0.101 0.000 1.015 74 V CA -0.942 61.321 62.300 -0.062 0.000 0.834 74 V CB 1.438 33.242 31.823 -0.032 0.000 1.009 74 V HN 0.433 nan 8.190 nan 0.000 0.428 75 V N 2.781 122.604 119.914 -0.153 0.000 2.435 75 V HA 0.478 4.587 4.120 -0.018 0.000 0.290 75 V C 0.475 176.489 176.094 -0.134 0.000 1.030 75 V CA -0.471 61.696 62.300 -0.222 0.000 0.881 75 V CB 1.619 33.200 31.823 -0.404 0.000 0.983 75 V HN 0.788 nan 8.190 nan 0.000 0.445 76 T N 4.370 118.867 114.554 -0.096 0.000 2.832 76 T HA 0.514 4.853 4.350 -0.018 0.000 0.296 76 T C -0.156 174.490 174.700 -0.090 0.000 0.968 76 T CA -0.185 61.884 62.100 -0.051 0.000 1.107 76 T CB 1.164 70.019 68.868 -0.021 0.000 0.916 76 T HN 0.502 nan 8.240 nan 0.000 0.517 77 V N 3.288 123.167 119.914 -0.057 0.000 2.447 77 V HA 0.664 4.773 4.120 -0.018 0.000 0.292 77 V C 0.984 177.123 176.094 0.074 0.000 1.021 77 V CA -0.128 62.109 62.300 -0.106 0.000 0.850 77 V CB 0.557 32.254 31.823 -0.210 0.000 1.005 77 V HN 1.200 nan 8.190 nan 0.000 0.426 78 G N 5.236 114.082 108.800 0.077 0.000 2.602 78 G HA2 -0.321 3.628 3.960 -0.018 0.000 0.310 78 G HA3 -0.321 3.628 3.960 -0.018 0.000 0.310 78 G C 0.385 175.324 174.900 0.064 0.000 1.183 78 G CA 0.887 46.055 45.100 0.113 0.000 0.979 78 G HN 0.841 nan 8.290 nan 0.000 0.545 79 Q N -0.133 119.687 119.800 0.033 0.000 2.175 79 Q HA 0.601 4.930 4.340 -0.018 0.000 0.225 79 Q C -0.554 175.252 176.000 -0.323 0.000 0.837 79 Q CA -0.145 55.559 55.803 -0.164 0.000 1.032 79 Q CB 0.586 29.164 28.738 -0.268 0.000 1.137 79 Q HN 0.329 nan 8.270 nan 0.000 0.483 80 F N 1.471 121.404 119.950 -0.028 0.000 2.402 80 F HA 0.353 4.869 4.527 -0.018 0.000 0.355 80 F C 0.305 176.088 175.800 -0.028 0.000 1.123 80 F CA -0.967 57.024 58.000 -0.015 0.000 1.021 80 F CB 1.408 40.405 39.000 -0.005 0.000 1.160 80 F HN -0.190 nan 8.300 nan 0.000 0.451 81 K N 5.048 125.516 120.400 0.115 0.000 2.349 81 K HA 0.430 4.739 4.320 -0.018 0.000 0.289 81 K C -0.663 175.976 176.600 0.065 0.000 1.064 81 K CA -0.008 56.312 56.287 0.056 0.000 0.947 81 K CB 0.528 33.042 32.500 0.023 0.000 1.007 81 K HN 0.575 nan 8.250 nan 0.000 0.478 82 I N 3.272 123.850 120.570 0.013 0.000 2.390 82 I HA 0.185 4.345 4.170 -0.018 0.000 0.283 82 I C 0.723 176.809 176.117 -0.052 0.000 1.016 82 I CA -0.790 60.501 61.300 -0.015 0.000 1.151 82 I CB 1.643 39.624 38.000 -0.030 0.000 1.293 82 I HN 0.609 nan 8.210 nan 0.000 0.458 83 G N 5.996 114.759 108.800 -0.061 0.000 2.527 83 G HA2 0.491 4.441 3.960 -0.018 0.000 0.248 83 G HA3 0.491 4.441 3.960 -0.018 0.000 0.248 83 G C -1.074 173.789 174.900 -0.062 0.000 1.231 83 G CA -0.143 44.922 45.100 -0.059 0.000 0.838 83 G HN 0.443 nan 8.290 nan 0.000 0.570 84 L N 1.864 123.063 121.223 -0.039 0.000 2.543 84 L HA 0.758 5.088 4.340 -0.018 0.000 0.265 84 L C -1.132 175.740 176.870 0.004 0.000 0.945 84 L CA -0.690 54.136 54.840 -0.023 0.000 0.869 84 L CB 1.707 43.752 42.059 -0.024 0.000 1.294 84 L HN 0.572 nan 8.230 nan 0.000 0.405 85 I N 2.768 123.351 120.570 0.022 0.000 2.841 85 I HA 0.286 4.445 4.170 -0.018 0.000 0.298 85 I C 0.280 176.469 176.117 0.120 0.000 1.304 85 I CA -0.590 60.743 61.300 0.055 0.000 1.019 85 I CB 2.107 40.123 38.000 0.027 0.000 1.282 85 I HN 0.906 nan 8.210 nan 0.000 0.432 86 H N 5.262 124.357 119.070 0.042 0.000 2.387 86 H HA 0.000 4.545 4.556 -0.019 0.000 0.299 86 H C 1.307 176.698 175.328 0.106 0.000 1.099 86 H CA 2.003 58.094 56.048 0.072 0.000 1.315 86 H CB 0.098 29.921 29.762 0.101 0.000 1.380 86 H HN 0.845 nan 8.280 nan 0.000 0.513 87 G N -0.466 108.329 108.800 -0.009 0.000 2.141 87 G HA2 -0.313 3.637 3.960 -0.018 0.000 0.242 87 G HA3 -0.313 3.637 3.960 -0.018 0.000 0.242 87 G C 1.086 175.823 174.900 -0.272 0.000 0.982 87 G CA 0.729 45.766 45.100 -0.105 0.000 0.662 87 G HN 0.742 nan 8.290 nan 0.000 0.527 88 H N -0.766 117.856 119.070 -0.746 0.000 2.418 88 H HA 0.152 4.699 4.556 -0.016 0.000 0.300 88 H C 2.198 177.261 175.328 -0.441 0.000 1.041 88 H CA 1.366 56.791 56.048 -1.038 0.000 1.364 88 H CB -0.661 28.271 29.762 -1.383 0.000 1.439 88 H HN 0.363 nan 8.280 nan 0.000 0.540 89 Q N 1.543 120.679 119.800 -1.106 0.000 2.129 89 Q HA -0.183 4.146 4.340 -0.018 0.000 0.218 89 Q C 0.753 176.525 176.000 -0.381 0.000 1.040 89 Q CA 2.085 57.424 55.803 -0.774 0.000 0.913 89 Q CB -0.719 27.740 28.738 -0.466 0.000 1.030 89 Q HN 0.276 nan 8.270 nan 0.000 0.419 90 V N 0.374 120.141 119.914 -0.244 0.000 4.364 90 V HA -0.213 3.897 4.120 -0.018 0.000 0.463 90 V C -0.502 175.513 176.094 -0.133 0.000 0.683 90 V CA 0.433 62.656 62.300 -0.129 0.000 1.829 90 V CB -0.318 31.462 31.823 -0.071 0.000 2.191 90 V HN 0.381 nan 8.190 nan 0.000 0.495 91 I N 9.673 130.153 120.570 -0.151 0.000 2.315 91 I HA 0.458 4.618 4.170 -0.018 0.000 0.291 91 I C -1.713 174.300 176.117 -0.173 0.000 1.006 91 I CA -2.236 58.953 61.300 -0.186 0.000 1.265 91 I CB 1.710 39.562 38.000 -0.248 0.000 1.387 91 I HN 0.485 nan 8.210 nan 0.000 0.475 92 P HA -0.080 nan 4.420 nan 0.000 0.256 92 P C 0.121 177.405 177.300 -0.027 0.000 1.173 92 P CA 0.517 63.608 63.100 -0.015 0.000 0.768 92 P CB 0.128 31.822 31.700 -0.010 0.000 0.758 93 W N 3.550 124.835 121.300 -0.023 0.000 2.321 93 W HA -0.145 4.508 4.660 -0.011 0.000 0.306 93 W C 2.434 178.936 176.519 -0.028 0.000 1.217 93 W CA 2.105 59.435 57.345 -0.025 0.000 1.257 93 W CB -0.627 28.825 29.460 -0.014 0.000 1.145 93 W HN 0.466 nan 8.180 nan 0.000 0.509 94 G N -1.354 107.589 108.800 0.238 0.000 2.598 94 G HA2 -0.168 3.781 3.960 -0.018 0.000 0.215 94 G HA3 -0.168 3.781 3.960 -0.018 0.000 0.215 94 G C -0.007 174.937 174.900 0.073 0.000 1.131 94 G CA 0.319 45.512 45.100 0.155 0.000 0.785 94 G HN 0.039 nan 8.290 nan 0.000 0.539 95 D N 0.941 121.356 120.400 0.025 0.000 2.498 95 D HA 0.143 4.772 4.640 -0.018 0.000 0.229 95 D C 1.947 178.217 176.300 -0.049 0.000 1.188 95 D CA -0.321 53.668 54.000 -0.019 0.000 1.028 95 D CB 0.112 40.885 40.800 -0.045 0.000 1.087 95 D HN -0.091 nan 8.370 nan 0.000 0.510 96 M N 2.006 121.594 119.600 -0.021 0.000 2.149 96 M HA -0.119 4.350 4.480 -0.018 0.000 0.261 96 M C 2.050 178.309 176.300 -0.068 0.000 1.064 96 M CA 0.893 56.174 55.300 -0.033 0.000 1.102 96 M CB -1.392 31.209 32.600 0.002 0.000 1.369 96 M HN 0.447 nan 8.290 nan 0.000 0.408 97 A N 0.176 122.962 122.820 -0.057 0.000 1.859 97 A HA -0.179 4.130 4.320 -0.018 0.000 0.217 97 A C 2.568 180.095 177.584 -0.095 0.000 1.198 97 A CA 2.481 54.480 52.037 -0.064 0.000 0.629 97 A CB -1.143 17.829 19.000 -0.047 0.000 0.830 97 A HN 0.472 nan 8.150 nan 0.000 0.446 98 S N -0.634 115.002 115.700 -0.106 0.000 2.374 98 S HA -0.173 4.286 4.470 -0.018 0.000 0.227 98 S C 1.816 176.293 174.600 -0.205 0.000 1.037 98 S CA 1.688 59.804 58.200 -0.140 0.000 1.024 98 S CB -0.451 62.664 63.200 -0.141 0.000 0.861 98 S HN 0.367 nan 8.310 nan 0.000 0.456 99 L N 1.260 122.337 121.223 -0.243 0.000 2.046 99 L HA -0.047 4.283 4.340 -0.018 0.000 0.208 99 L C 2.536 179.233 176.870 -0.289 0.000 1.077 99 L CA 1.803 56.434 54.840 -0.349 0.000 0.747 99 L CB -1.119 40.727 42.059 -0.355 0.000 0.896 99 L HN 0.310 nan 8.230 nan 0.000 0.432 100 A N -1.125 121.583 122.820 -0.187 0.000 2.015 100 A HA -0.091 4.218 4.320 -0.018 0.000 0.219 100 A C 2.041 179.539 177.584 -0.144 0.000 1.163 100 A CA 1.152 53.102 52.037 -0.146 0.000 0.646 100 A CB -0.674 18.271 19.000 -0.092 0.000 0.806 100 A HN 0.393 nan 8.150 nan 0.000 0.448 101 L N -0.755 120.381 121.223 -0.145 0.000 2.599 101 L HA 0.066 4.396 4.340 -0.018 0.000 0.230 101 L C 1.439 178.223 176.870 -0.145 0.000 1.141 101 L CA 0.006 54.775 54.840 -0.117 0.000 0.877 101 L CB 0.040 42.043 42.059 -0.093 0.000 1.009 101 L HN 0.191 nan 8.230 nan 0.000 0.447 102 L N -0.987 120.092 121.223 -0.239 0.000 2.515 102 L HA 0.093 4.423 4.340 -0.018 0.000 0.223 102 L C 2.178 178.819 176.870 -0.381 0.000 1.079 102 L CA 0.991 55.627 54.840 -0.340 0.000 0.857 102 L CB -0.558 41.161 42.059 -0.566 0.000 1.050 102 L HN 0.263 nan 8.230 nan 0.000 0.476 103 Q N -0.415 119.208 119.800 -0.295 0.000 2.541 103 Q HA -0.146 4.183 4.340 -0.018 0.000 0.215 103 Q C 1.903 177.882 176.000 -0.035 0.000 0.977 103 Q CA 0.506 56.210 55.803 -0.166 0.000 0.934 103 Q CB 0.064 28.732 28.738 -0.116 0.000 0.988 103 Q HN 0.470 nan 8.270 nan 0.000 0.521 104 R N 0.109 120.586 120.500 -0.039 0.000 2.090 104 R HA -0.036 4.293 4.340 -0.018 0.000 0.219 104 R C 1.820 178.152 176.300 0.054 0.000 1.100 104 R CA 0.529 56.630 56.100 0.002 0.000 0.991 104 R CB 0.386 30.675 30.300 -0.019 0.000 0.893 104 R HN 0.051 nan 8.270 nan 0.000 0.443 105 Q N -0.522 119.339 119.800 0.101 0.000 2.311 105 Q HA -0.044 4.285 4.340 -0.018 0.000 0.203 105 Q C 1.293 177.501 176.000 0.346 0.000 0.954 105 Q CA 0.982 56.905 55.803 0.199 0.000 0.885 105 Q CB 0.217 29.101 28.738 0.244 0.000 0.963 105 Q HN 0.288 nan 8.270 nan 0.000 0.471 106 F N 0.049 119.970 119.950 -0.049 0.000 2.698 106 F HA 0.058 4.580 4.527 -0.008 0.000 0.295 106 F C 0.964 176.748 175.800 -0.026 0.000 1.124 106 F CA -0.337 57.642 58.000 -0.035 0.000 1.426 106 F CB 0.047 39.044 39.000 -0.004 0.000 1.120 106 F HN -0.063 nan 8.300 nan 0.000 0.583 107 D N 1.568 122.069 120.400 0.167 0.000 2.896 107 D HA 0.286 4.915 4.640 -0.018 0.000 0.240 107 D C -0.304 176.025 176.300 0.047 0.000 1.193 107 D CA 0.187 54.241 54.000 0.090 0.000 0.983 107 D CB -0.220 40.619 40.800 0.065 0.000 1.074 107 D HN 0.028 nan 8.370 nan 0.000 0.496 108 V N -1.518 118.409 119.914 0.021 0.000 3.160 108 V HA 0.544 4.654 4.120 -0.018 0.000 0.310 108 V C 0.415 176.510 176.094 0.003 0.000 1.181 108 V CA -0.760 61.540 62.300 0.001 0.000 1.047 108 V CB 2.149 33.953 31.823 -0.033 0.000 1.068 108 V HN -0.096 nan 8.190 nan 0.000 0.441 109 D N 0.484 120.922 120.400 0.063 0.000 2.269 109 D HA 0.245 4.874 4.640 -0.018 0.000 0.220 109 D C 0.304 176.673 176.300 0.114 0.000 0.962 109 D CA 1.310 55.410 54.000 0.167 0.000 0.884 109 D CB 0.462 41.455 40.800 0.322 0.000 1.023 109 D HN 0.482 nan 8.370 nan 0.000 0.484 110 I N 1.226 121.848 120.570 0.087 0.000 2.377 110 I HA 0.189 4.349 4.170 -0.018 0.000 0.293 110 I C -0.435 175.573 176.117 -0.182 0.000 0.987 110 I CA -0.374 60.907 61.300 -0.031 0.000 1.185 110 I CB 1.883 39.916 38.000 0.055 0.000 1.341 110 I HN -0.233 nan 8.210 nan 0.000 0.455 111 L N 7.465 128.458 121.223 -0.384 0.000 2.287 111 L HA 0.563 4.893 4.340 -0.018 0.000 0.287 111 L C -0.667 176.037 176.870 -0.277 0.000 1.022 111 L CA -0.032 54.580 54.840 -0.379 0.000 0.814 111 L CB 0.834 42.519 42.059 -0.624 0.000 1.217 111 L HN 0.441 nan 8.230 nan 0.000 0.420 112 I N 2.858 123.330 120.570 -0.164 0.000 2.433 112 I HA 0.626 4.786 4.170 -0.018 0.000 0.292 112 I C -0.075 176.000 176.117 -0.071 0.000 1.001 112 I CA -0.134 61.102 61.300 -0.108 0.000 1.119 112 I CB 2.029 39.996 38.000 -0.054 0.000 1.289 112 I HN 0.642 nan 8.210 nan 0.000 0.438 113 S N 3.583 119.251 115.700 -0.052 0.000 2.688 113 S HA 0.943 5.402 4.470 -0.018 0.000 0.275 113 S C -0.601 174.018 174.600 0.030 0.000 1.175 113 S CA -0.061 58.140 58.200 0.001 0.000 0.818 113 S CB 2.025 65.215 63.200 -0.017 0.000 1.157 113 S HN 0.829 nan 8.310 nan 0.000 0.482 114 G N -0.436 108.416 108.800 0.087 0.000 3.198 114 G HA2 0.507 4.456 3.960 -0.018 0.000 0.166 114 G HA3 0.507 4.456 3.960 -0.018 0.000 0.166 114 G C 0.245 175.230 174.900 0.141 0.000 1.134 114 G CA 1.150 46.312 45.100 0.103 0.000 0.941 114 G HN 1.974 nan 8.290 nan 0.000 0.639 115 H N -1.683 117.409 119.070 0.037 0.000 4.796 115 H HA -0.347 4.200 4.556 -0.015 0.000 0.086 115 H C 1.932 177.436 175.328 0.292 0.000 0.585 115 H CA 3.771 59.846 56.048 0.045 0.000 1.116 115 H CB -1.592 27.900 29.762 -0.449 0.000 0.488 115 H HN 0.913 nan 8.280 nan 0.000 0.720 116 T N -2.966 111.652 114.554 0.106 0.000 2.915 116 T HA -0.143 4.196 4.350 -0.018 0.000 0.269 116 T C 1.258 176.095 174.700 0.229 0.000 1.071 116 T CA 1.682 63.831 62.100 0.082 0.000 1.132 116 T CB -0.413 68.500 68.868 0.075 0.000 0.878 116 T HN 0.860 nan 8.240 nan 0.000 0.479 117 H N 0.232 119.323 119.070 0.036 0.000 4.392 117 H HA -0.111 4.434 4.556 -0.018 0.000 0.131 117 H C -0.300 175.096 175.328 0.113 0.000 0.736 117 H CA 1.422 57.523 56.048 0.088 0.000 1.251 117 H CB -1.300 28.507 29.762 0.074 0.000 0.781 117 H HN 0.465 nan 8.280 nan 0.000 0.503 118 K N 1.917 122.435 120.400 0.196 0.000 2.316 118 K HA 0.162 4.471 4.320 -0.018 0.000 0.289 118 K C 0.473 177.163 176.600 0.151 0.000 1.070 118 K CA -0.167 56.220 56.287 0.167 0.000 0.928 118 K CB 0.633 33.196 32.500 0.105 0.000 1.039 118 K HN 0.071 nan 8.250 nan 0.000 0.480 119 F N 2.444 122.438 119.950 0.073 0.000 2.646 119 F HA -0.029 4.488 4.527 -0.017 0.000 0.321 119 F C 0.096 175.922 175.800 0.043 0.000 1.241 119 F CA 0.407 58.438 58.000 0.053 0.000 1.365 119 F CB 0.523 39.557 39.000 0.057 0.000 1.143 119 F HN 0.689 nan 8.300 nan 0.000 0.601 120 E N 1.154 120.472 120.200 -1.471 0.000 3.097 120 E HA 0.521 4.861 4.350 -0.018 0.000 0.325 120 E C -2.180 173.955 176.600 -0.775 0.000 1.093 120 E CA -0.325 55.437 56.400 -1.065 0.000 0.893 120 E CB 0.738 30.191 29.700 -0.412 0.000 1.209 120 E HN 1.140 nan 8.360 nan 0.000 0.462 121 A N 2.897 125.382 122.820 -0.559 0.000 2.577 121 A HA 0.859 5.168 4.320 -0.018 0.000 0.297 121 A C -1.677 175.744 177.584 -0.272 0.000 1.060 121 A CA -0.390 51.377 52.037 -0.449 0.000 0.697 121 A CB 0.643 19.597 19.000 -0.077 0.000 1.281 121 A HN 0.955 nan 8.150 nan 0.000 0.402 122 F N -0.999 118.532 119.950 -0.698 0.000 2.890 122 F HA 0.676 5.192 4.527 -0.018 0.000 0.326 122 F C -1.095 174.504 175.800 -0.335 0.000 1.143 122 F CA -0.677 57.109 58.000 -0.357 0.000 0.906 122 F CB 0.606 39.478 39.000 -0.213 0.000 1.303 122 F HN 0.705 nan 8.300 nan 0.000 0.447 123 E N 0.906 121.382 120.200 0.459 0.000 2.283 123 E HA 0.415 4.755 4.350 -0.018 0.000 0.271 123 E C -1.612 175.269 176.600 0.468 0.000 1.031 123 E CA -0.624 56.038 56.400 0.436 0.000 0.868 123 E CB 0.965 30.910 29.700 0.410 0.000 1.094 123 E HN 0.759 nan 8.360 nan 0.000 0.401 124 H N 3.455 122.694 119.070 0.281 0.000 3.222 124 H HA 0.044 4.590 4.556 -0.018 0.000 0.315 124 H C -1.142 174.315 175.328 0.214 0.000 1.116 124 H CA -0.198 55.948 56.048 0.164 0.000 1.511 124 H CB 0.459 30.209 29.762 -0.019 0.000 2.059 124 H HN 0.730 nan 8.280 nan 0.000 0.420 125 E N 3.184 123.334 120.200 -0.083 0.000 2.320 125 E HA -0.262 4.077 4.350 -0.018 0.000 0.234 125 E C 0.159 176.856 176.600 0.162 0.000 1.183 125 E CA 0.957 57.360 56.400 0.005 0.000 0.713 125 E CB -1.461 28.249 29.700 0.016 0.000 1.226 125 E HN 0.873 nan 8.360 nan 0.000 0.382 126 N N -0.445 118.384 118.700 0.215 0.000 2.747 126 N HA -0.187 4.543 4.740 -0.018 0.000 0.249 126 N C -1.184 174.541 175.510 0.357 0.000 1.107 126 N CA 1.673 54.905 53.050 0.303 0.000 0.707 126 N CB -0.127 38.479 38.487 0.198 0.000 1.054 126 N HN 0.340 nan 8.380 nan 0.000 0.555 127 K N -0.109 120.474 120.400 0.304 0.000 2.469 127 K HA 0.403 4.713 4.320 -0.018 0.000 0.254 127 K C -0.898 175.674 176.600 -0.047 0.000 0.939 127 K CA -0.577 55.800 56.287 0.151 0.000 0.812 127 K CB 1.400 33.947 32.500 0.079 0.000 1.301 127 K HN 0.011 nan 8.250 nan 0.000 0.433 128 F N 1.668 121.240 119.950 -0.631 0.000 2.421 128 F HA 0.426 4.942 4.527 -0.018 0.000 0.337 128 F C -0.799 174.702 175.800 -0.500 0.000 1.105 128 F CA -0.743 56.874 58.000 -0.639 0.000 1.049 128 F CB 0.797 39.234 39.000 -0.938 0.000 1.139 128 F HN 0.383 nan 8.300 nan 0.000 0.479 129 Y N 5.451 125.070 120.300 -1.135 0.000 2.429 129 Y HA 0.715 5.255 4.550 -0.017 0.000 0.342 129 Y C -0.354 174.894 175.900 -1.087 0.000 1.004 129 Y CA -1.037 56.447 58.100 -1.028 0.000 1.075 129 Y CB 1.767 39.429 38.460 -1.330 0.000 1.214 129 Y HN 0.255 nan 8.280 nan 0.000 0.455 130 I N 2.863 123.126 120.570 -0.512 0.000 2.649 130 I HA 0.183 4.343 4.170 -0.018 0.000 0.289 130 I C -1.340 174.657 176.117 -0.199 0.000 1.222 130 I CA -0.770 60.321 61.300 -0.350 0.000 1.046 130 I CB 2.103 40.002 38.000 -0.168 0.000 1.272 130 I HN 0.606 nan 8.210 nan 0.000 0.425 131 N N 7.992 126.593 118.700 -0.165 0.000 2.443 131 N HA 0.374 5.103 4.740 -0.018 0.000 0.269 131 N C -2.197 173.342 175.510 0.049 0.000 0.985 131 N CA -1.886 51.129 53.050 -0.058 0.000 0.921 131 N CB 2.663 41.110 38.487 -0.067 0.000 1.195 131 N HN 0.277 nan 8.380 nan 0.000 0.492 132 P HA 0.116 nan 4.420 nan 0.000 0.249 132 P C 0.739 178.159 177.300 0.201 0.000 1.241 132 P CA 0.434 63.636 63.100 0.169 0.000 0.781 132 P CB -0.100 31.678 31.700 0.129 0.000 1.088 133 G N 0.485 109.389 108.800 0.173 0.000 2.692 133 G HA2 -0.230 3.719 3.960 -0.018 0.000 0.248 133 G HA3 -0.230 3.719 3.960 -0.018 0.000 0.248 133 G C -0.465 174.487 174.900 0.086 0.000 1.340 133 G CA -0.143 45.060 45.100 0.171 0.000 0.896 133 G HN 0.418 nan 8.290 nan 0.000 0.570 134 S N -0.096 115.660 115.700 0.094 0.000 2.452 134 S HA 0.612 5.071 4.470 -0.018 0.000 0.284 134 S C 1.460 176.180 174.600 0.200 0.000 1.171 134 S CA 0.577 58.817 58.200 0.067 0.000 1.064 134 S CB 1.042 64.300 63.200 0.097 0.000 0.967 134 S HN 2.025 nan 8.310 nan 0.000 0.484 135 A N 3.762 126.698 122.820 0.192 0.000 1.972 135 A HA -0.024 4.286 4.320 -0.018 0.000 0.219 135 A C 2.066 179.891 177.584 0.401 0.000 1.169 135 A CA 1.913 54.139 52.037 0.315 0.000 0.635 135 A CB -0.998 18.110 19.000 0.179 0.000 0.810 135 A HN 0.999 nan 8.150 nan 0.000 0.446 136 T N -3.862 110.842 114.554 0.249 0.000 3.188 136 T HA 0.393 4.733 4.350 -0.018 0.000 0.250 136 T C 1.174 175.991 174.700 0.195 0.000 1.077 136 T CA 0.907 63.130 62.100 0.206 0.000 0.967 136 T CB -0.487 68.475 68.868 0.157 0.000 1.006 136 T HN 1.603 nan 8.240 nan 0.000 0.552 137 G N 1.505 110.443 108.800 0.230 0.000 2.379 137 G HA2 -0.065 3.884 3.960 -0.018 0.000 0.297 137 G HA3 -0.065 3.884 3.960 -0.018 0.000 0.297 137 G C 0.406 175.450 174.900 0.240 0.000 1.004 137 G CA 0.085 45.313 45.100 0.213 0.000 0.921 137 G HN 1.201 nan 8.290 nan 0.000 0.511 138 A N -0.459 122.547 122.820 0.310 0.000 2.366 138 A HA 0.658 4.967 4.320 -0.018 0.000 0.250 138 A C 0.346 178.133 177.584 0.338 0.000 1.099 138 A CA 0.236 52.484 52.037 0.350 0.000 0.794 138 A CB 0.321 19.558 19.000 0.396 0.000 1.056 138 A HN 1.678 nan 8.150 nan 0.000 0.499 139 Y N 0.360 120.706 120.300 0.077 0.000 2.376 139 Y HA 0.676 5.217 4.550 -0.016 0.000 0.325 139 Y C 0.037 175.813 175.900 -0.206 0.000 1.199 139 Y CA -1.085 56.991 58.100 -0.040 0.000 1.206 139 Y CB 0.933 39.379 38.460 -0.024 0.000 1.229 139 Y HN 0.786 nan 8.280 nan 0.000 0.480 140 N N 1.260 119.766 118.700 -0.323 0.000 3.091 140 N HA 0.489 5.219 4.740 -0.018 0.000 0.329 140 N C 0.561 175.982 175.510 -0.149 0.000 1.430 140 N CA -0.506 52.281 53.050 -0.439 0.000 0.755 140 N CB 0.511 38.648 38.487 -0.582 0.000 1.626 140 N HN 0.835 nan 8.380 nan 0.000 0.614 141 A N -0.324 122.422 122.820 -0.122 0.000 1.903 141 A HA -0.144 4.165 4.320 -0.018 0.000 0.219 141 A C 1.714 179.306 177.584 0.014 0.000 1.191 141 A CA 2.286 54.311 52.037 -0.019 0.000 0.638 141 A CB -1.420 17.577 19.000 -0.006 0.000 0.823 141 A HN 0.616 nan 8.150 nan 0.000 0.451 142 L N -0.228 120.990 121.223 -0.008 0.000 1.829 142 L HA 0.020 4.350 4.340 -0.018 0.000 0.232 142 L C 1.570 178.460 176.870 0.034 0.000 1.087 142 L CA 1.295 56.143 54.840 0.013 0.000 0.988 142 L CB -1.300 40.761 42.059 0.005 0.000 0.943 142 L HN 0.609 nan 8.230 nan 0.000 0.499 143 E N -1.460 118.762 120.200 0.036 0.000 3.837 143 E HA 0.264 4.603 4.350 -0.018 0.000 0.280 143 E C 0.465 177.109 176.600 0.073 0.000 1.282 143 E CA -0.023 56.405 56.400 0.047 0.000 1.431 143 E CB 0.634 30.360 29.700 0.043 0.000 1.509 143 E HN 0.354 nan 8.360 nan 0.000 0.728 144 T N -1.817 112.774 114.554 0.061 0.000 3.211 144 T HA 0.076 4.416 4.350 -0.018 0.000 0.261 144 T C -0.361 174.376 174.700 0.061 0.000 0.880 144 T CA -0.300 61.840 62.100 0.065 0.000 0.903 144 T CB -0.141 68.722 68.868 -0.007 0.000 1.264 144 T HN 0.251 nan 8.240 nan 0.000 0.532 145 N N 2.456 121.184 118.700 0.046 0.000 2.498 145 N HA 0.379 5.109 4.740 -0.018 0.000 0.277 145 N C -1.166 174.386 175.510 0.071 0.000 1.208 145 N CA 0.387 53.465 53.050 0.047 0.000 1.029 145 N CB -0.273 38.234 38.487 0.032 0.000 1.403 145 N HN 0.547 nan 8.380 nan 0.000 0.500 146 I N 2.701 123.326 120.570 0.091 0.000 2.478 146 I HA 0.304 4.464 4.170 -0.018 0.000 0.287 146 I C -0.068 176.122 176.117 0.123 0.000 1.042 146 I CA -0.696 60.678 61.300 0.123 0.000 1.067 146 I CB 1.903 40.001 38.000 0.163 0.000 1.233 146 I HN 0.116 nan 8.210 nan 0.000 0.431 147 I N 8.123 128.764 120.570 0.118 0.000 2.505 147 I HA 0.127 4.287 4.170 -0.018 0.000 0.287 147 I C -2.066 174.139 176.117 0.147 0.000 1.104 147 I CA -1.424 59.936 61.300 0.100 0.000 1.387 147 I CB 0.273 38.315 38.000 0.070 0.000 1.404 147 I HN 0.157 nan 8.210 nan 0.000 0.528 148 P HA 0.058 nan 4.420 nan 0.000 0.267 148 P C -0.872 176.681 177.300 0.421 0.000 1.205 148 P CA 0.186 63.451 63.100 0.275 0.000 0.765 148 P CB 0.659 32.453 31.700 0.157 0.000 0.828 149 S N 2.281 118.215 115.700 0.390 0.000 2.638 149 S HA 0.897 5.357 4.470 -0.018 0.000 0.274 149 S C -0.934 173.736 174.600 0.116 0.000 1.157 149 S CA -0.758 57.552 58.200 0.184 0.000 0.826 149 S CB 1.513 64.724 63.200 0.019 0.000 1.139 149 S HN 0.420 nan 8.310 nan 0.000 0.474 150 F N -2.049 117.845 119.950 -0.095 0.000 2.779 150 F HA 0.894 5.411 4.527 -0.018 0.000 0.316 150 F C -1.972 173.825 175.800 -0.004 0.000 1.164 150 F CA -1.273 56.669 58.000 -0.096 0.000 0.924 150 F CB 0.759 39.603 39.000 -0.260 0.000 1.348 150 F HN 0.527 nan 8.300 nan 0.000 0.467 151 V N 2.296 122.414 119.914 0.339 0.000 2.735 151 V HA 0.610 4.719 4.120 -0.018 0.000 0.310 151 V C -0.671 175.629 176.094 0.342 0.000 1.061 151 V CA -0.721 61.742 62.300 0.271 0.000 0.913 151 V CB 2.010 33.969 31.823 0.226 0.000 1.005 151 V HN 0.770 nan 8.190 nan 0.000 0.428 152 L N 4.656 126.085 121.223 0.344 0.000 2.322 152 L HA 0.700 5.029 4.340 -0.018 0.000 0.269 152 L C -0.513 176.525 176.870 0.281 0.000 1.012 152 L CA -0.526 54.475 54.840 0.268 0.000 0.815 152 L CB 2.049 44.243 42.059 0.224 0.000 1.295 152 L HN 0.453 nan 8.230 nan 0.000 0.438 153 M N 1.715 121.428 119.600 0.188 0.000 2.267 153 M HA 0.262 4.732 4.480 -0.018 0.000 0.289 153 M C -1.646 174.719 176.300 0.108 0.000 1.043 153 M CA -0.636 54.743 55.300 0.132 0.000 0.928 153 M CB 2.222 34.847 32.600 0.041 0.000 1.613 153 M HN 0.362 nan 8.290 nan 0.000 0.450 154 D N 4.277 124.749 120.400 0.121 0.000 2.359 154 D HA 0.379 5.009 4.640 -0.018 0.000 0.230 154 D C -0.960 175.326 176.300 -0.023 0.000 1.118 154 D CA -0.228 53.821 54.000 0.082 0.000 0.844 154 D CB 0.803 41.693 40.800 0.151 0.000 1.059 154 D HN 0.425 nan 8.370 nan 0.000 0.493 155 I N 3.873 124.422 120.570 -0.035 0.000 2.312 155 I HA 0.323 4.482 4.170 -0.018 0.000 0.290 155 I C 0.064 176.195 176.117 0.023 0.000 1.008 155 I CA -0.471 60.775 61.300 -0.089 0.000 1.226 155 I CB 0.970 38.926 38.000 -0.072 0.000 1.371 155 I HN 0.431 nan 8.210 nan 0.000 0.468 156 Q N 4.415 124.245 119.800 0.051 0.000 2.377 156 Q HA 0.558 4.888 4.340 -0.018 0.000 0.279 156 Q C 0.019 176.091 176.000 0.121 0.000 1.049 156 Q CA -0.036 55.819 55.803 0.088 0.000 0.825 156 Q CB 2.862 31.632 28.738 0.052 0.000 1.401 156 Q HN 0.843 nan 8.270 nan 0.000 0.404 157 A N 1.477 124.356 122.820 0.098 0.000 5.395 157 A HA -0.323 3.987 4.320 -0.018 0.000 0.332 157 A C 0.497 178.143 177.584 0.104 0.000 1.754 157 A CA 2.011 54.086 52.037 0.063 0.000 0.716 157 A CB -2.131 16.887 19.000 0.029 0.000 1.411 157 A HN 1.350 nan 8.150 nan 0.000 0.398 158 S N -0.939 114.788 115.700 0.044 0.000 2.537 158 S HA 0.531 4.991 4.470 -0.018 0.000 0.246 158 S C 0.038 174.733 174.600 0.159 0.000 1.036 158 S CA 0.634 58.839 58.200 0.009 0.000 1.041 158 S CB -0.020 63.090 63.200 -0.150 0.000 0.799 158 S HN 1.078 nan 8.310 nan 0.000 0.456 159 T N 1.572 116.227 114.554 0.169 0.000 2.824 159 T HA 0.580 4.919 4.350 -0.018 0.000 0.282 159 T C -0.933 173.709 174.700 -0.098 0.000 0.993 159 T CA -0.487 61.618 62.100 0.008 0.000 0.967 159 T CB 1.929 70.781 68.868 -0.028 0.000 0.960 159 T HN 0.109 nan 8.240 nan 0.000 0.441 160 V N 3.904 123.654 119.914 -0.274 0.000 2.444 160 V HA 0.471 4.581 4.120 -0.018 0.000 0.294 160 V C -0.422 175.513 176.094 -0.265 0.000 1.022 160 V CA -0.604 61.484 62.300 -0.353 0.000 0.850 160 V CB 1.910 33.382 31.823 -0.586 0.000 0.992 160 V HN 0.743 nan 8.190 nan 0.000 0.426 161 V N 4.654 124.455 119.914 -0.189 0.000 2.427 161 V HA 0.503 4.612 4.120 -0.018 0.000 0.286 161 V C 0.244 176.183 176.094 -0.258 0.000 1.034 161 V CA -0.343 61.808 62.300 -0.249 0.000 0.893 161 V CB 1.999 33.691 31.823 -0.218 0.000 0.982 161 V HN 0.926 nan 8.190 nan 0.000 0.452 162 T N 4.779 119.138 114.554 -0.326 0.000 2.772 162 T HA 0.553 4.892 4.350 -0.018 0.000 0.288 162 T C -0.854 173.713 174.700 -0.223 0.000 0.994 162 T CA -0.264 61.764 62.100 -0.119 0.000 0.951 162 T CB 0.324 69.242 68.868 0.084 0.000 0.933 162 T HN 0.390 nan 8.240 nan 0.000 0.447 163 Y N 1.535 121.923 120.300 0.148 0.000 2.326 163 Y HA 0.470 5.010 4.550 -0.018 0.000 0.337 163 Y C 0.216 176.211 175.900 0.159 0.000 1.023 163 Y CA -1.110 57.080 58.100 0.149 0.000 1.143 163 Y CB 1.006 39.649 38.460 0.306 0.000 1.183 163 Y HN 0.341 nan 8.280 nan 0.000 0.485 164 V N 4.988 124.950 119.914 0.081 0.000 2.294 164 V HA 0.213 4.323 4.120 -0.018 0.000 0.272 164 V C -0.858 175.082 176.094 -0.257 0.000 1.027 164 V CA -1.177 61.094 62.300 -0.048 0.000 0.823 164 V CB -0.586 31.150 31.823 -0.145 0.000 1.030 164 V HN 0.505 nan 8.190 nan 0.000 0.457 165 Y N 3.750 123.721 120.300 -0.549 0.000 2.316 165 Y HA 0.587 5.126 4.550 -0.018 0.000 0.331 165 Y C 0.645 176.307 175.900 -0.396 0.000 1.083 165 Y CA -0.687 57.057 58.100 -0.593 0.000 1.206 165 Y CB 1.014 38.749 38.460 -1.208 0.000 1.195 165 Y HN 0.650 nan 8.280 nan 0.000 0.497 166 Q N 2.865 122.661 119.800 -0.008 0.000 2.315 166 Q HA 0.473 4.803 4.340 -0.018 0.000 0.273 166 Q C -1.535 174.547 176.000 0.137 0.000 1.053 166 Q CA -0.870 54.996 55.803 0.106 0.000 0.817 166 Q CB 2.684 31.354 28.738 -0.114 0.000 1.326 166 Q HN 0.669 nan 8.270 nan 0.000 0.423 167 L N 4.560 125.847 121.223 0.107 0.000 2.268 167 L HA 0.436 4.765 4.340 -0.018 0.000 0.289 167 L C -0.853 175.987 176.870 -0.050 0.000 1.064 167 L CA -0.547 54.245 54.840 -0.080 0.000 0.824 167 L CB 0.323 42.147 42.059 -0.391 0.000 1.202 167 L HN 0.680 nan 8.230 nan 0.000 0.433 168 I N 4.075 124.625 120.570 -0.033 0.000 2.479 168 I HA 0.457 4.616 4.170 -0.018 0.000 0.279 168 I C 1.000 177.101 176.117 -0.025 0.000 1.102 168 I CA -0.212 61.074 61.300 -0.024 0.000 1.196 168 I CB 0.041 38.029 38.000 -0.019 0.000 1.427 168 I HN 0.814 nan 8.210 nan 0.000 0.503 169 G N 5.381 114.162 108.800 -0.031 0.000 2.720 169 G HA2 -0.356 3.594 3.960 -0.018 0.000 0.293 169 G HA3 -0.356 3.594 3.960 -0.018 0.000 0.293 169 G C 0.328 175.208 174.900 -0.035 0.000 1.256 169 G CA 0.940 46.023 45.100 -0.029 0.000 0.974 169 G HN 0.515 nan 8.290 nan 0.000 0.551 170 D N 1.424 121.810 120.400 -0.024 0.000 2.144 170 D HA 0.260 4.890 4.640 -0.018 0.000 0.207 170 D C 1.129 177.419 176.300 -0.017 0.000 0.970 170 D CA 1.076 55.063 54.000 -0.020 0.000 0.853 170 D CB -0.287 40.506 40.800 -0.012 0.000 1.007 170 D HN 0.454 nan 8.370 nan 0.000 0.469 171 D N -0.558 119.835 120.400 -0.013 0.000 2.380 171 D HA 0.284 4.914 4.640 -0.018 0.000 0.254 171 D C -0.545 175.755 176.300 0.000 0.000 1.288 171 D CA -0.024 53.974 54.000 -0.004 0.000 1.008 171 D CB 0.925 41.720 40.800 -0.007 0.000 1.099 171 D HN -0.248 nan 8.370 nan 0.000 0.537 172 V N 1.422 121.347 119.914 0.018 0.000 2.509 172 V HA 0.216 4.326 4.120 -0.018 0.000 0.289 172 V C -0.682 175.409 176.094 -0.004 0.000 1.026 172 V CA -0.801 61.530 62.300 0.052 0.000 0.872 172 V CB 1.420 33.333 31.823 0.150 0.000 1.017 172 V HN 0.312 nan 8.190 nan 0.000 0.436 173 K N 3.536 123.908 120.400 -0.047 0.000 2.206 173 K HA 0.661 4.970 4.320 -0.018 0.000 0.264 173 K C -0.721 175.762 176.600 -0.194 0.000 0.967 173 K CA -0.643 55.584 56.287 -0.099 0.000 0.844 173 K CB 2.666 35.123 32.500 -0.072 0.000 1.099 173 K HN 0.352 nan 8.250 nan 0.000 0.441 174 V N 2.561 122.333 119.914 -0.237 0.000 2.328 174 V HA 0.142 4.252 4.120 -0.018 0.000 0.278 174 V C 0.210 176.190 176.094 -0.189 0.000 1.021 174 V CA -0.712 61.372 62.300 -0.359 0.000 0.838 174 V CB 1.030 32.547 31.823 -0.510 0.000 0.999 174 V HN 0.667 nan 8.190 nan 0.000 0.447 175 E N 5.132 125.227 120.200 -0.176 0.000 2.152 175 E HA 0.362 4.702 4.350 -0.018 0.000 0.285 175 E C 0.007 176.569 176.600 -0.063 0.000 1.043 175 E CA -0.555 55.794 56.400 -0.085 0.000 0.839 175 E CB 0.746 30.408 29.700 -0.064 0.000 1.069 175 E HN 0.623 nan 8.360 nan 0.000 0.399 176 R N 5.038 125.499 120.500 -0.065 0.000 2.407 176 R HA 0.484 4.814 4.340 -0.018 0.000 0.303 176 R C -0.981 175.236 176.300 -0.138 0.000 0.981 176 R CA -0.434 55.552 56.100 -0.190 0.000 0.905 176 R CB 0.712 30.920 30.300 -0.152 0.000 1.099 176 R HN 0.528 nan 8.270 nan 0.000 0.459 177 I N 2.720 123.173 120.570 -0.195 0.000 2.499 177 I HA 0.224 4.383 4.170 -0.018 0.000 0.288 177 I C -0.663 175.362 176.117 -0.154 0.000 1.048 177 I CA -0.678 60.580 61.300 -0.070 0.000 1.062 177 I CB 2.329 40.397 38.000 0.114 0.000 1.238 177 I HN 0.624 nan 8.210 nan 0.000 0.426 178 E N 4.998 125.144 120.200 -0.090 0.000 1.986 178 E HA 0.144 4.483 4.350 -0.018 0.000 0.264 178 E C -1.402 175.154 176.600 -0.073 0.000 1.023 178 E CA -0.588 55.750 56.400 -0.103 0.000 0.834 178 E CB 0.595 30.263 29.700 -0.052 0.000 1.111 178 E HN 0.382 nan 8.360 nan 0.000 0.417 179 Y N 4.037 124.100 120.300 -0.396 0.000 2.404 179 Y HA 0.281 4.820 4.550 -0.018 0.000 0.344 179 Y C -0.645 175.152 175.900 -0.172 0.000 0.995 179 Y CA -0.913 56.946 58.100 -0.402 0.000 1.201 179 Y CB 0.418 38.313 38.460 -0.940 0.000 1.151 179 Y HN 0.225 nan 8.280 nan 0.000 0.517 180 K N 5.998 126.215 120.400 -0.306 0.000 2.259 180 K HA 0.446 4.756 4.320 -0.018 0.000 0.252 180 K C -1.445 174.862 176.600 -0.488 0.000 0.936 180 K CA -0.882 55.170 56.287 -0.391 0.000 0.810 180 K CB 1.134 33.551 32.500 -0.138 0.000 1.143 180 K HN 0.618 nan 8.250 nan 0.000 0.427 181 K N 3.032 123.172 120.400 -0.434 0.000 2.292 181 K HA 0.327 4.637 4.320 -0.018 0.000 0.257 181 K C -0.776 175.752 176.600 -0.120 0.000 0.940 181 K CA -0.536 55.608 56.287 -0.239 0.000 0.811 181 K CB 1.521 33.881 32.500 -0.233 0.000 1.120 181 K HN 0.785 nan 8.250 nan 0.000 0.428 182 S N 0.000 115.675 115.700 -0.042 0.000 2.498 182 S HA 0.000 4.460 4.470 -0.018 0.000 0.327 182 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 182 S CB 0.000 63.200 63.200 0.001 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517