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 1g2r_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKIPLRKSVV SNEVIDKRDL LRIVKNKEGQ VFIDPTGKAN GRGAYIKLDN DATA SEQUENCE AEALEAKKKK VFNRSFSMEV EESFYDELIA YVDHKVKRRE LGLE 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.299 176.300 -0.001 0.000 0.893 4 R CA 0.000 56.101 56.100 0.001 0.000 0.921 4 R CB 0.000 30.302 30.300 0.003 0.000 0.687 5 K N 1.334 121.732 120.400 -0.003 0.000 3.451 5 K HA -0.185 4.252 4.320 0.194 0.000 0.273 5 K C -0.590 176.004 176.600 -0.009 0.000 0.944 5 K CA 0.502 56.785 56.287 -0.005 0.000 0.734 5 K CB -1.180 31.318 32.500 -0.005 0.000 1.437 5 K HN 0.167 nan 8.250 nan 0.000 0.454 6 I N 1.823 122.387 120.570 -0.010 0.000 2.587 6 I HA 0.039 4.326 4.170 0.194 0.000 0.284 6 I C -1.728 174.373 176.117 -0.026 0.000 1.134 6 I CA -1.724 59.567 61.300 -0.016 0.000 1.410 6 I CB 0.473 38.465 38.000 -0.013 0.000 1.392 6 I HN 0.075 nan 8.210 nan 0.000 0.545 7 P HA 0.117 nan 4.420 nan 0.000 0.265 7 P C -1.104 176.154 177.300 -0.070 0.000 1.193 7 P CA 0.054 63.125 63.100 -0.047 0.000 0.765 7 P CB 0.281 31.950 31.700 -0.052 0.000 0.823 8 L N 4.197 125.380 121.223 -0.066 0.000 2.275 8 L HA 0.401 4.858 4.340 0.194 0.000 0.288 8 L C 0.938 177.745 176.870 -0.106 0.000 1.046 8 L CA -0.880 53.914 54.840 -0.078 0.000 0.805 8 L CB 0.804 42.836 42.059 -0.045 0.000 1.193 8 L HN 0.278 nan 8.230 nan 0.000 0.426 9 R N 2.467 122.866 120.500 -0.169 0.000 2.553 9 R HA 0.490 4.946 4.340 0.194 0.000 0.263 9 R C -0.467 175.780 176.300 -0.088 0.000 1.066 9 R CA -0.949 55.028 56.100 -0.205 0.000 1.135 9 R CB 0.740 30.714 30.300 -0.543 0.000 1.148 9 R HN 0.316 nan 8.270 nan 0.000 0.558 10 K N 0.584 120.964 120.400 -0.034 0.000 2.156 10 K HA 0.202 4.639 4.320 0.194 0.000 0.271 10 K C -0.011 176.632 176.600 0.072 0.000 0.995 10 K CA -0.397 55.901 56.287 0.018 0.000 0.890 10 K CB 1.831 34.344 32.500 0.022 0.000 1.073 10 K HN 0.514 nan 8.250 nan 0.000 0.454 11 S N 1.423 117.161 115.700 0.064 0.000 2.531 11 S HA 0.023 4.610 4.470 0.194 0.000 0.279 11 S C 1.144 175.774 174.600 0.049 0.000 1.305 11 S CA -0.474 57.776 58.200 0.083 0.000 1.058 11 S CB 0.680 63.915 63.200 0.058 0.000 0.899 11 S HN 0.400 nan 8.310 nan 0.000 0.493 12 V N 5.915 125.856 119.914 0.045 0.000 3.041 12 V HA -0.008 4.229 4.120 0.194 0.000 0.260 12 V C 1.606 177.648 176.094 -0.086 0.000 1.105 12 V CA 1.610 63.891 62.300 -0.032 0.000 1.125 12 V CB -0.126 31.651 31.823 -0.076 0.000 0.730 12 V HN 0.826 nan 8.190 nan 0.000 0.479 13 V N 0.475 120.350 119.914 -0.066 0.000 2.331 13 V HA -0.058 4.178 4.120 0.194 0.000 0.242 13 V C 2.449 178.517 176.094 -0.043 0.000 1.034 13 V CA 2.046 64.300 62.300 -0.076 0.000 1.027 13 V CB 0.142 31.934 31.823 -0.053 0.000 0.667 13 V HN 0.752 nan 8.190 nan 0.000 0.457 14 S N -1.686 114.004 115.700 -0.016 0.000 2.511 14 S HA 0.058 4.644 4.470 0.194 0.000 0.214 14 S C 0.860 175.455 174.600 -0.008 0.000 0.997 14 S CA 0.291 58.485 58.200 -0.010 0.000 0.908 14 S CB -0.032 63.168 63.200 0.001 0.000 0.803 14 S HN 0.565 nan 8.310 nan 0.000 0.504 15 N N 1.329 120.027 118.700 -0.004 0.000 2.741 15 N HA -0.143 4.714 4.740 0.194 0.000 0.251 15 N C -0.697 174.816 175.510 0.004 0.000 1.112 15 N CA 1.189 54.239 53.050 -0.000 0.000 0.750 15 N CB -1.518 36.965 38.487 -0.007 0.000 1.119 15 N HN 0.717 nan 8.380 nan 0.000 0.561 16 E N -0.006 120.198 120.200 0.007 0.000 2.227 16 E HA 0.457 4.923 4.350 0.194 0.000 0.268 16 E C 0.137 176.742 176.600 0.008 0.000 0.990 16 E CA -0.861 55.543 56.400 0.007 0.000 0.856 16 E CB 1.772 31.476 29.700 0.007 0.000 1.159 16 E HN -0.112 nan 8.360 nan 0.000 0.401 17 V N 2.880 122.795 119.914 0.002 0.000 2.637 17 V HA 0.056 4.292 4.120 0.194 0.000 0.296 17 V C 0.280 176.374 176.094 0.000 0.000 1.046 17 V CA 0.268 62.565 62.300 -0.005 0.000 1.066 17 V CB 0.166 31.983 31.823 -0.009 0.000 0.968 17 V HN 0.463 nan 8.190 nan 0.000 0.483 18 I N 3.976 124.544 120.570 -0.004 0.000 2.331 18 I HA 0.280 4.566 4.170 0.194 0.000 0.292 18 I C 0.095 176.210 176.117 -0.002 0.000 0.998 18 I CA -0.657 60.648 61.300 0.007 0.000 1.267 18 I CB 1.078 39.090 38.000 0.020 0.000 1.386 18 I HN 0.526 nan 8.210 nan 0.000 0.476 19 D N 5.398 125.803 120.400 0.007 0.000 2.449 19 D HA -0.048 4.709 4.640 0.194 0.000 0.236 19 D C 1.139 177.442 176.300 0.006 0.000 1.149 19 D CA 0.163 54.166 54.000 0.005 0.000 0.878 19 D CB 0.929 41.734 40.800 0.010 0.000 1.198 19 D HN 0.481 nan 8.370 nan 0.000 0.446 20 K N 2.169 122.569 120.400 0.000 0.000 2.074 20 K HA -0.209 4.227 4.320 0.194 0.000 0.209 20 K C 1.424 178.036 176.600 0.020 0.000 1.048 20 K CA 1.229 57.518 56.287 0.003 0.000 0.926 20 K CB 0.155 32.655 32.500 -0.000 0.000 0.713 20 K HN 0.275 nan 8.250 nan 0.000 0.444 21 R N 0.116 120.628 120.500 0.020 0.000 2.280 21 R HA -0.048 4.409 4.340 0.194 0.000 0.207 21 R C 0.583 176.907 176.300 0.040 0.000 1.043 21 R CA 0.855 56.972 56.100 0.028 0.000 1.006 21 R CB 0.115 30.427 30.300 0.020 0.000 0.885 21 R HN 0.296 nan 8.270 nan 0.000 0.467 22 D N 0.202 120.628 120.400 0.043 0.000 2.349 22 D HA 0.010 4.767 4.640 0.194 0.000 0.214 22 D C 0.075 176.426 176.300 0.086 0.000 1.063 22 D CA -0.054 53.982 54.000 0.059 0.000 0.847 22 D CB 0.192 41.021 40.800 0.048 0.000 0.933 22 D HN -0.014 nan 8.370 nan 0.000 0.513 23 L N 1.494 122.768 121.223 0.085 0.000 2.410 23 L HA 0.237 4.693 4.340 0.194 0.000 0.273 23 L C -0.745 176.233 176.870 0.181 0.000 1.152 23 L CA -0.139 54.775 54.840 0.123 0.000 0.855 23 L CB 0.549 42.654 42.059 0.078 0.000 1.129 23 L HN -0.167 nan 8.230 nan 0.000 0.463 24 L N 5.727 127.092 121.223 0.236 0.000 2.409 24 L HA 0.542 4.998 4.340 0.194 0.000 0.272 24 L C -0.665 176.329 176.870 0.206 0.000 0.980 24 L CA -0.356 54.610 54.840 0.210 0.000 0.826 24 L CB 1.478 43.652 42.059 0.191 0.000 1.268 24 L HN 0.700 nan 8.230 nan 0.000 0.407 25 R N 4.229 124.783 120.500 0.089 0.000 2.346 25 R HA 0.705 5.161 4.340 0.194 0.000 0.311 25 R C -1.319 174.837 176.300 -0.240 0.000 0.983 25 R CA -0.609 55.380 56.100 -0.186 0.000 0.880 25 R CB 0.920 31.137 30.300 -0.139 0.000 1.100 25 R HN 0.647 nan 8.270 nan 0.000 0.453 26 I N 4.312 124.680 120.570 -0.337 0.000 2.404 26 I HA 0.292 4.579 4.170 0.194 0.000 0.293 26 I C -0.600 175.239 176.117 -0.463 0.000 0.992 26 I CA -0.563 60.488 61.300 -0.416 0.000 1.149 26 I CB 2.051 39.692 38.000 -0.599 0.000 1.315 26 I HN 0.260 nan 8.210 nan 0.000 0.446 27 V N 5.923 125.375 119.914 -0.770 0.000 2.628 27 V HA 0.513 4.749 4.120 0.194 0.000 0.306 27 V C -0.179 175.236 176.094 -1.131 0.000 1.045 27 V CA -0.941 60.825 62.300 -0.890 0.000 0.905 27 V CB 2.064 33.264 31.823 -1.039 0.000 0.997 27 V HN 0.611 nan 8.190 nan 0.000 0.436 28 K N 3.910 123.624 120.400 -1.143 0.000 2.358 28 K HA 0.419 4.856 4.320 0.194 0.000 0.260 28 K C -0.552 175.708 176.600 -0.567 0.000 0.956 28 K CA -0.470 55.182 56.287 -1.059 0.000 0.834 28 K CB 1.392 32.853 32.500 -1.733 0.000 1.102 28 K HN 0.921 nan 8.250 nan 0.000 0.431 29 N N 2.866 121.387 118.700 -0.299 0.000 2.448 29 N HA 0.135 4.991 4.740 0.194 0.000 0.274 29 N C 0.423 175.849 175.510 -0.140 0.000 1.239 29 N CA -0.379 52.589 53.050 -0.137 0.000 0.982 29 N CB 0.511 39.004 38.487 0.009 0.000 1.199 29 N HN 0.338 nan 8.380 nan 0.000 0.576 30 K N -0.492 119.856 120.400 -0.086 0.000 2.365 30 K HA -0.014 4.422 4.320 0.194 0.000 0.199 30 K C 0.309 176.872 176.600 -0.060 0.000 1.045 30 K CA 0.756 57.001 56.287 -0.071 0.000 0.962 30 K CB -0.020 32.451 32.500 -0.048 0.000 0.759 30 K HN 0.592 nan 8.250 nan 0.000 0.469 31 E N -0.151 120.014 120.200 -0.058 0.000 2.489 31 E HA 0.035 4.501 4.350 0.194 0.000 0.193 31 E C 1.022 177.587 176.600 -0.058 0.000 1.057 31 E CA 0.378 56.748 56.400 -0.049 0.000 0.866 31 E CB 0.047 29.721 29.700 -0.043 0.000 0.916 31 E HN 0.416 nan 8.360 nan 0.000 0.500 32 G N 1.652 110.401 108.800 -0.085 0.000 2.136 32 G HA2 -0.313 3.764 3.960 0.194 0.000 0.242 32 G HA3 -0.313 3.764 3.960 0.194 0.000 0.242 32 G C 0.051 174.883 174.900 -0.114 0.000 0.989 32 G CA 0.114 45.155 45.100 -0.098 0.000 0.682 32 G HN 0.330 nan 8.290 nan 0.000 0.522 33 Q N -0.519 119.218 119.800 -0.104 0.000 2.235 33 Q HA 0.611 5.068 4.340 0.194 0.000 0.250 33 Q C -0.205 175.699 176.000 -0.161 0.000 0.909 33 Q CA -0.548 55.209 55.803 -0.077 0.000 0.910 33 Q CB 2.461 31.199 28.738 0.001 0.000 1.223 33 Q HN 0.184 nan 8.270 nan 0.000 0.432 34 V N 4.155 123.911 119.914 -0.263 0.000 2.540 34 V HA 0.638 4.874 4.120 0.194 0.000 0.302 34 V C -0.788 174.984 176.094 -0.536 0.000 1.035 34 V CA -0.671 61.251 62.300 -0.629 0.000 0.873 34 V CB 0.672 31.953 31.823 -0.902 0.000 0.992 34 V HN 0.697 nan 8.190 nan 0.000 0.428 35 F N 2.635 122.259 119.950 -0.544 0.000 2.686 35 F HA 0.763 5.433 4.527 0.238 0.000 0.311 35 F C -0.931 174.787 175.800 -0.137 0.000 1.128 35 F CA -1.451 56.422 58.000 -0.210 0.000 0.946 35 F CB 1.195 40.112 39.000 -0.139 0.000 1.336 35 F HN 0.259 nan 8.300 nan 0.000 0.457 36 I N 1.603 122.261 120.570 0.147 0.000 2.474 36 I HA 0.203 4.490 4.170 0.194 0.000 0.287 36 I C -0.707 175.420 176.117 0.018 0.000 1.048 36 I CA 0.138 61.399 61.300 -0.065 0.000 1.383 36 I CB 0.838 38.668 38.000 -0.283 0.000 1.412 36 I HN 0.575 nan 8.210 nan 0.000 0.531 37 D N 8.417 128.780 120.400 -0.061 0.000 2.434 37 D HA 0.296 5.052 4.640 0.194 0.000 0.275 37 D C -1.801 174.522 176.300 0.038 0.000 1.172 37 D CA -2.158 51.869 54.000 0.046 0.000 0.916 37 D CB 1.156 41.947 40.800 -0.015 0.000 1.041 37 D HN 0.121 nan 8.370 nan 0.000 0.501 38 P HA -0.094 nan 4.420 nan 0.000 0.219 38 P C 1.130 178.492 177.300 0.104 0.000 1.146 38 P CA 1.153 64.317 63.100 0.106 0.000 0.808 38 P CB 0.130 31.926 31.700 0.160 0.000 0.779 39 T N -5.883 108.724 114.554 0.090 0.000 3.065 39 T HA 0.308 4.774 4.350 0.194 0.000 0.252 39 T C 1.640 176.390 174.700 0.083 0.000 1.099 39 T CA 0.514 62.662 62.100 0.081 0.000 1.063 39 T CB -0.821 68.087 68.868 0.067 0.000 0.948 39 T HN 0.212 nan 8.240 nan 0.000 0.506 40 G N 2.756 111.609 108.800 0.089 0.000 2.155 40 G HA2 -0.356 3.721 3.960 0.194 0.000 0.257 40 G HA3 -0.356 3.721 3.960 0.194 0.000 0.257 40 G C 0.643 175.594 174.900 0.084 0.000 0.983 40 G CA 0.662 45.824 45.100 0.103 0.000 0.676 40 G HN 0.817 nan 8.290 nan 0.000 0.528 41 K N -0.375 120.067 120.400 0.070 0.000 2.358 41 K HA 0.736 5.173 4.320 0.194 0.000 0.197 41 K C 1.079 177.713 176.600 0.056 0.000 1.025 41 K CA 0.479 56.800 56.287 0.057 0.000 1.104 41 K CB 0.661 33.190 32.500 0.048 0.000 0.855 41 K HN 0.822 nan 8.250 nan 0.000 0.531 42 A N 1.730 124.592 122.820 0.070 0.000 2.351 42 A HA 0.252 4.688 4.320 0.194 0.000 0.257 42 A C -0.535 177.078 177.584 0.048 0.000 1.087 42 A CA -0.749 51.342 52.037 0.089 0.000 0.798 42 A CB 0.188 19.304 19.000 0.192 0.000 1.033 42 A HN 0.364 nan 8.150 nan 0.000 0.488 43 N N 0.189 118.919 118.700 0.049 0.000 2.515 43 N HA 0.588 5.444 4.740 0.194 0.000 0.279 43 N C 0.310 175.818 175.510 -0.003 0.000 1.164 43 N CA 0.902 53.962 53.050 0.018 0.000 0.982 43 N CB 1.502 39.998 38.487 0.014 0.000 1.170 43 N HN 1.251 nan 8.380 nan 0.000 0.474 44 G N 0.242 109.014 108.800 -0.047 0.000 2.331 44 G HA2 -0.104 3.972 3.960 0.194 0.000 0.402 44 G HA3 -0.104 3.972 3.960 0.194 0.000 0.402 44 G C -1.426 173.391 174.900 -0.138 0.000 1.275 44 G CA -0.903 44.128 45.100 -0.115 0.000 1.003 44 G HN 0.377 nan 8.290 nan 0.000 0.500 45 R N 0.164 120.538 120.500 -0.211 0.000 2.254 45 R HA 0.626 5.082 4.340 0.194 0.000 0.318 45 R C 0.750 176.967 176.300 -0.138 0.000 1.031 45 R CA -0.004 56.018 56.100 -0.131 0.000 0.905 45 R CB 0.688 30.932 30.300 -0.092 0.000 1.050 45 R HN 1.110 nan 8.270 nan 0.000 0.456 46 G N 0.329 109.100 108.800 -0.048 0.000 2.389 46 G HA2 0.652 4.729 3.960 0.194 0.000 0.328 46 G HA3 0.652 4.729 3.960 0.194 0.000 0.328 46 G C -1.127 173.734 174.900 -0.064 0.000 1.133 46 G CA -0.359 44.651 45.100 -0.151 0.000 0.891 46 G HN 0.614 nan 8.290 nan 0.000 0.485 47 A N 1.003 123.705 122.820 -0.197 0.000 2.422 47 A HA 0.763 5.200 4.320 0.194 0.000 0.302 47 A C -1.704 175.725 177.584 -0.259 0.000 1.041 47 A CA -0.636 51.345 52.037 -0.094 0.000 0.708 47 A CB 1.222 20.245 19.000 0.038 0.000 1.257 47 A HN 0.634 nan 8.150 nan 0.000 0.414 48 Y N 1.131 121.516 120.300 0.143 0.000 2.468 48 Y HA 0.709 5.418 4.550 0.264 0.000 0.342 48 Y C 0.423 176.406 175.900 0.139 0.000 1.021 48 Y CA -0.586 57.589 58.100 0.124 0.000 1.079 48 Y CB 1.907 40.412 38.460 0.075 0.000 1.226 48 Y HN 0.789 nan 8.280 nan 0.000 0.460 49 I N -1.513 119.232 120.570 0.292 0.000 3.074 49 I HA 0.646 4.933 4.170 0.194 0.000 0.310 49 I C -1.248 174.978 176.117 0.183 0.000 1.153 49 I CA -1.526 59.902 61.300 0.213 0.000 0.993 49 I CB 2.283 40.410 38.000 0.211 0.000 1.237 49 I HN 0.362 nan 8.210 nan 0.000 0.443 50 K N 2.245 122.722 120.400 0.130 0.000 2.237 50 K HA 0.377 4.813 4.320 0.194 0.000 0.270 50 K C -0.627 176.045 176.600 0.120 0.000 1.015 50 K CA -0.456 55.895 56.287 0.108 0.000 0.949 50 K CB 1.101 33.645 32.500 0.073 0.000 0.976 50 K HN 0.507 nan 8.250 nan 0.000 0.472 51 L N 3.370 124.661 121.223 0.113 0.000 2.382 51 L HA 0.042 4.499 4.340 0.194 0.000 0.259 51 L C -0.088 176.829 176.870 0.078 0.000 1.291 51 L CA 0.306 55.215 54.840 0.115 0.000 1.176 51 L CB -0.406 41.717 42.059 0.106 0.000 1.373 51 L HN 0.595 nan 8.230 nan 0.000 0.426 52 D N 0.771 121.218 120.400 0.079 0.000 2.977 52 D HA 0.056 4.812 4.640 0.194 0.000 0.220 52 D C 0.196 176.530 176.300 0.057 0.000 1.267 52 D CA -0.523 53.510 54.000 0.055 0.000 0.884 52 D CB 1.366 42.196 40.800 0.050 0.000 1.667 52 D HN 0.132 nan 8.370 nan 0.000 0.536 53 N N 1.965 120.690 118.700 0.042 0.000 2.166 53 N HA -0.133 4.724 4.740 0.194 0.000 0.186 53 N C 1.632 177.164 175.510 0.037 0.000 1.019 53 N CA 1.364 54.438 53.050 0.041 0.000 0.856 53 N CB -0.103 38.401 38.487 0.028 0.000 0.993 53 N HN 0.568 nan 8.380 nan 0.000 0.426 54 A N 1.636 124.473 122.820 0.028 0.000 1.902 54 A HA -0.139 4.298 4.320 0.194 0.000 0.217 54 A C 2.099 179.697 177.584 0.024 0.000 1.181 54 A CA 1.231 53.281 52.037 0.021 0.000 0.623 54 A CB -0.376 18.632 19.000 0.013 0.000 0.818 54 A HN 0.288 nan 8.150 nan 0.000 0.443 55 E N -0.314 119.908 120.200 0.036 0.000 2.106 55 E HA -0.095 4.372 4.350 0.194 0.000 0.192 55 E C 2.347 178.984 176.600 0.062 0.000 0.984 55 E CA 0.877 57.301 56.400 0.041 0.000 0.806 55 E CB -0.276 29.457 29.700 0.056 0.000 0.750 55 E HN 0.609 nan 8.360 nan 0.000 0.458 56 A N 1.529 124.400 122.820 0.085 0.000 1.902 56 A HA -0.169 4.267 4.320 0.194 0.000 0.217 56 A C 2.192 179.830 177.584 0.090 0.000 1.181 56 A CA 1.034 53.140 52.037 0.116 0.000 0.623 56 A CB -0.516 18.553 19.000 0.115 0.000 0.818 56 A HN 0.216 nan 8.150 nan 0.000 0.443 57 L N -0.063 121.191 121.223 0.051 0.000 2.017 57 L HA -0.128 4.329 4.340 0.194 0.000 0.208 57 L C 2.222 179.089 176.870 -0.005 0.000 1.073 57 L CA 2.801 57.656 54.840 0.025 0.000 0.745 57 L CB -0.694 41.374 42.059 0.014 0.000 0.894 57 L HN 0.476 nan 8.230 nan 0.000 0.432 58 E N -0.230 119.963 120.200 -0.010 0.000 2.110 58 E HA -0.153 4.313 4.350 0.194 0.000 0.193 58 E C 2.109 178.663 176.600 -0.077 0.000 0.988 58 E CA 1.318 57.692 56.400 -0.044 0.000 0.804 58 E CB -0.318 29.360 29.700 -0.037 0.000 0.745 58 E HN 0.561 nan 8.360 nan 0.000 0.458 59 A N 0.990 123.784 122.820 -0.044 0.000 1.908 59 A HA -0.275 4.162 4.320 0.194 0.000 0.218 59 A C 2.186 179.691 177.584 -0.130 0.000 1.181 59 A CA 2.049 54.043 52.037 -0.071 0.000 0.627 59 A CB -0.611 18.439 19.000 0.083 0.000 0.818 59 A HN 0.274 nan 8.150 nan 0.000 0.445 60 K N -0.248 120.085 120.400 -0.112 0.000 2.062 60 K HA -0.108 4.328 4.320 0.194 0.000 0.205 60 K C 1.983 178.360 176.600 -0.371 0.000 1.051 60 K CA 1.461 57.495 56.287 -0.421 0.000 0.941 60 K CB -0.163 32.267 32.500 -0.117 0.000 0.719 60 K HN 0.438 nan 8.250 nan 0.000 0.440 61 K N 0.187 120.472 120.400 -0.192 0.000 2.097 61 K HA -0.085 4.352 4.320 0.194 0.000 0.206 61 K C 1.548 178.051 176.600 -0.162 0.000 1.049 61 K CA 1.118 57.316 56.287 -0.147 0.000 0.933 61 K CB 0.141 32.588 32.500 -0.089 0.000 0.717 61 K HN -0.009 nan 8.250 nan 0.000 0.442 62 K N 0.713 121.004 120.400 -0.182 0.000 2.374 62 K HA 0.095 4.531 4.320 0.194 0.000 0.196 62 K C -0.298 176.187 176.600 -0.192 0.000 1.023 62 K CA 0.109 56.300 56.287 -0.160 0.000 1.103 62 K CB 0.563 32.983 32.500 -0.133 0.000 0.848 62 K HN 0.064 nan 8.250 nan 0.000 0.528 63 K N 0.972 121.183 120.400 -0.315 0.000 3.278 63 K HA -0.142 4.294 4.320 0.194 0.000 0.270 63 K C 1.035 177.582 176.600 -0.089 0.000 0.955 63 K CA 0.507 56.611 56.287 -0.305 0.000 0.723 63 K CB -2.019 30.387 32.500 -0.156 0.000 1.382 63 K HN 0.135 nan 8.250 nan 0.000 0.461 64 V N -3.170 116.623 119.914 -0.201 0.000 2.490 64 V HA -0.222 4.015 4.120 0.194 0.000 0.250 64 V C 1.698 177.568 176.094 -0.373 0.000 1.061 64 V CA 1.478 63.581 62.300 -0.330 0.000 1.064 64 V CB -0.554 30.978 31.823 -0.485 0.000 0.670 64 V HN 0.334 nan 8.190 nan 0.000 0.461 65 F N 1.556 121.533 119.950 0.045 0.000 2.558 65 F HA 0.166 4.691 4.527 -0.003 0.000 0.298 65 F C 2.136 177.834 175.800 -0.170 0.000 1.119 65 F CA 0.869 58.695 58.000 -0.291 0.000 1.451 65 F CB -1.104 37.726 39.000 -0.284 0.000 1.091 65 F HN 0.207 nan 8.300 nan 0.000 0.563 66 N N 0.730 119.540 118.700 0.184 0.000 2.120 66 N HA -0.134 4.722 4.740 0.194 0.000 0.188 66 N C 1.860 177.415 175.510 0.076 0.000 1.024 66 N CA 1.185 54.333 53.050 0.163 0.000 0.852 66 N CB -0.342 38.237 38.487 0.155 0.000 1.003 66 N HN 0.256 nan 8.380 nan 0.000 0.424 67 R N 0.261 120.764 120.500 0.006 0.000 2.070 67 R HA 0.049 4.505 4.340 0.194 0.000 0.233 67 R C 2.202 178.476 176.300 -0.043 0.000 1.137 67 R CA 1.462 57.548 56.100 -0.024 0.000 0.945 67 R CB -0.617 29.648 30.300 -0.059 0.000 0.845 67 R HN 0.135 nan 8.270 nan 0.000 0.430 68 S N 0.613 116.225 115.700 -0.147 0.000 2.370 68 S HA -0.079 4.508 4.470 0.194 0.000 0.226 68 S C 1.287 175.883 174.600 -0.006 0.000 1.033 68 S CA 1.234 59.316 58.200 -0.196 0.000 1.011 68 S CB -0.111 62.783 63.200 -0.509 0.000 0.852 68 S HN 0.189 nan 8.310 nan 0.000 0.457 69 F N 1.136 121.116 119.950 0.050 0.000 2.695 69 F HA 0.370 4.992 4.527 0.158 0.000 0.303 69 F C 1.168 176.971 175.800 0.005 0.000 1.091 69 F CA -1.059 56.946 58.000 0.008 0.000 1.300 69 F CB -0.970 38.018 39.000 -0.019 0.000 1.071 69 F HN -0.103 nan 8.300 nan 0.000 0.578 70 S N 1.539 117.346 115.700 0.177 0.000 3.631 70 S HA -0.205 4.381 4.470 0.194 0.000 0.366 70 S C -0.052 174.608 174.600 0.100 0.000 0.993 70 S CA 1.047 59.311 58.200 0.106 0.000 1.167 70 S CB -1.887 61.360 63.200 0.078 0.000 0.909 70 S HN 0.637 nan 8.310 nan 0.000 0.478 71 M N -1.923 117.752 119.600 0.124 0.000 2.682 71 M HA 0.543 5.139 4.480 0.194 0.000 0.272 71 M C -0.896 175.474 176.300 0.118 0.000 1.232 71 M CA -0.886 54.474 55.300 0.100 0.000 0.849 71 M CB 1.565 34.214 32.600 0.081 0.000 1.695 71 M HN 0.001 nan 8.290 nan 0.000 0.481 72 E N 1.854 122.114 120.200 0.099 0.000 1.941 72 E HA 0.422 4.889 4.350 0.194 0.000 0.275 72 E C -1.240 175.443 176.600 0.139 0.000 1.113 72 E CA -0.510 55.962 56.400 0.120 0.000 0.878 72 E CB 0.841 30.595 29.700 0.090 0.000 1.070 72 E HN 0.531 nan 8.360 nan 0.000 0.399 73 V N 4.849 124.884 119.914 0.201 0.000 2.637 73 V HA -0.022 4.215 4.120 0.194 0.000 0.296 73 V C 0.650 176.884 176.094 0.234 0.000 1.046 73 V CA -0.186 62.217 62.300 0.172 0.000 1.066 73 V CB 1.033 32.949 31.823 0.155 0.000 0.968 73 V HN 0.674 nan 8.190 nan 0.000 0.483 74 E N 3.765 124.063 120.200 0.163 0.000 2.413 74 E HA 0.018 4.485 4.350 0.194 0.000 0.263 74 E C 0.899 177.673 176.600 0.291 0.000 1.015 74 E CA -0.222 56.292 56.400 0.189 0.000 0.916 74 E CB 0.754 30.537 29.700 0.138 0.000 0.947 74 E HN 0.538 nan 8.360 nan 0.000 0.440 75 E N 1.452 121.815 120.200 0.273 0.000 2.118 75 E HA -0.178 4.289 4.350 0.194 0.000 0.195 75 E C 1.943 178.687 176.600 0.239 0.000 0.992 75 E CA 1.469 58.050 56.400 0.302 0.000 0.804 75 E CB -0.292 29.513 29.700 0.176 0.000 0.741 75 E HN 0.597 nan 8.360 nan 0.000 0.458 76 S N 0.515 116.314 115.700 0.165 0.000 2.387 76 S HA -0.204 4.383 4.470 0.194 0.000 0.230 76 S C 2.018 176.677 174.600 0.098 0.000 1.035 76 S CA 1.148 59.417 58.200 0.115 0.000 1.014 76 S CB -0.684 62.573 63.200 0.095 0.000 0.836 76 S HN 0.275 nan 8.310 nan 0.000 0.466 77 F N 1.757 121.713 119.950 0.010 0.000 2.102 77 F HA 0.002 4.590 4.527 0.103 0.000 0.298 77 F C 2.053 177.812 175.800 -0.068 0.000 1.105 77 F CA 0.983 58.934 58.000 -0.082 0.000 1.239 77 F CB -0.721 38.156 39.000 -0.206 0.000 0.991 77 F HN 0.116 nan 8.300 nan 0.000 0.474 78 Y N 0.915 121.216 120.300 0.001 0.000 2.165 78 Y HA -0.251 4.415 4.550 0.193 0.000 0.286 78 Y C 2.421 178.251 175.900 -0.117 0.000 1.155 78 Y CA 1.828 59.904 58.100 -0.040 0.000 1.164 78 Y CB -0.943 37.581 38.460 0.108 0.000 0.978 78 Y HN 0.096 nan 8.280 nan 0.000 0.513 79 D N -0.372 120.073 120.400 0.075 0.000 2.144 79 D HA -0.163 4.594 4.640 0.194 0.000 0.200 79 D C 2.053 178.328 176.300 -0.042 0.000 0.978 79 D CA 1.141 55.159 54.000 0.030 0.000 0.833 79 D CB -0.304 40.524 40.800 0.047 0.000 0.961 79 D HN 0.503 nan 8.370 nan 0.000 0.470 80 E N 0.287 120.405 120.200 -0.136 0.000 2.051 80 E HA -0.180 4.287 4.350 0.194 0.000 0.192 80 E C 2.104 178.596 176.600 -0.180 0.000 0.991 80 E CA 0.556 56.862 56.400 -0.157 0.000 0.799 80 E CB -0.062 29.517 29.700 -0.200 0.000 0.748 80 E HN 0.089 nan 8.360 nan 0.000 0.449 81 L N 1.119 122.104 121.223 -0.396 0.000 2.083 81 L HA -0.125 4.331 4.340 0.194 0.000 0.209 81 L C 2.163 179.039 176.870 0.010 0.000 1.083 81 L CA 1.436 56.132 54.840 -0.241 0.000 0.752 81 L CB -0.343 41.494 42.059 -0.371 0.000 0.899 81 L HN 0.240 nan 8.230 nan 0.000 0.433 82 I N -0.482 120.098 120.570 0.016 0.000 2.163 82 I HA -0.322 3.965 4.170 0.194 0.000 0.243 82 I C 2.536 178.693 176.117 0.068 0.000 1.085 82 I CA 1.332 62.668 61.300 0.060 0.000 1.347 82 I CB -0.543 37.489 38.000 0.054 0.000 1.044 82 I HN 0.372 nan 8.210 nan 0.000 0.408 83 A N -0.273 122.580 122.820 0.055 0.000 1.930 83 A HA -0.259 4.177 4.320 0.194 0.000 0.217 83 A C 2.256 179.901 177.584 0.101 0.000 1.175 83 A CA 1.278 53.351 52.037 0.061 0.000 0.627 83 A CB -0.949 18.071 19.000 0.033 0.000 0.815 83 A HN 0.522 nan 8.150 nan 0.000 0.443 84 Y N 0.616 120.919 120.300 0.004 0.000 2.114 84 Y HA -0.209 4.471 4.550 0.217 0.000 0.284 84 Y C 2.335 178.281 175.900 0.077 0.000 1.143 84 Y CA 2.215 60.338 58.100 0.039 0.000 1.135 84 Y CB -0.345 38.118 38.460 0.006 0.000 0.980 84 Y HN 0.063 nan 8.280 nan 0.000 0.499 85 V N 0.636 120.675 119.914 0.208 0.000 2.343 85 V HA -0.297 3.940 4.120 0.194 0.000 0.247 85 V C 2.069 178.178 176.094 0.025 0.000 1.051 85 V CA 2.258 64.628 62.300 0.117 0.000 1.036 85 V CB -0.845 31.074 31.823 0.160 0.000 0.654 85 V HN 0.490 nan 8.190 nan 0.000 0.451 86 D N -0.729 119.698 120.400 0.045 0.000 2.104 86 D HA -0.269 4.488 4.640 0.194 0.000 0.194 86 D C 2.180 178.489 176.300 0.016 0.000 0.994 86 D CA 1.826 55.844 54.000 0.031 0.000 0.830 86 D CB -0.274 40.552 40.800 0.044 0.000 0.959 86 D HN 0.608 nan 8.370 nan 0.000 0.452 87 H N -0.095 118.923 119.070 -0.085 0.000 2.357 87 H HA -0.054 4.616 4.556 0.190 0.000 0.301 87 H C 1.757 176.999 175.328 -0.142 0.000 1.082 87 H CA 1.184 57.167 56.048 -0.109 0.000 1.342 87 H CB 0.276 29.959 29.762 -0.132 0.000 1.389 87 H HN 0.027 nan 8.280 nan 0.000 0.511 88 K N 0.506 120.750 120.400 -0.261 0.000 2.097 88 K HA -0.054 4.383 4.320 0.194 0.000 0.205 88 K C 2.331 178.820 176.600 -0.185 0.000 1.050 88 K CA 0.799 56.910 56.287 -0.294 0.000 0.938 88 K CB -0.283 32.033 32.500 -0.307 0.000 0.718 88 K HN 0.180 nan 8.250 nan 0.000 0.442 89 V N 1.872 121.717 119.914 -0.114 0.000 2.407 89 V HA -0.229 4.008 4.120 0.194 0.000 0.248 89 V C 2.535 178.578 176.094 -0.085 0.000 1.055 89 V CA 1.657 63.916 62.300 -0.068 0.000 1.049 89 V CB -0.390 31.416 31.823 -0.028 0.000 0.662 89 V HN 0.360 nan 8.190 nan 0.000 0.455 90 K N 0.128 120.462 120.400 -0.109 0.000 2.026 90 K HA -0.186 4.250 4.320 0.194 0.000 0.208 90 K C 2.400 178.918 176.600 -0.137 0.000 1.048 90 K CA 1.465 57.689 56.287 -0.105 0.000 0.929 90 K CB -0.122 32.321 32.500 -0.096 0.000 0.713 90 K HN 0.344 nan 8.250 nan 0.000 0.439 91 R N 0.162 120.527 120.500 -0.225 0.000 2.081 91 R HA -0.090 4.366 4.340 0.194 0.000 0.235 91 R C 2.497 178.726 176.300 -0.117 0.000 1.131 91 R CA 1.652 57.634 56.100 -0.198 0.000 0.960 91 R CB -0.190 29.939 30.300 -0.285 0.000 0.856 91 R HN 0.211 nan 8.270 nan 0.000 0.436 92 R N 0.303 120.741 120.500 -0.103 0.000 2.092 92 R HA -0.093 4.364 4.340 0.194 0.000 0.231 92 R C 1.965 178.238 176.300 -0.046 0.000 1.119 92 R CA 0.958 57.020 56.100 -0.062 0.000 0.970 92 R CB -0.056 30.215 30.300 -0.048 0.000 0.864 92 R HN 0.131 nan 8.270 nan 0.000 0.440 93 E N 0.793 120.964 120.200 -0.048 0.000 2.204 93 E HA -0.091 4.375 4.350 0.194 0.000 0.194 93 E C 1.751 178.332 176.600 -0.033 0.000 0.989 93 E CA 0.885 57.265 56.400 -0.034 0.000 0.824 93 E CB 0.000 29.682 29.700 -0.031 0.000 0.756 93 E HN 0.347 nan 8.360 nan 0.000 0.477 94 L N -0.481 120.717 121.223 -0.042 0.000 2.591 94 L HA 0.150 4.607 4.340 0.194 0.000 0.228 94 L C 1.088 177.939 176.870 -0.032 0.000 1.133 94 L CA 0.351 55.169 54.840 -0.036 0.000 0.880 94 L CB -0.220 41.813 42.059 -0.043 0.000 1.033 94 L HN 0.203 nan 8.230 nan 0.000 0.450 95 G N 0.353 109.133 108.800 -0.032 0.000 2.160 95 G HA2 -0.293 3.783 3.960 0.194 0.000 0.251 95 G HA3 -0.293 3.783 3.960 0.194 0.000 0.251 95 G C 0.739 175.622 174.900 -0.028 0.000 1.008 95 G CA 0.372 45.456 45.100 -0.026 0.000 0.724 95 G HN 0.376 nan 8.290 nan 0.000 0.514 96 L N -0.498 120.701 121.223 -0.040 0.000 2.341 96 L HA 0.302 4.758 4.340 0.194 0.000 0.214 96 L C 1.495 178.344 176.870 -0.034 0.000 1.115 96 L CA 1.416 56.233 54.840 -0.038 0.000 0.820 96 L CB -0.193 41.834 42.059 -0.052 0.000 0.944 96 L HN 0.776 nan 8.230 nan 0.000 0.452 97 E N 0.000 120.177 120.200 -0.038 0.000 2.725 97 E HA 0.000 4.467 4.350 0.194 0.000 0.291 97 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 97 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440