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 1vph_1_E DATA FIRST_RESID 0 DATA SEQUENCE HMKVYFDDIY VSTARQFELV DITDQVEQIV EKSGIKNGIC LIFVAHSTAA DATA SEQUENCE IVANEHERGL MEDILTKIKE FTEPSRSWKH NLIDDNAHAH LGATFLGAER DATA SEQUENCE VFPVREGKLV RGTWQNIFLV ELDGPRSERH ITVEILGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.324 175.328 -0.007 0.000 0.993 0 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 1 M N 2.831 122.332 119.600 -0.166 0.000 2.245 1 M HA 0.242 4.722 4.480 -0.000 0.000 0.344 1 M C -1.268 174.981 176.300 -0.086 0.000 1.170 1 M CA 0.747 55.935 55.300 -0.187 0.000 1.135 1 M CB 0.291 32.834 32.600 -0.095 0.000 1.574 1 M HN 0.369 nan 8.290 nan 0.000 0.452 2 K N 3.033 123.380 120.400 -0.088 0.000 2.502 2 K HA 0.655 4.975 4.320 -0.000 0.000 0.257 2 K C -1.731 174.837 176.600 -0.054 0.000 0.938 2 K CA -0.897 55.363 56.287 -0.045 0.000 0.819 2 K CB 2.720 35.195 32.500 -0.041 0.000 1.333 2 K HN 0.488 nan 8.250 nan 0.000 0.434 3 V N 2.082 121.973 119.914 -0.038 0.000 2.531 3 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 3 V C -1.467 174.581 176.094 -0.076 0.000 1.034 3 V CA -0.903 61.326 62.300 -0.118 0.000 0.865 3 V CB 1.192 32.935 31.823 -0.132 0.000 0.995 3 V HN 0.738 nan 8.190 nan 0.000 0.424 4 Y N 4.754 124.862 120.300 -0.321 0.000 2.406 4 Y HA 0.776 5.326 4.550 -0.000 0.000 0.340 4 Y C -1.467 174.227 175.900 -0.343 0.000 0.975 4 Y CA -1.190 56.785 58.100 -0.208 0.000 1.056 4 Y CB 1.833 40.229 38.460 -0.107 0.000 1.210 4 Y HN 0.536 nan 8.280 nan 0.000 0.448 5 F N 4.067 123.712 119.950 -0.509 0.000 2.522 5 F HA 0.517 5.044 4.527 -0.000 0.000 0.324 5 F C -0.164 175.340 175.800 -0.492 0.000 1.077 5 F CA -0.461 57.331 58.000 -0.347 0.000 0.944 5 F CB 1.801 40.673 39.000 -0.214 0.000 1.175 5 F HN 0.497 nan 8.300 nan 0.000 0.468 6 D N -0.013 120.394 120.400 0.012 0.000 2.664 6 D HA 0.343 4.982 4.640 -0.000 0.000 0.292 6 D C -1.890 174.450 176.300 0.068 0.000 1.214 6 D CA -0.419 53.585 54.000 0.007 0.000 0.932 6 D CB 2.358 43.178 40.800 0.032 0.000 1.420 6 D HN 0.465 nan 8.370 nan 0.000 0.471 7 D N 0.692 121.120 120.400 0.046 0.000 2.780 7 D HA 0.448 5.088 4.640 -0.000 0.000 0.242 7 D C -0.398 175.837 176.300 -0.109 0.000 1.135 7 D CA -0.311 53.671 54.000 -0.031 0.000 0.859 7 D CB 2.229 42.992 40.800 -0.061 0.000 1.530 7 D HN 0.253 nan 8.370 nan 0.000 0.493 8 I N 1.814 122.275 120.570 -0.182 0.000 2.406 8 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 8 I C -1.115 174.863 176.117 -0.231 0.000 0.999 8 I CA -0.787 60.447 61.300 -0.109 0.000 1.124 8 I CB 1.170 39.153 38.000 -0.029 0.000 1.289 8 I HN 0.196 nan 8.210 nan 0.000 0.441 9 Y N 4.994 125.354 120.300 0.099 0.000 2.364 9 Y HA 0.603 5.152 4.550 -0.000 0.000 0.340 9 Y C -0.247 175.687 175.900 0.057 0.000 0.975 9 Y CA -0.908 57.242 58.100 0.084 0.000 1.089 9 Y CB 2.002 40.481 38.460 0.032 0.000 1.192 9 Y HN 0.134 nan 8.280 nan 0.000 0.454 10 V N 2.664 122.686 119.914 0.181 0.000 2.531 10 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 10 V C -0.668 175.473 176.094 0.078 0.000 1.034 10 V CA -1.037 61.326 62.300 0.105 0.000 0.865 10 V CB 1.889 33.754 31.823 0.071 0.000 0.995 10 V HN 0.816 nan 8.190 nan 0.000 0.424 11 S N 2.729 118.464 115.700 0.058 0.000 2.480 11 S HA 0.671 5.141 4.470 -0.000 0.000 0.286 11 S C 0.194 174.807 174.600 0.022 0.000 1.180 11 S CA -0.684 57.535 58.200 0.031 0.000 1.075 11 S CB 1.410 64.626 63.200 0.026 0.000 0.996 11 S HN 0.942 nan 8.310 nan 0.000 0.487 12 T N -1.085 113.470 114.554 0.003 0.000 2.855 12 T HA 0.737 5.087 4.350 -0.000 0.000 0.281 12 T C 0.690 175.387 174.700 -0.005 0.000 1.007 12 T CA -0.715 61.386 62.100 0.002 0.000 1.009 12 T CB 1.748 70.607 68.868 -0.015 0.000 0.983 12 T HN 0.543 nan 8.240 nan 0.000 0.455 13 A N 2.246 125.069 122.820 0.004 0.000 2.085 13 A HA 0.360 4.680 4.320 -0.000 0.000 0.208 13 A C 1.102 178.683 177.584 -0.004 0.000 1.191 13 A CA -0.109 51.930 52.037 0.003 0.000 0.799 13 A CB 0.164 19.173 19.000 0.016 0.000 0.877 13 A HN 0.778 nan 8.150 nan 0.000 0.473 14 R N -0.813 119.684 120.500 -0.005 0.000 2.873 14 R HA 0.375 4.715 4.340 -0.000 0.000 0.264 14 R C 0.571 176.831 176.300 -0.066 0.000 1.026 14 R CA -0.419 55.675 56.100 -0.011 0.000 1.002 14 R CB 0.911 31.229 30.300 0.029 0.000 1.174 14 R HN 0.391 nan 8.270 nan 0.000 0.488 15 Q N 0.785 120.509 119.800 -0.126 0.000 2.050 15 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 15 Q C -0.590 175.104 176.000 -0.510 0.000 0.980 15 Q CA 1.622 57.218 55.803 -0.344 0.000 0.840 15 Q CB 0.158 28.622 28.738 -0.456 0.000 0.898 15 Q HN 0.398 nan 8.270 nan 0.000 0.424 16 F N 0.475 120.440 119.950 0.024 0.000 2.467 16 F HA 0.513 5.040 4.527 -0.000 0.000 0.336 16 F C -0.405 175.395 175.800 0.001 0.000 1.123 16 F CA -0.731 57.279 58.000 0.016 0.000 0.964 16 F CB 1.845 40.855 39.000 0.015 0.000 1.136 16 F HN -0.000 nan 8.300 nan 0.000 0.447 17 E N 3.301 123.593 120.200 0.154 0.000 2.372 17 E HA 0.546 4.896 4.350 -0.000 0.000 0.279 17 E C -1.908 174.729 176.600 0.063 0.000 0.946 17 E CA -0.707 55.744 56.400 0.085 0.000 0.769 17 E CB 2.136 31.872 29.700 0.059 0.000 1.230 17 E HN 0.591 nan 8.360 nan 0.000 0.442 18 L N 3.055 124.294 121.223 0.028 0.000 2.296 18 L HA 0.567 4.907 4.340 -0.000 0.000 0.286 18 L C -0.821 176.166 176.870 0.194 0.000 1.023 18 L CA -1.004 53.859 54.840 0.039 0.000 0.812 18 L CB 1.711 43.620 42.059 -0.248 0.000 1.223 18 L HN 0.271 nan 8.230 nan 0.000 0.421 19 V N 1.873 121.966 119.914 0.297 0.000 2.407 19 V HA 0.223 4.342 4.120 -0.000 0.000 0.291 19 V C -0.390 175.867 176.094 0.272 0.000 1.018 19 V CA -0.672 61.781 62.300 0.254 0.000 0.842 19 V CB 1.861 33.767 31.823 0.138 0.000 0.996 19 V HN 0.628 nan 8.190 nan 0.000 0.426 20 D N 4.829 125.340 120.400 0.185 0.000 2.317 20 D HA 0.255 4.895 4.640 -0.000 0.000 0.252 20 D C 0.701 176.930 176.300 -0.118 0.000 1.174 20 D CA -0.153 53.727 54.000 -0.201 0.000 0.866 20 D CB 1.342 42.098 40.800 -0.072 0.000 1.127 20 D HN 0.645 nan 8.370 nan 0.000 0.467 21 I N 0.508 120.975 120.570 -0.173 0.000 4.009 21 I HA 0.113 4.283 4.170 -0.000 0.000 0.331 21 I C 1.182 177.217 176.117 -0.135 0.000 1.462 21 I CA -0.505 60.734 61.300 -0.101 0.000 1.117 21 I CB 0.321 38.291 38.000 -0.051 0.000 1.091 21 I HN 0.044 nan 8.210 nan 0.000 0.410 22 T N 1.307 115.741 114.554 -0.199 0.000 2.635 22 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 22 T C 1.355 175.964 174.700 -0.151 0.000 1.040 22 T CA 2.395 64.374 62.100 -0.203 0.000 1.156 22 T CB -0.344 68.393 68.868 -0.218 0.000 0.863 22 T HN 0.428 nan 8.240 nan 0.000 0.430 23 D N 1.033 121.361 120.400 -0.119 0.000 2.123 23 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 23 D C 2.431 178.691 176.300 -0.067 0.000 0.992 23 D CA 1.135 55.082 54.000 -0.088 0.000 0.833 23 D CB -0.392 40.366 40.800 -0.069 0.000 0.954 23 D HN 0.428 nan 8.370 nan 0.000 0.455 24 Q N 0.053 119.819 119.800 -0.056 0.000 2.084 24 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 24 Q C 2.392 178.372 176.000 -0.033 0.000 0.978 24 Q CA 0.701 56.486 55.803 -0.030 0.000 0.844 24 Q CB -0.253 28.477 28.738 -0.014 0.000 0.898 24 Q HN 0.144 nan 8.270 nan 0.000 0.426 25 V N 1.067 120.942 119.914 -0.066 0.000 2.295 25 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 25 V C 1.961 178.006 176.094 -0.082 0.000 1.049 25 V CA 2.011 64.264 62.300 -0.078 0.000 1.024 25 V CB -0.517 31.223 31.823 -0.139 0.000 0.648 25 V HN 0.394 nan 8.190 nan 0.000 0.447 26 E N -0.248 119.890 120.200 -0.105 0.000 2.110 26 E HA -0.312 4.038 4.350 -0.000 0.000 0.193 26 E C 2.269 178.831 176.600 -0.063 0.000 0.988 26 E CA 1.452 57.795 56.400 -0.095 0.000 0.804 26 E CB -0.151 29.486 29.700 -0.106 0.000 0.745 26 E HN 0.677 nan 8.360 nan 0.000 0.458 27 Q N 0.861 120.635 119.800 -0.044 0.000 2.084 27 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 27 Q C 2.155 178.153 176.000 -0.003 0.000 0.978 27 Q CA 1.296 57.086 55.803 -0.023 0.000 0.844 27 Q CB -0.049 28.685 28.738 -0.007 0.000 0.898 27 Q HN 0.295 nan 8.270 nan 0.000 0.426 28 I N -0.147 120.437 120.570 0.024 0.000 2.252 28 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 28 I C 2.250 178.386 176.117 0.031 0.000 1.102 28 I CA 0.678 62.034 61.300 0.093 0.000 1.385 28 I CB -0.203 37.872 38.000 0.126 0.000 1.064 28 I HN 0.094 nan 8.210 nan 0.000 0.414 29 V N 0.812 120.716 119.914 -0.018 0.000 2.287 29 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 29 V C 2.522 178.554 176.094 -0.102 0.000 1.053 29 V CA 2.321 64.586 62.300 -0.058 0.000 1.027 29 V CB -0.669 31.115 31.823 -0.065 0.000 0.646 29 V HN 0.516 nan 8.190 nan 0.000 0.447 30 E N 0.249 120.396 120.200 -0.089 0.000 2.051 30 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 30 E C 2.437 178.949 176.600 -0.147 0.000 0.991 30 E CA 1.794 58.134 56.400 -0.099 0.000 0.799 30 E CB 0.010 29.668 29.700 -0.071 0.000 0.748 30 E HN 0.465 nan 8.360 nan 0.000 0.449 31 K N 0.075 120.383 120.400 -0.155 0.000 2.147 31 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 31 K C 2.391 178.658 176.600 -0.555 0.000 1.049 31 K CA 1.172 57.323 56.287 -0.227 0.000 0.936 31 K CB -0.764 31.687 32.500 -0.082 0.000 0.722 31 K HN 0.499 nan 8.250 nan 0.000 0.446 32 S N -0.565 114.692 115.700 -0.739 0.000 2.419 32 S HA -0.021 4.449 4.470 -0.000 0.000 0.233 32 S C 1.942 176.253 174.600 -0.482 0.000 1.016 32 S CA 1.280 58.867 58.200 -1.021 0.000 0.974 32 S CB -0.577 62.307 63.200 -0.528 0.000 0.786 32 S HN 0.800 nan 8.310 nan 0.000 0.492 33 G N 0.895 109.517 108.800 -0.297 0.000 2.168 33 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 33 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 33 G C 0.065 174.885 174.900 -0.133 0.000 0.977 33 G CA 0.431 45.425 45.100 -0.177 0.000 0.659 33 G HN 0.630 nan 8.290 nan 0.000 0.533 34 I N 0.352 120.837 120.570 -0.143 0.000 2.474 34 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 34 I C 1.442 177.510 176.117 -0.082 0.000 1.048 34 I CA 0.354 61.592 61.300 -0.104 0.000 1.383 34 I CB 1.435 39.375 38.000 -0.100 0.000 1.412 34 I HN 0.033 nan 8.210 nan 0.000 0.531 35 K N 4.790 125.150 120.400 -0.067 0.000 2.214 35 K HA 0.213 4.533 4.320 -0.000 0.000 0.201 35 K C 0.392 176.968 176.600 -0.039 0.000 1.049 35 K CA 0.725 56.983 56.287 -0.048 0.000 0.978 35 K CB 0.185 32.664 32.500 -0.035 0.000 0.842 35 K HN 0.716 nan 8.250 nan 0.000 0.474 36 N N -0.431 118.242 118.700 -0.045 0.000 2.430 36 N HA 0.534 5.274 4.740 -0.000 0.000 0.290 36 N C -0.292 175.191 175.510 -0.046 0.000 1.063 36 N CA 0.301 53.331 53.050 -0.034 0.000 0.883 36 N CB 1.936 40.410 38.487 -0.021 0.000 1.465 36 N HN 0.467 nan 8.380 nan 0.000 0.493 37 G N 0.625 109.406 108.800 -0.032 0.000 2.498 37 G HA2 0.332 4.292 3.960 -0.000 0.000 0.181 37 G HA3 0.332 4.292 3.960 -0.000 0.000 0.181 37 G C -1.595 173.298 174.900 -0.013 0.000 1.169 37 G CA -0.577 44.502 45.100 -0.035 0.000 0.992 37 G HN 0.519 nan 8.290 nan 0.000 0.490 38 I N -2.454 118.108 120.570 -0.013 0.000 2.934 38 I HA 0.815 4.985 4.170 -0.000 0.000 0.306 38 I C -0.861 175.266 176.117 0.017 0.000 1.110 38 I CA -1.228 60.080 61.300 0.014 0.000 1.019 38 I CB 2.323 40.328 38.000 0.009 0.000 1.227 38 I HN 0.758 nan 8.210 nan 0.000 0.434 39 C N 5.744 125.083 119.300 0.065 0.000 2.344 39 C HA 0.717 5.177 4.460 -0.000 0.000 0.326 39 C C -0.726 174.336 174.990 0.120 0.000 1.201 39 C CA -0.490 58.568 59.018 0.067 0.000 1.410 39 C CB 0.520 28.295 27.740 0.058 0.000 2.070 39 C HN 0.783 nan 8.230 nan 0.000 0.445 40 L N 7.461 128.732 121.223 0.080 0.000 2.275 40 L HA 0.750 5.090 4.340 -0.000 0.000 0.288 40 L C -0.702 176.250 176.870 0.137 0.000 1.046 40 L CA 0.113 55.021 54.840 0.113 0.000 0.805 40 L CB 0.962 43.063 42.059 0.070 0.000 1.193 40 L HN 0.650 nan 8.230 nan 0.000 0.426 41 I N 6.299 126.976 120.570 0.178 0.000 2.382 41 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 41 I C -1.015 175.216 176.117 0.191 0.000 1.002 41 I CA -0.124 61.269 61.300 0.155 0.000 1.135 41 I CB 1.416 39.489 38.000 0.121 0.000 1.288 41 I HN 0.489 nan 8.210 nan 0.000 0.448 42 F N 7.194 127.150 119.950 0.009 0.000 2.557 42 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 42 F C -1.364 174.408 175.800 -0.047 0.000 1.141 42 F CA -0.935 57.059 58.000 -0.010 0.000 0.922 42 F CB 1.564 40.551 39.000 -0.021 0.000 1.194 42 F HN 0.165 nan 8.300 nan 0.000 0.443 43 V N 6.622 126.032 119.914 -0.839 0.000 2.370 43 V HA 0.718 4.838 4.120 -0.000 0.000 0.283 43 V C -0.073 175.509 176.094 -0.852 0.000 1.023 43 V CA -0.195 61.774 62.300 -0.551 0.000 0.857 43 V CB 1.253 32.959 31.823 -0.195 0.000 0.985 43 V HN 0.985 nan 8.190 nan 0.000 0.443 44 A N 6.870 129.389 122.820 -0.503 0.000 3.197 44 A HA 0.484 4.804 4.320 -0.000 0.000 0.263 44 A C 0.125 177.347 177.584 -0.604 0.000 1.524 44 A CA -0.214 51.626 52.037 -0.328 0.000 1.176 44 A CB -0.648 18.286 19.000 -0.110 0.000 1.096 44 A HN 0.910 nan 8.150 nan 0.000 0.655 45 H N -0.751 118.242 119.070 -0.130 0.000 2.895 45 H HA 0.286 4.842 4.556 -0.000 0.000 0.373 45 H C 0.422 175.705 175.328 -0.074 0.000 1.174 45 H CA 0.116 56.125 56.048 -0.065 0.000 1.144 45 H CB 2.061 31.788 29.762 -0.059 0.000 1.793 45 H HN 0.378 nan 8.280 nan 0.000 0.551 46 S N -0.774 114.979 115.700 0.089 0.000 2.540 46 S HA -0.045 4.425 4.470 -0.000 0.000 0.218 46 S C 1.061 175.612 174.600 -0.082 0.000 0.977 46 S CA 0.456 58.691 58.200 0.059 0.000 0.918 46 S CB -0.186 63.120 63.200 0.177 0.000 0.806 46 S HN 0.679 nan 8.310 nan 0.000 0.496 47 T N -1.479 112.984 114.554 -0.151 0.000 3.200 47 T HA 0.747 5.097 4.350 -0.000 0.000 0.284 47 T C 0.155 174.776 174.700 -0.130 0.000 1.009 47 T CA 0.100 62.036 62.100 -0.274 0.000 0.907 47 T CB 0.469 69.111 68.868 -0.377 0.000 1.120 47 T HN 0.517 nan 8.240 nan 0.000 0.534 48 A N 0.468 123.251 122.820 -0.061 0.000 2.485 48 A HA 1.046 5.366 4.320 -0.000 0.000 0.292 48 A C -0.666 176.906 177.584 -0.020 0.000 1.147 48 A CA -0.661 51.357 52.037 -0.032 0.000 0.750 48 A CB 1.509 20.485 19.000 -0.040 0.000 1.331 48 A HN 0.958 nan 8.150 nan 0.000 0.419 49 A N -0.077 122.742 122.820 -0.002 0.000 2.583 49 A HA 0.783 5.103 4.320 -0.000 0.000 0.289 49 A C -1.625 175.971 177.584 0.020 0.000 1.151 49 A CA -0.422 51.615 52.037 -0.001 0.000 0.695 49 A CB 1.002 20.019 19.000 0.029 0.000 1.290 49 A HN 0.736 nan 8.150 nan 0.000 0.419 50 I N 1.484 122.071 120.570 0.028 0.000 2.436 50 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 50 I C -0.168 176.015 176.117 0.110 0.000 1.010 50 I CA -0.463 60.883 61.300 0.075 0.000 1.098 50 I CB 1.000 39.037 38.000 0.061 0.000 1.266 50 I HN 0.757 nan 8.210 nan 0.000 0.434 51 V N 2.651 122.666 119.914 0.167 0.000 3.167 51 V HA 1.044 5.164 4.120 -0.000 0.000 0.310 51 V C -0.687 175.574 176.094 0.277 0.000 1.207 51 V CA -0.871 61.535 62.300 0.176 0.000 1.059 51 V CB 2.061 33.961 31.823 0.128 0.000 1.079 51 V HN 0.833 nan 8.190 nan 0.000 0.446 52 A N 1.777 124.753 122.820 0.260 0.000 2.359 52 A HA 0.904 5.224 4.320 -0.000 0.000 0.303 52 A C -0.621 177.137 177.584 0.290 0.000 1.066 52 A CA -0.526 51.713 52.037 0.336 0.000 0.730 52 A CB 1.212 20.456 19.000 0.407 0.000 1.211 52 A HN 1.083 nan 8.150 nan 0.000 0.439 53 N N 0.279 119.206 118.700 0.378 0.000 3.496 53 N HA 0.141 4.881 4.740 -0.000 0.000 0.331 53 N C -1.368 174.379 175.510 0.395 0.000 1.532 53 N CA -0.470 52.757 53.050 0.295 0.000 0.863 53 N CB 0.987 39.569 38.487 0.158 0.000 1.927 53 N HN 0.760 nan 8.380 nan 0.000 0.529 54 E N 0.566 120.947 120.200 0.301 0.000 2.316 54 E HA 0.014 4.364 4.350 -0.000 0.000 0.275 54 E C -0.776 176.056 176.600 0.388 0.000 1.029 54 E CA -0.070 56.538 56.400 0.347 0.000 0.871 54 E CB 0.305 30.147 29.700 0.237 0.000 1.022 54 E HN 0.389 nan 8.360 nan 0.000 0.418 55 H N 4.281 123.577 119.070 0.377 0.000 3.092 55 H HA 0.074 4.630 4.556 -0.000 0.000 0.263 55 H C -0.807 174.655 175.328 0.223 0.000 1.611 55 H CA -0.089 56.191 56.048 0.386 0.000 1.457 55 H CB 0.100 30.049 29.762 0.312 0.000 1.731 55 H HN 0.260 nan 8.280 nan 0.000 0.532 56 E N 4.280 124.598 120.200 0.197 0.000 2.246 56 E HA 0.067 4.417 4.350 -0.000 0.000 0.266 56 E C 0.636 177.258 176.600 0.037 0.000 0.880 56 E CA -0.798 55.687 56.400 0.142 0.000 0.762 56 E CB 0.861 30.614 29.700 0.088 0.000 1.180 56 E HN 0.884 nan 8.360 nan 0.000 0.416 57 R N 2.874 123.407 120.500 0.055 0.000 2.120 57 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 57 R C 1.526 177.808 176.300 -0.031 0.000 1.123 57 R CA 1.592 57.691 56.100 -0.002 0.000 0.975 57 R CB -0.475 29.846 30.300 0.036 0.000 0.866 57 R HN 0.452 nan 8.270 nan 0.000 0.446 58 G N 2.119 110.909 108.800 -0.017 0.000 2.433 58 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 58 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 58 G C 1.389 176.256 174.900 -0.054 0.000 1.186 58 G CA 0.727 45.809 45.100 -0.030 0.000 0.779 58 G HN 0.264 nan 8.290 nan 0.000 0.543 59 L N 0.439 121.628 121.223 -0.057 0.000 2.083 59 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 59 L C 2.884 179.677 176.870 -0.129 0.000 1.083 59 L CA 1.645 56.438 54.840 -0.079 0.000 0.752 59 L CB -0.361 41.662 42.059 -0.060 0.000 0.899 59 L HN 0.260 nan 8.230 nan 0.000 0.433 60 M N -0.997 118.502 119.600 -0.168 0.000 2.108 60 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 60 M C 2.100 178.299 176.300 -0.169 0.000 1.066 60 M CA 1.942 57.092 55.300 -0.250 0.000 1.107 60 M CB -0.478 31.938 32.600 -0.306 0.000 1.356 60 M HN 0.288 nan 8.290 nan 0.000 0.406 61 E N 0.385 120.517 120.200 -0.113 0.000 2.051 61 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 61 E C 1.662 178.206 176.600 -0.093 0.000 0.991 61 E CA 1.233 57.582 56.400 -0.085 0.000 0.799 61 E CB -0.192 29.472 29.700 -0.059 0.000 0.748 61 E HN 0.485 nan 8.360 nan 0.000 0.449 62 D N 0.925 121.271 120.400 -0.090 0.000 2.116 62 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 62 D C 2.054 178.293 176.300 -0.102 0.000 0.998 62 D CA 0.984 54.931 54.000 -0.087 0.000 0.836 62 D CB -0.321 40.433 40.800 -0.077 0.000 0.951 62 D HN 0.199 nan 8.370 nan 0.000 0.449 63 I N 0.678 121.175 120.570 -0.120 0.000 2.163 63 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 63 I C 2.519 178.563 176.117 -0.122 0.000 1.085 63 I CA 0.855 62.079 61.300 -0.126 0.000 1.347 63 I CB -0.197 37.705 38.000 -0.163 0.000 1.044 63 I HN -0.012 nan 8.210 nan 0.000 0.408 64 L N -0.243 120.903 121.223 -0.128 0.000 2.093 64 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 64 L C 2.600 179.350 176.870 -0.200 0.000 1.085 64 L CA 1.362 56.116 54.840 -0.144 0.000 0.755 64 L CB -0.815 41.179 42.059 -0.108 0.000 0.904 64 L HN 0.271 nan 8.230 nan 0.000 0.435 65 T N -0.600 113.861 114.554 -0.154 0.000 2.708 65 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 65 T C 1.911 176.535 174.700 -0.125 0.000 1.037 65 T CA 1.529 63.542 62.100 -0.145 0.000 1.146 65 T CB -0.052 68.756 68.868 -0.101 0.000 0.865 65 T HN 0.095 nan 8.240 nan 0.000 0.435 66 K N 1.281 121.619 120.400 -0.103 0.000 2.026 66 K HA 0.052 4.372 4.320 -0.000 0.000 0.208 66 K C 2.045 178.611 176.600 -0.057 0.000 1.048 66 K CA 1.238 57.477 56.287 -0.079 0.000 0.929 66 K CB -0.703 31.741 32.500 -0.093 0.000 0.713 66 K HN 0.340 nan 8.250 nan 0.000 0.439 67 I N 0.795 121.317 120.570 -0.080 0.000 2.151 67 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 67 I C 2.226 178.320 176.117 -0.038 0.000 1.080 67 I CA 1.663 62.945 61.300 -0.029 0.000 1.339 67 I CB -0.304 37.673 38.000 -0.039 0.000 1.039 67 I HN 0.205 nan 8.210 nan 0.000 0.409 68 K N 0.632 120.903 120.400 -0.216 0.000 2.032 68 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 68 K C 2.024 178.565 176.600 -0.098 0.000 1.048 68 K CA 1.692 57.806 56.287 -0.287 0.000 0.927 68 K CB -0.189 32.030 32.500 -0.467 0.000 0.712 68 K HN 0.391 nan 8.250 nan 0.000 0.441 69 E N -0.099 120.065 120.200 -0.060 0.000 2.110 69 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 69 E C 1.808 178.449 176.600 0.068 0.000 0.988 69 E CA 0.949 57.346 56.400 -0.005 0.000 0.804 69 E CB -0.125 29.571 29.700 -0.008 0.000 0.745 69 E HN 0.225 nan 8.360 nan 0.000 0.458 70 F N 1.405 121.311 119.950 -0.075 0.000 2.206 70 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 70 F C 2.484 178.268 175.800 -0.026 0.000 1.090 70 F CA 1.792 59.743 58.000 -0.083 0.000 1.323 70 F CB -0.191 38.716 39.000 -0.155 0.000 1.028 70 F HN -0.040 nan 8.300 nan 0.000 0.492 71 T N -3.050 111.526 114.554 0.038 0.000 3.051 71 T HA 0.099 4.449 4.350 -0.000 0.000 0.255 71 T C 0.370 175.228 174.700 0.264 0.000 1.085 71 T CA 0.397 62.526 62.100 0.049 0.000 1.109 71 T CB -0.451 68.520 68.868 0.172 0.000 0.921 71 T HN 0.391 nan 8.240 nan 0.000 0.488 72 E N 1.516 121.829 120.200 0.188 0.000 2.414 72 E HA -0.114 4.236 4.350 -0.000 0.000 0.173 72 E C -2.148 174.583 176.600 0.218 0.000 1.551 72 E CA 0.061 56.571 56.400 0.183 0.000 0.661 72 E CB -1.360 28.444 29.700 0.174 0.000 1.108 72 E HN 0.423 nan 8.360 nan 0.000 0.365 73 P HA -0.146 nan 4.420 nan 0.000 0.219 73 P C 0.926 178.204 177.300 -0.037 0.000 1.146 73 P CA 1.081 63.995 63.100 -0.311 0.000 0.808 73 P CB 0.293 31.739 31.700 -0.423 0.000 0.779 74 S N -1.430 114.262 115.700 -0.013 0.000 2.593 74 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 74 S C 0.974 175.550 174.600 -0.040 0.000 0.966 74 S CA -0.246 57.947 58.200 -0.012 0.000 0.914 74 S CB -0.389 62.793 63.200 -0.030 0.000 0.776 74 S HN 0.132 nan 8.310 nan 0.000 0.523 75 R N 1.752 122.204 120.500 -0.081 0.000 2.539 75 R HA 0.184 4.524 4.340 -0.000 0.000 0.275 75 R C -0.479 175.648 176.300 -0.289 0.000 1.077 75 R CA 0.030 55.943 56.100 -0.311 0.000 1.097 75 R CB 0.323 30.211 30.300 -0.687 0.000 1.018 75 R HN -0.024 nan 8.270 nan 0.000 0.483 76 S N 4.255 119.778 115.700 -0.295 0.000 4.085 76 S HA 0.040 4.510 4.470 -0.000 0.000 0.189 76 S C -0.846 173.671 174.600 -0.138 0.000 1.392 76 S CA -0.332 57.778 58.200 -0.150 0.000 0.972 76 S CB -0.501 62.633 63.200 -0.110 0.000 1.482 76 S HN 0.398 nan 8.310 nan 0.000 0.446 77 W N 1.108 122.445 121.300 0.062 0.000 2.209 77 W HA -0.010 4.650 4.660 -0.000 0.000 0.344 77 W C 1.635 178.195 176.519 0.070 0.000 1.285 77 W CA -0.675 56.713 57.345 0.072 0.000 1.267 77 W CB 0.399 29.925 29.460 0.111 0.000 1.167 77 W HN 0.100 nan 8.180 nan 0.000 0.574 78 K N 0.453 121.062 120.400 0.349 0.000 2.147 78 K HA -0.251 4.069 4.320 -0.000 0.000 0.205 78 K C 1.611 178.323 176.600 0.187 0.000 1.049 78 K CA 1.842 58.250 56.287 0.203 0.000 0.936 78 K CB -0.856 31.743 32.500 0.165 0.000 0.722 78 K HN 0.636 nan 8.250 nan 0.000 0.446 79 H N 1.430 120.585 119.070 0.141 0.000 2.489 79 H HA 0.027 4.583 4.556 -0.000 0.000 0.293 79 H C 1.605 176.995 175.328 0.102 0.000 1.066 79 H CA 1.417 57.510 56.048 0.075 0.000 1.305 79 H CB -0.209 29.558 29.762 0.009 0.000 1.386 79 H HN 0.220 nan 8.280 nan 0.000 0.551 80 N N 0.229 119.004 118.700 0.125 0.000 2.453 80 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 80 N C 1.751 177.250 175.510 -0.018 0.000 1.041 80 N CA 0.609 53.700 53.050 0.067 0.000 0.900 80 N CB -0.141 38.457 38.487 0.185 0.000 0.961 80 N HN 0.444 nan 8.380 nan 0.000 0.443 81 L N 0.096 121.305 121.223 -0.023 0.000 2.127 81 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 81 L C 1.917 178.739 176.870 -0.080 0.000 1.089 81 L CA 1.098 55.918 54.840 -0.033 0.000 0.757 81 L CB -0.266 41.784 42.059 -0.015 0.000 0.899 81 L HN 0.165 nan 8.230 nan 0.000 0.434 82 I N -1.649 118.812 120.570 -0.183 0.000 2.512 82 I HA 0.005 4.175 4.170 -0.000 0.000 0.247 82 I C 0.510 176.513 176.117 -0.190 0.000 1.094 82 I CA 0.578 61.755 61.300 -0.205 0.000 1.427 82 I CB 0.310 38.139 38.000 -0.285 0.000 1.149 82 I HN 0.176 nan 8.210 nan 0.000 0.438 83 D N 0.239 120.464 120.400 -0.292 0.000 2.859 83 D HA 0.051 4.691 4.640 -0.000 0.000 0.223 83 D C -1.101 175.187 176.300 -0.020 0.000 1.218 83 D CA -0.532 53.414 54.000 -0.091 0.000 0.850 83 D CB 1.643 42.451 40.800 0.014 0.000 1.656 83 D HN 0.097 nan 8.370 nan 0.000 0.484 84 D N 1.758 122.191 120.400 0.056 0.000 3.038 84 D HA 0.022 4.661 4.640 -0.000 0.000 0.243 84 D C -0.108 176.305 176.300 0.189 0.000 1.245 84 D CA -0.300 53.780 54.000 0.133 0.000 0.871 84 D CB -0.702 40.172 40.800 0.123 0.000 1.089 84 D HN 0.319 nan 8.370 nan 0.000 0.464 85 N N -1.074 117.717 118.700 0.151 0.000 2.377 85 N HA 0.179 4.919 4.740 -0.000 0.000 0.259 85 N C 1.147 176.599 175.510 -0.098 0.000 1.332 85 N CA -0.133 52.847 53.050 -0.116 0.000 0.877 85 N CB 0.243 38.656 38.487 -0.124 0.000 1.299 85 N HN 0.083 nan 8.380 nan 0.000 0.501 86 A N 1.560 124.504 122.820 0.208 0.000 1.917 86 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 86 A C 1.983 179.482 177.584 -0.143 0.000 1.182 86 A CA 1.919 54.032 52.037 0.127 0.000 0.633 86 A CB -1.308 17.791 19.000 0.165 0.000 0.819 86 A HN 0.707 nan 8.150 nan 0.000 0.448 87 H N -1.059 118.044 119.070 0.055 0.000 2.387 87 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 87 H C 2.171 177.535 175.328 0.059 0.000 1.099 87 H CA 1.577 57.648 56.048 0.039 0.000 1.315 87 H CB -1.016 28.881 29.762 0.225 0.000 1.380 87 H HN 0.436 nan 8.280 nan 0.000 0.513 88 A N 2.451 125.007 122.820 -0.439 0.000 1.902 88 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 88 A C 2.240 179.709 177.584 -0.191 0.000 1.181 88 A CA 1.367 53.265 52.037 -0.232 0.000 0.623 88 A CB -0.805 17.962 19.000 -0.388 0.000 0.818 88 A HN 0.499 nan 8.150 nan 0.000 0.443 89 H N -0.114 118.856 119.070 -0.166 0.000 2.319 89 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 89 H C 2.121 177.392 175.328 -0.094 0.000 1.092 89 H CA 1.791 57.748 56.048 -0.151 0.000 1.302 89 H CB -0.387 29.219 29.762 -0.259 0.000 1.373 89 H HN 0.417 nan 8.280 nan 0.000 0.497 90 L N -0.297 120.924 121.223 -0.003 0.000 2.046 90 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 90 L C 2.892 179.890 176.870 0.214 0.000 1.077 90 L CA 1.075 55.933 54.840 0.029 0.000 0.747 90 L CB -0.800 41.143 42.059 -0.193 0.000 0.896 90 L HN 0.293 nan 8.230 nan 0.000 0.432 91 G N -0.267 108.629 108.800 0.161 0.000 2.446 91 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 91 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 91 G C 1.770 176.785 174.900 0.192 0.000 1.168 91 G CA 0.890 46.116 45.100 0.209 0.000 0.771 91 G HN 0.470 nan 8.290 nan 0.000 0.551 92 A N 0.086 122.973 122.820 0.112 0.000 1.902 92 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 92 A C 2.530 180.163 177.584 0.083 0.000 1.181 92 A CA 2.459 54.537 52.037 0.068 0.000 0.623 92 A CB -0.978 18.027 19.000 0.009 0.000 0.818 92 A HN 0.305 nan 8.150 nan 0.000 0.443 93 T N -0.656 113.962 114.554 0.106 0.000 2.684 93 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 93 T C 1.539 176.248 174.700 0.015 0.000 1.036 93 T CA 1.777 63.906 62.100 0.048 0.000 1.148 93 T CB -0.419 68.472 68.868 0.038 0.000 0.863 93 T HN 0.410 nan 8.240 nan 0.000 0.436 94 F N 0.677 120.660 119.950 0.056 0.000 2.206 94 F HA 0.143 4.670 4.527 -0.000 0.000 0.298 94 F C 2.070 177.880 175.800 0.016 0.000 1.090 94 F CA 0.767 58.802 58.000 0.059 0.000 1.323 94 F CB -0.355 38.721 39.000 0.126 0.000 1.028 94 F HN 0.077 nan 8.300 nan 0.000 0.492 95 L N -1.114 120.222 121.223 0.189 0.000 2.162 95 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 95 L C 1.017 177.919 176.870 0.054 0.000 1.086 95 L CA 0.583 55.483 54.840 0.099 0.000 0.778 95 L CB -0.880 41.229 42.059 0.083 0.000 0.928 95 L HN 0.238 nan 8.230 nan 0.000 0.446 96 G N -1.273 107.551 108.800 0.039 0.000 2.675 96 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.686 96 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.686 96 G C 0.167 175.062 174.900 -0.009 0.000 1.215 96 G CA -0.398 44.710 45.100 0.013 0.000 0.777 96 G HN 0.200 nan 8.290 nan 0.000 0.638 97 A N 0.357 123.151 122.820 -0.044 0.000 2.218 97 A HA 0.521 4.841 4.320 -0.000 0.000 0.209 97 A C 1.013 178.495 177.584 -0.170 0.000 1.168 97 A CA 2.099 54.031 52.037 -0.174 0.000 0.804 97 A CB -0.113 18.690 19.000 -0.328 0.000 0.834 97 A HN 1.630 nan 8.150 nan 0.000 0.482 98 E N -0.184 120.020 120.200 0.007 0.000 2.383 98 E HA 0.572 4.922 4.350 -0.000 0.000 0.275 98 E C -1.445 175.213 176.600 0.097 0.000 0.918 98 E CA -0.869 55.593 56.400 0.102 0.000 0.764 98 E CB 1.202 31.062 29.700 0.266 0.000 1.252 98 E HN 0.019 nan 8.360 nan 0.000 0.449 99 R N 0.569 121.149 120.500 0.133 0.000 2.795 99 R HA 0.684 5.024 4.340 -0.000 0.000 0.275 99 R C -0.864 175.522 176.300 0.144 0.000 0.981 99 R CA -1.080 55.085 56.100 0.109 0.000 0.917 99 R CB 2.121 32.520 30.300 0.165 0.000 1.202 99 R HN 0.450 nan 8.270 nan 0.000 0.469 100 V N 2.962 122.893 119.914 0.029 0.000 2.487 100 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 100 V C -0.876 175.187 176.094 -0.052 0.000 1.028 100 V CA -0.668 61.671 62.300 0.065 0.000 0.860 100 V CB 1.481 33.315 31.823 0.018 0.000 0.991 100 V HN 0.486 nan 8.190 nan 0.000 0.427 101 F N 4.980 124.935 119.950 0.009 0.000 2.522 101 F HA 0.692 5.219 4.527 -0.000 0.000 0.324 101 F C -2.209 173.588 175.800 -0.006 0.000 1.077 101 F CA -2.607 55.395 58.000 0.003 0.000 0.944 101 F CB 1.996 40.996 39.000 0.000 0.000 1.175 101 F HN 0.296 nan 8.300 nan 0.000 0.468 102 P HA 0.243 nan 4.420 nan 0.000 0.274 102 P C -1.111 176.246 177.300 0.095 0.000 1.231 102 P CA -0.268 62.886 63.100 0.091 0.000 0.790 102 P CB 0.961 32.692 31.700 0.053 0.000 0.951 103 V N 3.625 123.565 119.914 0.044 0.000 2.409 103 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 103 V C 0.210 176.305 176.094 0.002 0.000 1.020 103 V CA -0.403 61.907 62.300 0.015 0.000 0.848 103 V CB 1.148 32.967 31.823 -0.007 0.000 0.990 103 V HN 0.509 nan 8.190 nan 0.000 0.430 104 R N 2.439 122.938 120.500 -0.001 0.000 2.533 104 R HA 0.443 4.783 4.340 -0.000 0.000 0.288 104 R C -0.217 176.076 176.300 -0.011 0.000 1.039 104 R CA -0.136 55.961 56.100 -0.004 0.000 0.909 104 R CB 1.843 32.146 30.300 0.004 0.000 1.195 104 R HN 0.636 nan 8.270 nan 0.000 0.438 105 E N 1.844 122.036 120.200 -0.013 0.000 2.360 105 E HA -0.213 4.137 4.350 -0.000 0.000 0.238 105 E C 0.821 177.406 176.600 -0.024 0.000 1.186 105 E CA 1.285 57.675 56.400 -0.017 0.000 0.719 105 E CB -1.879 27.812 29.700 -0.014 0.000 1.236 105 E HN 1.247 nan 8.360 nan 0.000 0.386 106 G N -1.376 107.406 108.800 -0.031 0.000 2.179 106 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 106 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 106 G C 0.137 175.011 174.900 -0.044 0.000 0.977 106 G CA 0.814 45.889 45.100 -0.041 0.000 0.641 106 G HN 0.624 nan 8.290 nan 0.000 0.533 107 K N -0.461 119.918 120.400 -0.035 0.000 2.259 107 K HA 0.671 4.991 4.320 -0.000 0.000 0.252 107 K C -0.220 176.362 176.600 -0.030 0.000 0.936 107 K CA -1.185 55.079 56.287 -0.038 0.000 0.810 107 K CB 2.278 34.758 32.500 -0.033 0.000 1.143 107 K HN 0.083 nan 8.250 nan 0.000 0.427 108 L N 3.064 124.259 121.223 -0.047 0.000 2.534 108 L HA 0.051 4.390 4.340 -0.000 0.000 0.271 108 L C -0.789 176.083 176.870 0.003 0.000 1.178 108 L CA 0.195 55.011 54.840 -0.041 0.000 0.907 108 L CB 0.598 42.580 42.059 -0.129 0.000 1.164 108 L HN 0.334 nan 8.230 nan 0.000 0.482 109 V N 7.336 127.294 119.914 0.075 0.000 2.427 109 V HA 0.469 4.589 4.120 -0.000 0.000 0.268 109 V C 0.282 176.491 176.094 0.191 0.000 1.046 109 V CA -0.176 62.181 62.300 0.095 0.000 0.970 109 V CB 0.026 31.902 31.823 0.088 0.000 1.001 109 V HN 0.952 nan 8.190 nan 0.000 0.476 110 R N 3.418 123.993 120.500 0.124 0.000 2.692 110 R HA 0.695 5.035 4.340 -0.000 0.000 0.269 110 R C -0.099 176.244 176.300 0.073 0.000 1.030 110 R CA -0.783 55.424 56.100 0.178 0.000 0.882 110 R CB 1.302 31.723 30.300 0.200 0.000 1.250 110 R HN 0.621 nan 8.270 nan 0.000 0.465 111 G N 0.110 108.964 108.800 0.090 0.000 2.572 111 G HA2 0.230 4.190 3.960 -0.000 0.000 0.261 111 G HA3 0.230 4.190 3.960 -0.000 0.000 0.261 111 G C 0.487 175.340 174.900 -0.079 0.000 1.197 111 G CA -0.304 44.814 45.100 0.030 0.000 0.870 111 G HN 0.600 nan 8.290 nan 0.000 0.548 112 T N 0.277 114.659 114.554 -0.287 0.000 2.685 112 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 112 T C 0.915 175.241 174.700 -0.623 0.000 1.034 112 T CA 1.416 63.120 62.100 -0.660 0.000 1.149 112 T CB -0.101 67.945 68.868 -1.370 0.000 0.860 112 T HN 0.588 nan 8.240 nan 0.000 0.449 113 W N 1.731 123.069 121.300 0.063 0.000 3.015 113 W HA 0.425 5.085 4.660 -0.000 0.000 0.429 113 W C 0.605 177.191 176.519 0.111 0.000 0.976 113 W CA -0.673 56.722 57.345 0.083 0.000 2.086 113 W CB -0.378 29.126 29.460 0.073 0.000 1.125 113 W HN 0.254 nan 8.180 nan 0.000 0.721 114 Q N 1.834 121.761 119.800 0.212 0.000 2.560 114 Q HA 0.163 4.503 4.340 -0.000 0.000 0.238 114 Q C -0.523 175.578 176.000 0.167 0.000 1.079 114 Q CA -0.049 55.891 55.803 0.229 0.000 0.866 114 Q CB 0.313 29.193 28.738 0.237 0.000 1.153 114 Q HN -0.093 nan 8.270 nan 0.000 0.530 115 N N 1.576 120.379 118.700 0.172 0.000 2.489 115 N HA 0.467 5.206 4.740 -0.000 0.000 0.284 115 N C -0.843 174.623 175.510 -0.073 0.000 1.158 115 N CA -0.339 52.696 53.050 -0.024 0.000 0.965 115 N CB 1.174 39.601 38.487 -0.100 0.000 1.195 115 N HN 0.410 nan 8.380 nan 0.000 0.506 116 I N 1.700 122.119 120.570 -0.253 0.000 2.321 116 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 116 I C -0.796 175.132 176.117 -0.315 0.000 0.998 116 I CA -0.331 60.886 61.300 -0.139 0.000 1.227 116 I CB 0.372 38.288 38.000 -0.139 0.000 1.368 116 I HN 0.230 nan 8.210 nan 0.000 0.466 117 F N 6.040 126.034 119.950 0.073 0.000 2.520 117 F HA 0.424 4.951 4.527 -0.000 0.000 0.322 117 F C -0.157 175.668 175.800 0.042 0.000 1.103 117 F CA -0.984 57.048 58.000 0.054 0.000 0.926 117 F CB 1.716 40.741 39.000 0.042 0.000 1.154 117 F HN 0.236 nan 8.300 nan 0.000 0.453 118 L N 4.373 125.723 121.223 0.213 0.000 2.410 118 L HA 0.463 4.803 4.340 -0.000 0.000 0.273 118 L C -0.763 176.197 176.870 0.151 0.000 1.144 118 L CA -0.037 54.886 54.840 0.137 0.000 0.863 118 L CB 0.567 42.678 42.059 0.087 0.000 1.140 118 L HN 0.378 nan 8.230 nan 0.000 0.463 119 V N 4.870 124.845 119.914 0.101 0.000 2.333 119 V HA 0.339 4.459 4.120 -0.000 0.000 0.274 119 V C -0.046 176.080 176.094 0.053 0.000 1.028 119 V CA -0.646 61.700 62.300 0.075 0.000 0.851 119 V CB 0.836 32.697 31.823 0.064 0.000 1.000 119 V HN 0.795 nan 8.190 nan 0.000 0.456 120 E N 4.479 124.711 120.200 0.053 0.000 2.146 120 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 120 E C 0.047 176.675 176.600 0.047 0.000 0.989 120 E CA -0.123 56.285 56.400 0.015 0.000 0.799 120 E CB 1.185 30.883 29.700 -0.002 0.000 1.088 120 E HN 0.606 nan 8.360 nan 0.000 0.397 121 L N 3.208 124.436 121.223 0.008 0.000 2.858 121 L HA 0.374 4.714 4.340 -0.000 0.000 0.251 121 L C 0.294 177.043 176.870 -0.203 0.000 1.149 121 L CA 0.084 54.955 54.840 0.051 0.000 0.955 121 L CB 0.543 42.701 42.059 0.165 0.000 1.289 121 L HN 0.446 nan 8.230 nan 0.000 0.542 122 D N 0.518 120.790 120.400 -0.213 0.000 2.992 122 D HA 0.220 4.860 4.640 -0.000 0.000 0.372 122 D C 0.522 176.714 176.300 -0.180 0.000 1.374 122 D CA -0.088 53.776 54.000 -0.227 0.000 0.769 122 D CB 0.620 41.295 40.800 -0.209 0.000 1.215 122 D HN 0.100 nan 8.370 nan 0.000 0.473 123 G N 0.772 109.459 108.800 -0.187 0.000 2.588 123 G HA2 0.493 4.453 3.960 -0.000 0.000 0.281 123 G HA3 0.493 4.453 3.960 -0.000 0.000 0.281 123 G C -2.409 172.425 174.900 -0.111 0.000 1.236 123 G CA -1.048 43.978 45.100 -0.125 0.000 0.969 123 G HN 0.079 nan 8.290 nan 0.000 0.504 124 P HA 0.325 nan 4.420 nan 0.000 0.275 124 P C -0.699 176.568 177.300 -0.054 0.000 1.228 124 P CA -0.287 62.781 63.100 -0.052 0.000 0.786 124 P CB 0.986 32.667 31.700 -0.031 0.000 0.927 125 R N 0.892 121.360 120.500 -0.053 0.000 2.628 125 R HA 0.259 4.599 4.340 -0.000 0.000 0.288 125 R C 1.138 177.418 176.300 -0.034 0.000 0.980 125 R CA -0.456 55.611 56.100 -0.056 0.000 0.891 125 R CB 1.856 32.096 30.300 -0.101 0.000 1.188 125 R HN 0.557 nan 8.270 nan 0.000 0.450 126 S N 0.589 116.277 115.700 -0.020 0.000 2.414 126 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 126 S C 0.568 175.175 174.600 0.011 0.000 1.022 126 S CA 0.661 58.858 58.200 -0.005 0.000 0.958 126 S CB 0.260 63.457 63.200 -0.006 0.000 0.797 126 S HN 0.663 nan 8.310 nan 0.000 0.493 127 E N 0.771 120.981 120.200 0.016 0.000 2.409 127 E HA 0.297 4.647 4.350 -0.000 0.000 0.259 127 E C -1.378 175.260 176.600 0.064 0.000 0.932 127 E CA -0.703 55.744 56.400 0.078 0.000 0.809 127 E CB 0.780 30.538 29.700 0.097 0.000 1.341 127 E HN 0.090 nan 8.360 nan 0.000 0.405 128 R N 2.620 123.144 120.500 0.041 0.000 2.265 128 R HA 0.229 4.569 4.340 -0.000 0.000 0.319 128 R C -0.468 175.995 176.300 0.270 0.000 1.006 128 R CA -0.436 55.654 56.100 -0.017 0.000 0.880 128 R CB 0.780 31.019 30.300 -0.101 0.000 1.077 128 R HN 0.576 nan 8.270 nan 0.000 0.454 129 H N 3.779 123.063 119.070 0.357 0.000 2.597 129 H HA 0.376 4.932 4.556 -0.000 0.000 0.303 129 H C -0.584 174.756 175.328 0.019 0.000 1.057 129 H CA -0.619 55.498 56.048 0.115 0.000 1.261 129 H CB 0.599 30.485 29.762 0.208 0.000 1.397 129 H HN 0.415 nan 8.280 nan 0.000 0.461 130 I N 4.771 125.316 120.570 -0.042 0.000 2.377 130 I HA 0.113 4.283 4.170 -0.000 0.000 0.293 130 I C 0.165 176.187 176.117 -0.159 0.000 0.987 130 I CA -0.457 60.777 61.300 -0.110 0.000 1.185 130 I CB 1.939 39.920 38.000 -0.033 0.000 1.341 130 I HN 0.540 nan 8.210 nan 0.000 0.455 131 T N 5.773 120.254 114.554 -0.122 0.000 2.767 131 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 131 T C -0.211 174.551 174.700 0.103 0.000 0.963 131 T CA -0.416 61.685 62.100 0.000 0.000 1.019 131 T CB 1.260 70.150 68.868 0.038 0.000 0.923 131 T HN 0.192 nan 8.240 nan 0.000 0.468 132 V N 3.821 123.797 119.914 0.105 0.000 2.409 132 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 132 V C 0.022 176.166 176.094 0.083 0.000 1.020 132 V CA -0.749 61.605 62.300 0.090 0.000 0.848 132 V CB 1.508 33.366 31.823 0.058 0.000 0.990 132 V HN 0.863 nan 8.190 nan 0.000 0.430 133 E N 5.127 125.336 120.200 0.015 0.000 2.199 133 E HA 0.527 4.877 4.350 -0.000 0.000 0.265 133 E C -1.472 175.046 176.600 -0.136 0.000 0.882 133 E CA -0.725 55.556 56.400 -0.198 0.000 0.759 133 E CB 1.420 30.950 29.700 -0.284 0.000 1.148 133 E HN 0.502 nan 8.360 nan 0.000 0.412 134 I N 5.531 126.021 120.570 -0.133 0.000 2.354 134 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 134 I C -0.327 175.720 176.117 -0.117 0.000 0.989 134 I CA -0.805 60.456 61.300 -0.065 0.000 1.188 134 I CB 0.917 38.921 38.000 0.005 0.000 1.342 134 I HN 0.609 nan 8.210 nan 0.000 0.457 135 L N 5.518 126.682 121.223 -0.099 0.000 2.410 135 L HA 0.919 5.259 4.340 -0.000 0.000 0.270 135 L C -0.110 176.710 176.870 -0.083 0.000 0.983 135 L CA 0.216 54.994 54.840 -0.103 0.000 0.822 135 L CB 1.861 43.857 42.059 -0.104 0.000 1.285 135 L HN 0.861 nan 8.230 nan 0.000 0.409 136 G N 3.614 112.355 108.800 -0.099 0.000 2.398 136 G HA2 0.140 4.100 3.960 -0.000 0.000 0.251 136 G HA3 0.140 4.100 3.960 -0.000 0.000 0.251 136 G C -1.783 173.010 174.900 -0.178 0.000 1.277 136 G CA -0.048 44.980 45.100 -0.119 0.000 0.927 136 G HN 0.768 nan 8.290 nan 0.000 0.477 137 E N 0.000 120.079 120.200 -0.202 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.232 56.400 -0.279 0.000 0.976 137 E CB 0.000 29.466 29.700 -0.390 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440