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 2iv1_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYQFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.667 125.241 120.570 0.008 0.000 2.815 2 I HA 0.166 4.339 4.170 0.005 0.000 0.291 2 I C -0.618 175.504 176.117 0.008 0.000 1.209 2 I CA 0.681 61.987 61.300 0.010 0.000 1.431 2 I CB 0.287 38.294 38.000 0.011 0.000 1.351 2 I HN 0.611 nan 8.210 nan 0.000 0.585 3 Q N 6.023 125.828 119.800 0.010 0.000 2.372 3 Q HA 0.483 4.825 4.340 0.005 0.000 0.273 3 Q C -1.135 174.870 176.000 0.007 0.000 1.078 3 Q CA -0.745 55.062 55.803 0.007 0.000 0.806 3 Q CB 2.136 30.878 28.738 0.007 0.000 1.332 3 Q HN 0.753 nan 8.270 nan 0.000 0.435 4 S N 0.910 116.613 115.700 0.005 0.000 2.570 4 S HA 0.660 5.132 4.470 0.005 0.000 0.286 4 S C -0.538 174.063 174.600 0.001 0.000 1.099 4 S CA -0.855 57.347 58.200 0.003 0.000 0.913 4 S CB 2.437 65.639 63.200 0.003 0.000 1.085 4 S HN 0.365 nan 8.310 nan 0.000 0.480 5 Q N 0.765 120.564 119.800 -0.001 0.000 2.215 5 Q HA 0.529 4.872 4.340 0.005 0.000 0.256 5 Q C 0.557 176.555 176.000 -0.004 0.000 0.972 5 Q CA -0.554 55.247 55.803 -0.003 0.000 0.889 5 Q CB 1.792 30.527 28.738 -0.005 0.000 1.281 5 Q HN 0.938 nan 8.270 nan 0.000 0.456 6 I N -2.476 118.092 120.570 -0.004 0.000 4.439 6 I HA 0.355 4.527 4.170 0.005 0.000 0.331 6 I C 0.073 176.187 176.117 -0.006 0.000 1.345 6 I CA -0.226 61.071 61.300 -0.005 0.000 1.193 6 I CB 0.726 38.724 38.000 -0.004 0.000 1.221 6 I HN 0.236 nan 8.210 nan 0.000 0.429 7 N N 2.342 121.038 118.700 -0.006 0.000 2.483 7 N HA 0.271 5.014 4.740 0.005 0.000 0.267 7 N C 0.961 176.466 175.510 -0.008 0.000 0.998 7 N CA -0.786 52.261 53.050 -0.006 0.000 0.918 7 N CB 1.373 39.857 38.487 -0.005 0.000 1.215 7 N HN 0.307 nan 8.380 nan 0.000 0.500 8 R N 2.790 123.285 120.500 -0.010 0.000 2.200 8 R HA -0.070 4.273 4.340 0.005 0.000 0.234 8 R C 0.247 176.541 176.300 -0.010 0.000 1.127 8 R CA 1.031 57.124 56.100 -0.012 0.000 0.989 8 R CB -0.290 30.001 30.300 -0.014 0.000 0.869 8 R HN 0.367 nan 8.270 nan 0.000 0.459 9 N N 1.144 119.840 118.700 -0.008 0.000 2.309 9 N HA -0.076 4.667 4.740 0.005 0.000 0.182 9 N C 1.674 177.181 175.510 -0.005 0.000 1.018 9 N CA 0.963 54.010 53.050 -0.006 0.000 0.876 9 N CB -0.082 38.402 38.487 -0.005 0.000 0.972 9 N HN 0.228 nan 8.380 nan 0.000 0.434 10 I N 1.294 121.861 120.570 -0.005 0.000 2.127 10 I HA -0.205 3.968 4.170 0.005 0.000 0.241 10 I C 2.172 178.286 176.117 -0.004 0.000 1.075 10 I CA 1.220 62.518 61.300 -0.004 0.000 1.334 10 I CB -0.777 37.221 38.000 -0.004 0.000 1.040 10 I HN 0.106 nan 8.210 nan 0.000 0.405 11 R N 0.422 120.918 120.500 -0.007 0.000 2.115 11 R HA 0.012 4.355 4.340 0.005 0.000 0.226 11 R C 2.289 178.584 176.300 -0.008 0.000 1.100 11 R CA 0.697 56.791 56.100 -0.009 0.000 0.980 11 R CB -0.508 29.782 30.300 -0.015 0.000 0.875 11 R HN 0.409 nan 8.270 nan 0.000 0.445 12 L N 0.523 121.741 121.223 -0.008 0.000 2.109 12 L HA -0.153 4.190 4.340 0.005 0.000 0.207 12 L C 1.698 178.568 176.870 0.000 0.000 1.086 12 L CA 1.109 55.946 54.840 -0.006 0.000 0.760 12 L CB -0.407 41.648 42.059 -0.007 0.000 0.910 12 L HN 0.033 nan 8.230 nan 0.000 0.437 13 D N 0.106 120.506 120.400 -0.000 0.000 2.144 13 D HA -0.171 4.472 4.640 0.005 0.000 0.199 13 D C 2.049 178.351 176.300 0.004 0.000 0.984 13 D CA 0.943 54.944 54.000 0.002 0.000 0.834 13 D CB -0.082 40.719 40.800 0.001 0.000 0.955 13 D HN 0.112 nan 8.370 nan 0.000 0.465 14 L N 1.098 122.323 121.223 0.003 0.000 2.046 14 L HA -0.095 4.248 4.340 0.005 0.000 0.208 14 L C 2.119 178.995 176.870 0.011 0.000 1.077 14 L CA 1.822 56.665 54.840 0.005 0.000 0.747 14 L CB -0.933 41.128 42.059 0.003 0.000 0.896 14 L HN -0.021 nan 8.230 nan 0.000 0.432 15 A N -0.630 122.196 122.820 0.011 0.000 1.917 15 A HA -0.264 4.058 4.320 0.005 0.000 0.219 15 A C 2.005 179.607 177.584 0.030 0.000 1.182 15 A CA 2.107 54.158 52.037 0.023 0.000 0.633 15 A CB -0.933 18.077 19.000 0.016 0.000 0.819 15 A HN 0.580 nan 8.150 nan 0.000 0.448 16 D N -0.099 120.313 120.400 0.020 0.000 2.144 16 D HA -0.029 4.614 4.640 0.005 0.000 0.200 16 D C 2.223 178.532 176.300 0.016 0.000 0.978 16 D CA 1.484 55.496 54.000 0.020 0.000 0.833 16 D CB -0.457 40.352 40.800 0.014 0.000 0.961 16 D HN 0.453 nan 8.370 nan 0.000 0.470 17 A N 0.782 123.609 122.820 0.012 0.000 1.898 17 A HA -0.100 4.223 4.320 0.005 0.000 0.216 17 A C 2.374 179.961 177.584 0.006 0.000 1.181 17 A CA 0.677 52.718 52.037 0.007 0.000 0.620 17 A CB -0.659 18.344 19.000 0.005 0.000 0.819 17 A HN 0.158 nan 8.150 nan 0.000 0.442 18 I N -0.216 120.362 120.570 0.013 0.000 2.163 18 I HA -0.284 3.888 4.170 0.005 0.000 0.243 18 I C 2.313 178.434 176.117 0.005 0.000 1.085 18 I CA 1.286 62.594 61.300 0.014 0.000 1.347 18 I CB -0.291 37.729 38.000 0.033 0.000 1.044 18 I HN 0.299 nan 8.210 nan 0.000 0.408 19 L N -0.386 120.849 121.223 0.021 0.000 2.141 19 L HA -0.196 4.147 4.340 0.005 0.000 0.209 19 L C 2.495 179.358 176.870 -0.012 0.000 1.094 19 L CA 0.607 55.454 54.840 0.012 0.000 0.763 19 L CB -0.445 41.646 42.059 0.053 0.000 0.908 19 L HN 0.287 nan 8.230 nan 0.000 0.437 20 L N -0.543 120.677 121.223 -0.005 0.000 1.994 20 L HA -0.204 4.139 4.340 0.005 0.000 0.208 20 L C 2.773 179.631 176.870 -0.021 0.000 1.071 20 L CA 2.008 56.842 54.840 -0.010 0.000 0.745 20 L CB -0.671 41.385 42.059 -0.004 0.000 0.892 20 L HN 0.161 nan 8.230 nan 0.000 0.431 21 S N -0.682 115.005 115.700 -0.021 0.000 2.359 21 S HA -0.312 4.161 4.470 0.005 0.000 0.224 21 S C 2.235 176.808 174.600 -0.045 0.000 1.035 21 S CA 1.921 60.105 58.200 -0.027 0.000 1.018 21 S CB -0.433 62.754 63.200 -0.021 0.000 0.876 21 S HN 0.535 nan 8.310 nan 0.000 0.448 22 K N 0.538 120.899 120.400 -0.065 0.000 2.032 22 K HA -0.102 4.220 4.320 0.005 0.000 0.209 22 K C 2.149 178.687 176.600 -0.104 0.000 1.048 22 K CA 1.441 57.660 56.287 -0.112 0.000 0.927 22 K CB -0.595 31.792 32.500 -0.188 0.000 0.712 22 K HN 0.411 nan 8.250 nan 0.000 0.441 23 A N 1.194 123.967 122.820 -0.078 0.000 1.930 23 A HA -0.136 4.187 4.320 0.005 0.000 0.217 23 A C 1.890 179.448 177.584 -0.044 0.000 1.175 23 A CA 1.568 53.569 52.037 -0.059 0.000 0.627 23 A CB -0.305 18.673 19.000 -0.037 0.000 0.815 23 A HN 0.339 nan 8.150 nan 0.000 0.443 24 K N -0.224 120.154 120.400 -0.036 0.000 2.148 24 K HA -0.071 4.252 4.320 0.005 0.000 0.204 24 K C 1.532 178.114 176.600 -0.030 0.000 1.050 24 K CA 1.397 57.667 56.287 -0.027 0.000 0.942 24 K CB -0.076 32.412 32.500 -0.021 0.000 0.724 24 K HN 0.402 nan 8.250 nan 0.000 0.446 25 K N 0.476 120.852 120.400 -0.039 0.000 2.444 25 K HA -0.041 4.282 4.320 0.005 0.000 0.193 25 K C -0.172 176.401 176.600 -0.045 0.000 1.024 25 K CA 0.281 56.544 56.287 -0.039 0.000 1.077 25 K CB 0.267 32.742 32.500 -0.042 0.000 0.833 25 K HN 0.012 nan 8.250 nan 0.000 0.517 26 D N 0.738 121.106 120.400 -0.052 0.000 2.751 26 D HA -0.161 4.482 4.640 0.005 0.000 0.233 26 D C -1.075 175.183 176.300 -0.070 0.000 1.149 26 D CA 0.414 54.382 54.000 -0.055 0.000 0.682 26 D CB -0.680 40.098 40.800 -0.036 0.000 1.068 26 D HN -0.053 nan 8.370 nan 0.000 0.429 27 L N 0.280 121.443 121.223 -0.100 0.000 2.421 27 L HA 0.493 4.835 4.340 0.005 0.000 0.263 27 L C 1.152 177.912 176.870 -0.182 0.000 1.122 27 L CA -0.331 54.437 54.840 -0.120 0.000 0.804 27 L CB 1.299 43.282 42.059 -0.127 0.000 1.150 27 L HN 0.245 nan 8.230 nan 0.000 0.457 28 S N 0.175 115.785 115.700 -0.149 0.000 2.651 28 S HA 0.461 4.933 4.470 0.005 0.000 0.291 28 S C 1.022 175.510 174.600 -0.186 0.000 1.141 28 S CA -0.547 57.556 58.200 -0.161 0.000 1.027 28 S CB 0.525 63.705 63.200 -0.034 0.000 1.043 28 S HN 0.372 nan 8.310 nan 0.000 0.530 29 F N 0.932 120.885 119.950 0.006 0.000 2.171 29 F HA -0.017 4.514 4.527 0.005 0.000 0.300 29 F C 2.856 178.661 175.800 0.009 0.000 1.090 29 F CA 1.358 59.361 58.000 0.006 0.000 1.293 29 F CB -0.743 38.259 39.000 0.003 0.000 1.013 29 F HN 0.784 nan 8.300 nan 0.000 0.486 30 A N 0.276 123.202 122.820 0.176 0.000 1.883 30 A HA -0.297 4.025 4.320 0.005 0.000 0.217 30 A C 2.165 179.789 177.584 0.067 0.000 1.186 30 A CA 2.109 54.208 52.037 0.103 0.000 0.624 30 A CB -0.976 18.070 19.000 0.075 0.000 0.822 30 A HN 0.527 nan 8.150 nan 0.000 0.444 31 E N -0.222 120.001 120.200 0.039 0.000 2.107 31 E HA -0.137 4.216 4.350 0.005 0.000 0.191 31 E C 1.865 178.478 176.600 0.021 0.000 0.982 31 E CA 1.120 57.530 56.400 0.018 0.000 0.809 31 E CB -0.306 29.392 29.700 -0.004 0.000 0.756 31 E HN 0.641 nan 8.360 nan 0.000 0.459 32 I N 1.361 121.945 120.570 0.024 0.000 2.226 32 I HA -0.226 3.947 4.170 0.005 0.000 0.245 32 I C 2.561 178.715 176.117 0.061 0.000 1.100 32 I CA 1.224 62.545 61.300 0.034 0.000 1.374 32 I CB -0.253 37.771 38.000 0.039 0.000 1.057 32 I HN 0.231 nan 8.210 nan 0.000 0.413 33 A N -0.962 121.908 122.820 0.083 0.000 2.067 33 A HA -0.089 4.233 4.320 0.005 0.000 0.217 33 A C 1.087 178.707 177.584 0.059 0.000 1.156 33 A CA 0.285 52.372 52.037 0.084 0.000 0.683 33 A CB -0.362 18.698 19.000 0.100 0.000 0.808 33 A HN 0.290 nan 8.150 nan 0.000 0.455 34 D N -0.250 120.178 120.400 0.048 0.000 2.450 34 D HA 0.305 4.947 4.640 0.005 0.000 0.247 34 D C 1.242 177.559 176.300 0.028 0.000 1.162 34 D CA 1.688 55.708 54.000 0.034 0.000 0.879 34 D CB 0.463 41.279 40.800 0.027 0.000 1.163 34 D HN 0.480 nan 8.370 nan 0.000 0.472 35 G N 2.852 111.666 108.800 0.023 0.000 2.195 35 G HA2 -0.283 3.680 3.960 0.005 0.000 0.246 35 G HA3 -0.283 3.680 3.960 0.005 0.000 0.246 35 G C 1.151 176.064 174.900 0.022 0.000 0.984 35 G CA 0.494 45.605 45.100 0.019 0.000 0.633 35 G HN 0.563 nan 8.290 nan 0.000 0.525 36 T N -0.088 114.484 114.554 0.031 0.000 3.054 36 T HA 0.394 4.746 4.350 0.005 0.000 0.259 36 T C 2.176 176.891 174.700 0.026 0.000 1.092 36 T CA 2.224 64.346 62.100 0.037 0.000 1.121 36 T CB -0.433 68.471 68.868 0.059 0.000 0.912 36 T HN 2.031 nan 8.240 nan 0.000 0.489 37 G N 1.044 109.855 108.800 0.018 0.000 2.162 37 G HA2 -0.215 3.748 3.960 0.005 0.000 0.260 37 G HA3 -0.215 3.748 3.960 0.005 0.000 0.260 37 G C 0.006 174.902 174.900 -0.007 0.000 0.976 37 G CA 0.440 45.541 45.100 0.002 0.000 0.655 37 G HN 0.533 nan 8.290 nan 0.000 0.533 38 L N -0.191 121.042 121.223 0.016 0.000 2.319 38 L HA 0.834 5.176 4.340 0.005 0.000 0.267 38 L C 0.904 177.806 176.870 0.054 0.000 1.011 38 L CA -0.899 53.950 54.840 0.016 0.000 0.818 38 L CB 1.866 43.968 42.059 0.071 0.000 1.316 38 L HN 0.231 nan 8.230 nan 0.000 0.432 39 A N 0.555 123.406 122.820 0.052 0.000 2.462 39 A HA 0.065 4.388 4.320 0.005 0.000 0.243 39 A C 1.119 178.765 177.584 0.103 0.000 1.076 39 A CA -0.027 52.047 52.037 0.061 0.000 0.773 39 A CB 0.274 19.299 19.000 0.042 0.000 1.010 39 A HN 0.966 nan 8.150 nan 0.000 0.493 40 E N 1.905 122.145 120.200 0.068 0.000 2.097 40 E HA -0.252 4.101 4.350 0.005 0.000 0.196 40 E C 2.051 178.672 176.600 0.035 0.000 1.000 40 E CA 1.609 58.048 56.400 0.065 0.000 0.804 40 E CB -0.128 29.604 29.700 0.053 0.000 0.740 40 E HN 0.835 nan 8.360 nan 0.000 0.454 41 A N 0.337 123.171 122.820 0.023 0.000 1.933 41 A HA -0.177 4.145 4.320 0.005 0.000 0.218 41 A C 1.956 179.545 177.584 0.008 0.000 1.175 41 A CA 1.240 53.268 52.037 -0.016 0.000 0.628 41 A CB -0.776 18.216 19.000 -0.014 0.000 0.814 41 A HN 0.477 nan 8.150 nan 0.000 0.444 42 F N 0.520 120.446 119.950 -0.040 0.000 2.113 42 F HA -0.122 4.409 4.527 0.005 0.000 0.297 42 F C 2.263 178.053 175.800 -0.017 0.000 1.103 42 F CA 1.918 59.903 58.000 -0.025 0.000 1.248 42 F CB -0.197 38.792 39.000 -0.018 0.000 0.999 42 F HN 0.027 nan 8.300 nan 0.000 0.475 43 V N -0.277 119.698 119.914 0.103 0.000 2.343 43 V HA -0.308 3.814 4.120 0.005 0.000 0.247 43 V C 2.305 178.368 176.094 -0.052 0.000 1.051 43 V CA 2.378 64.703 62.300 0.041 0.000 1.036 43 V CB -1.185 30.712 31.823 0.123 0.000 0.654 43 V HN 0.411 nan 8.190 nan 0.000 0.451 44 T N 0.515 115.030 114.554 -0.065 0.000 2.708 44 T HA -0.180 4.173 4.350 0.005 0.000 0.266 44 T C 2.104 176.681 174.700 -0.205 0.000 1.037 44 T CA 1.710 63.712 62.100 -0.162 0.000 1.146 44 T CB -0.503 68.143 68.868 -0.370 0.000 0.865 44 T HN 0.572 nan 8.240 nan 0.000 0.435 45 A N 1.571 124.250 122.820 -0.234 0.000 1.908 45 A HA 0.034 4.356 4.320 0.005 0.000 0.218 45 A C 2.654 180.090 177.584 -0.246 0.000 1.181 45 A CA 2.081 53.973 52.037 -0.242 0.000 0.627 45 A CB -1.213 17.634 19.000 -0.255 0.000 0.818 45 A HN 0.526 nan 8.150 nan 0.000 0.445 46 A N -0.059 122.568 122.820 -0.322 0.000 1.865 46 A HA -0.120 4.202 4.320 0.005 0.000 0.217 46 A C 2.165 179.685 177.584 -0.106 0.000 1.191 46 A CA 1.642 53.536 52.037 -0.238 0.000 0.623 46 A CB -0.767 18.087 19.000 -0.244 0.000 0.826 46 A HN 0.510 nan 8.150 nan 0.000 0.444 47 L N -0.785 120.404 121.223 -0.056 0.000 2.081 47 L HA -0.180 4.163 4.340 0.005 0.000 0.212 47 L C 1.982 178.853 176.870 0.001 0.000 1.080 47 L CA 1.050 55.899 54.840 0.014 0.000 0.754 47 L CB -0.559 41.566 42.059 0.111 0.000 0.893 47 L HN 0.357 nan 8.230 nan 0.000 0.433 48 L N -0.314 120.885 121.223 -0.040 0.000 2.612 48 L HA 0.176 4.519 4.340 0.005 0.000 0.230 48 L C 1.298 178.136 176.870 -0.053 0.000 1.140 48 L CA 0.438 55.252 54.840 -0.042 0.000 0.896 48 L CB -0.395 41.615 42.059 -0.080 0.000 1.065 48 L HN 0.497 nan 8.230 nan 0.000 0.447 49 G N -0.079 108.684 108.800 -0.061 0.000 2.132 49 G HA2 -0.227 3.736 3.960 0.005 0.000 0.234 49 G HA3 -0.227 3.736 3.960 0.005 0.000 0.234 49 G C 0.660 175.518 174.900 -0.070 0.000 0.989 49 G CA -0.028 45.039 45.100 -0.055 0.000 0.676 49 G HN 0.352 nan 8.290 nan 0.000 0.522 50 Q N -0.920 118.818 119.800 -0.104 0.000 2.189 50 Q HA 0.260 4.603 4.340 0.005 0.000 0.223 50 Q C 0.783 176.698 176.000 -0.141 0.000 0.828 50 Q CA 0.649 56.388 55.803 -0.106 0.000 0.967 50 Q CB 0.876 29.549 28.738 -0.108 0.000 1.139 50 Q HN 0.665 nan 8.270 nan 0.000 0.497 51 Q N -0.555 119.125 119.800 -0.200 0.000 2.511 51 Q HA 0.712 5.055 4.340 0.005 0.000 0.289 51 Q C -1.300 174.601 176.000 -0.165 0.000 1.021 51 Q CA -0.652 54.994 55.803 -0.261 0.000 0.785 51 Q CB 2.070 30.365 28.738 -0.738 0.000 1.472 51 Q HN 0.054 nan 8.270 nan 0.000 0.411 52 A N 1.440 124.230 122.820 -0.051 0.000 2.305 52 A HA 0.691 5.014 4.320 0.005 0.000 0.322 52 A C -0.492 177.158 177.584 0.110 0.000 1.187 52 A CA -0.489 51.565 52.037 0.028 0.000 0.825 52 A CB 0.393 19.432 19.000 0.065 0.000 1.164 52 A HN 0.566 nan 8.150 nan 0.000 0.498 53 L N 3.360 124.633 121.223 0.084 0.000 2.350 53 L HA 0.346 4.689 4.340 0.005 0.000 0.275 53 L C -1.971 174.967 176.870 0.113 0.000 1.099 53 L CA -1.894 53.031 54.840 0.142 0.000 0.808 53 L CB 1.273 43.385 42.059 0.089 0.000 1.149 53 L HN 0.480 nan 8.230 nan 0.000 0.442 54 P HA 0.029 nan 4.420 nan 0.000 0.271 54 P C 0.150 177.479 177.300 0.050 0.000 1.233 54 P CA -0.180 62.959 63.100 0.065 0.000 0.789 54 P CB 0.710 32.438 31.700 0.047 0.000 0.951 55 A N 1.501 124.341 122.820 0.034 0.000 1.908 55 A HA -0.233 4.090 4.320 0.005 0.000 0.218 55 A C 1.755 179.355 177.584 0.026 0.000 1.181 55 A CA 2.104 54.157 52.037 0.027 0.000 0.627 55 A CB -1.371 17.641 19.000 0.019 0.000 0.818 55 A HN 0.491 nan 8.150 nan 0.000 0.445 56 D N -0.141 120.274 120.400 0.024 0.000 2.117 56 D HA -0.034 4.609 4.640 0.005 0.000 0.197 56 D C 2.271 178.588 176.300 0.028 0.000 0.987 56 D CA 1.583 55.596 54.000 0.022 0.000 0.829 56 D CB -0.456 40.354 40.800 0.017 0.000 0.961 56 D HN 0.416 nan 8.370 nan 0.000 0.460 57 A N 0.935 123.778 122.820 0.039 0.000 1.902 57 A HA -0.053 4.270 4.320 0.005 0.000 0.217 57 A C 2.306 179.919 177.584 0.048 0.000 1.181 57 A CA 2.308 54.375 52.037 0.051 0.000 0.623 57 A CB -0.824 18.224 19.000 0.079 0.000 0.818 57 A HN 0.232 nan 8.150 nan 0.000 0.443 58 A N -0.286 122.561 122.820 0.045 0.000 1.908 58 A HA -0.191 4.132 4.320 0.005 0.000 0.218 58 A C 2.260 179.860 177.584 0.026 0.000 1.181 58 A CA 1.644 53.702 52.037 0.035 0.000 0.627 58 A CB -0.492 18.527 19.000 0.032 0.000 0.818 58 A HN 0.544 nan 8.150 nan 0.000 0.445 59 R N -1.354 119.160 120.500 0.023 0.000 2.096 59 R HA -0.096 4.246 4.340 0.005 0.000 0.235 59 R C 2.128 178.438 176.300 0.017 0.000 1.127 59 R CA 1.402 57.512 56.100 0.017 0.000 0.968 59 R CB -0.470 29.839 30.300 0.015 0.000 0.861 59 R HN 0.508 nan 8.270 nan 0.000 0.440 60 L N 0.804 122.039 121.223 0.021 0.000 2.005 60 L HA -0.132 4.211 4.340 0.005 0.000 0.207 60 L C 2.307 179.189 176.870 0.020 0.000 1.072 60 L CA 1.553 56.405 54.840 0.020 0.000 0.744 60 L CB -0.522 41.551 42.059 0.023 0.000 0.895 60 L HN 0.063 nan 8.230 nan 0.000 0.433 61 V N -2.031 117.899 119.914 0.027 0.000 2.490 61 V HA -0.076 4.047 4.120 0.005 0.000 0.250 61 V C 2.309 178.413 176.094 0.017 0.000 1.061 61 V CA 1.737 64.053 62.300 0.026 0.000 1.064 61 V CB -2.052 29.795 31.823 0.039 0.000 0.670 61 V HN 0.446 nan 8.190 nan 0.000 0.461 62 G N -0.063 108.747 108.800 0.016 0.000 2.418 62 G HA2 -0.116 3.846 3.960 0.005 0.000 0.217 62 G HA3 -0.116 3.846 3.960 0.005 0.000 0.217 62 G C 1.734 176.638 174.900 0.006 0.000 1.158 62 G CA 1.238 46.344 45.100 0.011 0.000 0.771 62 G HN 0.904 nan 8.290 nan 0.000 0.545 63 A N 1.089 123.913 122.820 0.007 0.000 1.877 63 A HA 0.002 4.325 4.320 0.005 0.000 0.216 63 A C 2.295 179.879 177.584 0.000 0.000 1.186 63 A CA 1.915 53.954 52.037 0.004 0.000 0.620 63 A CB -0.377 18.626 19.000 0.005 0.000 0.822 63 A HN 0.370 nan 8.150 nan 0.000 0.443 64 K N -0.604 119.796 120.400 0.001 0.000 2.152 64 K HA -0.039 4.284 4.320 0.005 0.000 0.206 64 K C 1.246 177.839 176.600 -0.012 0.000 1.048 64 K CA 1.303 57.587 56.287 -0.006 0.000 0.933 64 K CB -0.271 32.226 32.500 -0.004 0.000 0.721 64 K HN 0.460 nan 8.250 nan 0.000 0.447 65 L N 0.146 121.364 121.223 -0.009 0.000 2.640 65 L HA 0.083 4.426 4.340 0.005 0.000 0.230 65 L C -0.167 176.698 176.870 -0.010 0.000 1.123 65 L CA -0.228 54.603 54.840 -0.014 0.000 0.900 65 L CB 0.080 42.132 42.059 -0.011 0.000 1.146 65 L HN 0.146 nan 8.230 nan 0.000 0.484 66 D N 1.393 121.789 120.400 -0.006 0.000 2.689 66 D HA -0.197 4.446 4.640 0.005 0.000 0.237 66 D C -0.229 176.070 176.300 -0.002 0.000 1.148 66 D CA 0.588 54.586 54.000 -0.004 0.000 0.656 66 D CB -0.862 39.934 40.800 -0.006 0.000 1.050 66 D HN 0.154 nan 8.370 nan 0.000 0.426 67 L N 0.677 121.900 121.223 0.000 0.000 2.395 67 L HA 0.299 4.642 4.340 0.005 0.000 0.269 67 L C 1.345 178.217 176.870 0.003 0.000 1.133 67 L CA -0.767 54.074 54.840 0.002 0.000 0.812 67 L CB 0.573 42.635 42.059 0.005 0.000 1.125 67 L HN 0.185 nan 8.230 nan 0.000 0.452 68 D N 0.689 121.090 120.400 0.002 0.000 2.398 68 D HA -0.003 4.640 4.640 0.005 0.000 0.247 68 D C 0.662 176.964 176.300 0.004 0.000 1.227 68 D CA -0.383 53.618 54.000 0.003 0.000 0.980 68 D CB 0.692 41.493 40.800 0.002 0.000 1.106 68 D HN 0.355 nan 8.370 nan 0.000 0.493 69 E N -0.156 120.046 120.200 0.004 0.000 2.072 69 E HA -0.138 4.215 4.350 0.005 0.000 0.191 69 E C 1.410 178.013 176.600 0.005 0.000 0.985 69 E CA 1.024 57.427 56.400 0.004 0.000 0.801 69 E CB -0.307 29.395 29.700 0.004 0.000 0.750 69 E HN 0.511 nan 8.360 nan 0.000 0.452 70 D N 0.347 120.749 120.400 0.004 0.000 2.123 70 D HA -0.096 4.546 4.640 0.005 0.000 0.196 70 D C 2.001 178.303 176.300 0.004 0.000 0.992 70 D CA 1.118 55.120 54.000 0.004 0.000 0.833 70 D CB -0.226 40.575 40.800 0.003 0.000 0.954 70 D HN -0.001 nan 8.370 nan 0.000 0.455 71 S N -0.150 115.553 115.700 0.004 0.000 2.387 71 S HA -0.027 4.445 4.470 0.005 0.000 0.226 71 S C 2.149 176.753 174.600 0.007 0.000 1.026 71 S CA 0.352 58.555 58.200 0.005 0.000 0.972 71 S CB -0.057 63.146 63.200 0.005 0.000 0.814 71 S HN 0.260 nan 8.310 nan 0.000 0.477 72 I N 1.002 121.577 120.570 0.008 0.000 2.286 72 I HA -0.154 4.018 4.170 0.005 0.000 0.248 72 I C 2.232 178.356 176.117 0.011 0.000 1.115 72 I CA 0.689 61.996 61.300 0.011 0.000 1.392 72 I CB -0.238 37.769 38.000 0.011 0.000 1.065 72 I HN 0.220 nan 8.210 nan 0.000 0.418 73 L N 0.594 121.823 121.223 0.009 0.000 2.027 73 L HA -0.161 4.182 4.340 0.005 0.000 0.206 73 L C 2.306 179.181 176.870 0.008 0.000 1.074 73 L CA 1.788 56.633 54.840 0.009 0.000 0.745 73 L CB -0.445 41.618 42.059 0.007 0.000 0.898 73 L HN 0.123 nan 8.230 nan 0.000 0.433 74 L N -1.191 120.035 121.223 0.006 0.000 2.079 74 L HA -0.267 4.076 4.340 0.005 0.000 0.210 74 L C 2.459 179.331 176.870 0.003 0.000 1.081 74 L CA 1.251 56.093 54.840 0.004 0.000 0.752 74 L CB -0.552 41.508 42.059 0.002 0.000 0.896 74 L HN 0.305 nan 8.230 nan 0.000 0.433 75 L N -0.829 120.397 121.223 0.005 0.000 2.265 75 L HA -0.222 4.121 4.340 0.005 0.000 0.215 75 L C 2.329 179.206 176.870 0.011 0.000 1.117 75 L CA 1.052 55.895 54.840 0.005 0.000 0.782 75 L CB -0.311 41.754 42.059 0.010 0.000 0.914 75 L HN 0.377 nan 8.230 nan 0.000 0.441 76 Q N -1.001 118.809 119.800 0.016 0.000 2.424 76 Q HA 0.112 4.455 4.340 0.005 0.000 0.204 76 Q C 0.458 176.471 176.000 0.021 0.000 0.933 76 Q CA 0.080 55.898 55.803 0.025 0.000 0.929 76 Q CB 0.273 29.025 28.738 0.024 0.000 1.037 76 Q HN 0.465 nan 8.270 nan 0.000 0.511 77 M N 1.142 120.749 119.600 0.012 0.000 2.242 77 M HA 0.135 4.618 4.480 0.005 0.000 0.344 77 M C -0.090 176.215 176.300 0.009 0.000 1.140 77 M CA -0.336 54.970 55.300 0.009 0.000 1.160 77 M CB 0.782 33.384 32.600 0.004 0.000 1.491 77 M HN -0.027 nan 8.290 nan 0.000 0.459 78 I N 4.925 125.502 120.570 0.011 0.000 2.517 78 I HA 0.156 4.329 4.170 0.005 0.000 0.285 78 I C -1.835 174.282 176.117 -0.001 0.000 1.106 78 I CA -2.206 59.100 61.300 0.010 0.000 1.402 78 I CB -0.405 37.603 38.000 0.015 0.000 1.399 78 I HN 0.334 nan 8.210 nan 0.000 0.535 79 P HA 0.126 nan 4.420 nan 0.000 0.278 79 P C -0.510 176.782 177.300 -0.014 0.000 1.258 79 P CA -0.749 62.342 63.100 -0.016 0.000 0.811 79 P CB 1.478 33.160 31.700 -0.031 0.000 1.063 80 L N 3.064 124.279 121.223 -0.015 0.000 2.334 80 L HA 0.221 4.564 4.340 0.005 0.000 0.286 80 L C 0.518 177.376 176.870 -0.020 0.000 1.108 80 L CA -0.156 54.676 54.840 -0.015 0.000 0.875 80 L CB -0.942 41.110 42.059 -0.012 0.000 1.246 80 L HN 0.399 nan 8.230 nan 0.000 0.439 81 R N 3.195 123.681 120.500 -0.023 0.000 2.582 81 R HA 0.585 4.927 4.340 0.005 0.000 0.271 81 R C 0.120 176.403 176.300 -0.029 0.000 1.078 81 R CA 0.149 56.231 56.100 -0.030 0.000 1.127 81 R CB 0.801 31.081 30.300 -0.032 0.000 1.038 81 R HN 0.853 nan 8.270 nan 0.000 0.500 82 G N 0.381 109.161 108.800 -0.033 0.000 2.486 82 G HA2 -0.094 3.868 3.960 0.005 0.000 0.220 82 G HA3 -0.094 3.868 3.960 0.005 0.000 0.220 82 G C 0.124 175.006 174.900 -0.030 0.000 1.313 82 G CA -0.446 44.636 45.100 -0.030 0.000 1.187 82 G HN 0.840 nan 8.290 nan 0.000 0.599 83 C N 1.289 120.568 119.300 -0.035 0.000 2.673 83 C HA 0.583 5.046 4.460 0.005 0.000 0.264 83 C C 1.263 176.238 174.990 -0.025 0.000 1.304 83 C CA -0.435 58.563 59.018 -0.034 0.000 1.727 83 C CB -1.180 26.532 27.740 -0.045 0.000 1.932 83 C HN 0.584 nan 8.230 nan 0.000 0.563 84 I N 2.833 123.388 120.570 -0.025 0.000 2.371 84 I HA 0.173 4.345 4.170 0.005 0.000 0.290 84 I C 1.343 177.447 176.117 -0.022 0.000 1.028 84 I CA 0.269 61.555 61.300 -0.023 0.000 1.345 84 I CB 0.833 38.814 38.000 -0.031 0.000 1.407 84 I HN 0.184 nan 8.210 nan 0.000 0.501 85 D N 3.959 124.349 120.400 -0.017 0.000 2.092 85 D HA -0.233 4.410 4.640 0.005 0.000 0.193 85 D C 0.595 176.884 176.300 -0.019 0.000 0.994 85 D CA 1.680 55.671 54.000 -0.015 0.000 0.828 85 D CB 0.256 41.049 40.800 -0.011 0.000 0.963 85 D HN 0.583 nan 8.370 nan 0.000 0.450 86 D N -1.725 118.660 120.400 -0.025 0.000 2.846 86 D HA 0.256 4.899 4.640 0.005 0.000 0.279 86 D C 0.062 176.337 176.300 -0.042 0.000 1.222 86 D CA -0.302 53.682 54.000 -0.027 0.000 0.769 86 D CB -0.158 40.629 40.800 -0.022 0.000 1.299 86 D HN 0.187 nan 8.370 nan 0.000 0.537 87 R N -0.185 120.288 120.500 -0.046 0.000 1.706 87 R HA -0.210 4.132 4.340 0.005 0.000 0.091 87 R C 0.032 176.250 176.300 -0.136 0.000 0.932 87 R CA 1.616 57.679 56.100 -0.061 0.000 1.944 87 R CB -1.197 29.080 30.300 -0.040 0.000 0.506 87 R HN 0.303 nan 8.270 nan 0.000 0.707 88 I N 2.465 122.931 120.570 -0.173 0.000 2.339 88 I HA 0.319 4.492 4.170 0.005 0.000 0.290 88 I C -2.134 173.890 176.117 -0.156 0.000 0.994 88 I CA -3.170 57.933 61.300 -0.327 0.000 1.191 88 I CB 0.738 38.562 38.000 -0.294 0.000 1.343 88 I HN -0.060 nan 8.210 nan 0.000 0.458 89 P HA 0.137 nan 4.420 nan 0.000 0.268 89 P C 0.982 178.338 177.300 0.093 0.000 1.205 89 P CA 0.026 63.140 63.100 0.023 0.000 0.771 89 P CB 0.543 32.292 31.700 0.082 0.000 0.858 90 T N -1.848 112.734 114.554 0.048 0.000 3.044 90 T HA 0.004 4.357 4.350 0.005 0.000 0.255 90 T C 0.532 175.259 174.700 0.045 0.000 1.073 90 T CA 0.168 62.282 62.100 0.023 0.000 1.125 90 T CB -0.591 68.275 68.868 -0.003 0.000 0.908 90 T HN 0.306 nan 8.240 nan 0.000 0.480 91 D N 3.029 123.473 120.400 0.073 0.000 2.417 91 D HA 0.206 4.849 4.640 0.005 0.000 0.250 91 D C -1.547 174.832 176.300 0.132 0.000 1.166 91 D CA -1.940 52.109 54.000 0.082 0.000 0.881 91 D CB 1.366 42.213 40.800 0.080 0.000 1.164 91 D HN -0.006 nan 8.370 nan 0.000 0.467 92 P HA -0.167 nan 4.420 nan 0.000 0.216 92 P C 1.125 178.517 177.300 0.153 0.000 1.153 92 P CA 1.389 64.564 63.100 0.124 0.000 0.858 92 P CB 0.126 31.864 31.700 0.064 0.000 0.789 93 T N -1.046 113.588 114.554 0.133 0.000 2.684 93 T HA -0.149 4.204 4.350 0.005 0.000 0.267 93 T C 1.798 176.659 174.700 0.267 0.000 1.036 93 T CA 1.534 63.730 62.100 0.160 0.000 1.148 93 T CB -0.737 68.221 68.868 0.148 0.000 0.863 93 T HN 0.116 nan 8.240 nan 0.000 0.436 94 M N -0.464 119.288 119.600 0.254 0.000 2.156 94 M HA 0.011 4.494 4.480 0.005 0.000 0.264 94 M C 2.196 178.670 176.300 0.289 0.000 1.067 94 M CA 1.398 56.876 55.300 0.298 0.000 1.131 94 M CB -0.462 32.236 32.600 0.163 0.000 1.368 94 M HN 0.200 nan 8.290 nan 0.000 0.416 95 Y N 1.669 122.058 120.300 0.149 0.000 2.165 95 Y HA -0.309 4.240 4.550 -0.002 0.000 0.286 95 Y C 2.580 178.567 175.900 0.145 0.000 1.155 95 Y CA 1.755 59.938 58.100 0.139 0.000 1.164 95 Y CB -0.185 38.321 38.460 0.077 0.000 0.978 95 Y HN 0.210 nan 8.280 nan 0.000 0.513 96 Q N -0.477 119.364 119.800 0.068 0.000 2.152 96 Q HA -0.220 4.123 4.340 0.005 0.000 0.206 96 Q C 2.167 177.993 176.000 -0.290 0.000 0.985 96 Q CA 1.964 57.687 55.803 -0.133 0.000 0.863 96 Q CB -0.795 27.793 28.738 -0.250 0.000 0.904 96 Q HN 0.595 nan 8.270 nan 0.000 0.422 97 F N -0.987 118.951 119.950 -0.020 0.000 2.186 97 F HA -0.216 4.312 4.527 0.002 0.000 0.299 97 F C 2.303 178.067 175.800 -0.060 0.000 1.090 97 F CA 1.098 59.085 58.000 -0.022 0.000 1.307 97 F CB -0.628 38.374 39.000 0.003 0.000 1.019 97 F HN 0.108 nan 8.300 nan 0.000 0.489 98 Y N 1.088 121.324 120.300 -0.105 0.000 2.181 98 Y HA -0.233 4.321 4.550 0.007 0.000 0.288 98 Y C 2.450 178.166 175.900 -0.306 0.000 1.146 98 Y CA 1.906 59.859 58.100 -0.246 0.000 1.164 98 Y CB -0.522 37.693 38.460 -0.408 0.000 0.982 98 Y HN 0.177 nan 8.280 nan 0.000 0.515 99 E N -0.117 119.841 120.200 -0.403 0.000 2.110 99 E HA -0.251 4.102 4.350 0.005 0.000 0.193 99 E C 2.086 178.585 176.600 -0.168 0.000 0.988 99 E CA 1.602 57.841 56.400 -0.270 0.000 0.804 99 E CB -0.229 29.427 29.700 -0.073 0.000 0.745 99 E HN 0.571 nan 8.360 nan 0.000 0.458 100 M N 0.264 119.802 119.600 -0.103 0.000 2.144 100 M HA -0.216 4.267 4.480 0.005 0.000 0.260 100 M C 2.188 178.496 176.300 0.013 0.000 1.067 100 M CA 1.406 56.718 55.300 0.021 0.000 1.095 100 M CB -0.178 32.447 32.600 0.041 0.000 1.365 100 M HN 0.229 nan 8.290 nan 0.000 0.406 101 L N -0.905 120.247 121.223 -0.119 0.000 2.109 101 L HA -0.158 4.185 4.340 0.005 0.000 0.207 101 L C 2.646 179.377 176.870 -0.232 0.000 1.086 101 L CA 0.786 55.530 54.840 -0.159 0.000 0.760 101 L CB -0.789 41.137 42.059 -0.221 0.000 0.910 101 L HN 0.349 nan 8.230 nan 0.000 0.437 102 Q N -0.174 119.409 119.800 -0.363 0.000 2.170 102 Q HA -0.122 4.221 4.340 0.005 0.000 0.203 102 Q C 2.306 178.198 176.000 -0.180 0.000 0.976 102 Q CA 1.284 56.917 55.803 -0.284 0.000 0.858 102 Q CB -0.020 28.552 28.738 -0.276 0.000 0.907 102 Q HN 0.409 nan 8.270 nan 0.000 0.433 103 V N -1.248 118.560 119.914 -0.178 0.000 2.500 103 V HA -0.138 3.985 4.120 0.005 0.000 0.243 103 V C 1.172 177.034 176.094 -0.387 0.000 1.039 103 V CA 1.278 63.404 62.300 -0.291 0.000 1.053 103 V CB -0.324 31.292 31.823 -0.346 0.000 0.695 103 V HN 0.258 nan 8.190 nan 0.000 0.463 104 Y N 0.364 120.622 120.300 -0.071 0.000 2.467 104 Y HA 0.367 4.919 4.550 0.004 0.000 0.250 104 Y C 2.236 178.101 175.900 -0.057 0.000 1.155 104 Y CA 0.310 58.379 58.100 -0.052 0.000 1.249 104 Y CB 0.077 38.513 38.460 -0.040 0.000 1.146 104 Y HN 0.215 nan 8.280 nan 0.000 0.524 105 G N 0.518 109.336 108.800 0.029 0.000 2.476 105 G HA2 -0.351 3.611 3.960 0.005 0.000 0.218 105 G HA3 -0.351 3.611 3.960 0.005 0.000 0.218 105 G C 1.796 176.696 174.900 0.000 0.000 1.164 105 G CA 1.998 47.095 45.100 -0.004 0.000 0.768 105 G HN 0.428 nan 8.290 nan 0.000 0.560 106 T N -1.829 112.723 114.554 -0.004 0.000 2.904 106 T HA -0.065 4.288 4.350 0.005 0.000 0.267 106 T C 2.317 177.029 174.700 0.019 0.000 1.059 106 T CA 1.928 64.030 62.100 0.002 0.000 1.137 106 T CB -0.633 68.233 68.868 -0.004 0.000 0.879 106 T HN 0.175 nan 8.240 nan 0.000 0.467 107 T N 2.499 117.082 114.554 0.049 0.000 2.746 107 T HA 0.118 4.471 4.350 0.005 0.000 0.267 107 T C 1.906 176.638 174.700 0.055 0.000 1.039 107 T CA 1.083 63.232 62.100 0.082 0.000 1.142 107 T CB -0.537 68.445 68.868 0.189 0.000 0.866 107 T HN 0.273 nan 8.240 nan 0.000 0.444 108 L N 0.799 122.051 121.223 0.049 0.000 2.042 108 L HA -0.158 4.185 4.340 0.005 0.000 0.210 108 L C 2.705 179.537 176.870 -0.064 0.000 1.076 108 L CA 1.514 56.354 54.840 0.001 0.000 0.749 108 L CB -0.490 41.569 42.059 -0.000 0.000 0.893 108 L HN 0.235 nan 8.230 nan 0.000 0.432 109 K N 0.299 120.647 120.400 -0.086 0.000 2.009 109 K HA -0.233 4.090 4.320 0.005 0.000 0.210 109 K C 2.155 178.607 176.600 -0.247 0.000 1.049 109 K CA 1.608 57.771 56.287 -0.206 0.000 0.929 109 K CB -0.190 32.254 32.500 -0.093 0.000 0.714 109 K HN 0.259 nan 8.250 nan 0.000 0.440 110 A N 1.276 124.064 122.820 -0.053 0.000 1.908 110 A HA -0.145 4.178 4.320 0.005 0.000 0.218 110 A C 2.154 179.753 177.584 0.025 0.000 1.181 110 A CA 1.540 53.594 52.037 0.028 0.000 0.627 110 A CB -0.599 18.429 19.000 0.046 0.000 0.818 110 A HN 0.369 nan 8.150 nan 0.000 0.445 111 L N -0.891 120.336 121.223 0.007 0.000 2.179 111 L HA -0.076 4.266 4.340 0.005 0.000 0.208 111 L C 2.475 179.383 176.870 0.064 0.000 1.096 111 L CA 0.518 55.377 54.840 0.032 0.000 0.779 111 L CB -0.480 41.599 42.059 0.034 0.000 0.922 111 L HN 0.228 nan 8.230 nan 0.000 0.443 112 V N -0.373 119.554 119.914 0.022 0.000 2.287 112 V HA -0.315 3.808 4.120 0.005 0.000 0.248 112 V C 2.585 178.756 176.094 0.129 0.000 1.053 112 V CA 1.756 64.105 62.300 0.081 0.000 1.027 112 V CB -0.735 31.012 31.823 -0.127 0.000 0.646 112 V HN 0.443 nan 8.190 nan 0.000 0.447 113 H N -0.135 118.994 119.070 0.098 0.000 2.352 113 H HA -0.175 4.383 4.556 0.004 0.000 0.299 113 H C 2.328 177.679 175.328 0.038 0.000 1.097 113 H CA 1.992 58.085 56.048 0.075 0.000 1.311 113 H CB -0.274 29.527 29.762 0.064 0.000 1.377 113 H HN 0.579 nan 8.280 nan 0.000 0.504 114 E N 0.996 121.278 120.200 0.136 0.000 2.047 114 E HA -0.129 4.224 4.350 0.005 0.000 0.191 114 E C 1.852 178.427 176.600 -0.041 0.000 0.987 114 E CA 0.986 57.412 56.400 0.044 0.000 0.799 114 E CB 0.197 29.912 29.700 0.026 0.000 0.752 114 E HN 0.356 nan 8.360 nan 0.000 0.449 115 K N -1.160 119.188 120.400 -0.087 0.000 2.167 115 K HA -0.030 4.293 4.320 0.005 0.000 0.203 115 K C 1.383 177.602 176.600 -0.636 0.000 1.052 115 K CA 1.001 57.075 56.287 -0.356 0.000 0.956 115 K CB 0.176 32.411 32.500 -0.440 0.000 0.735 115 K HN 0.157 nan 8.250 nan 0.000 0.451 116 F N -0.953 118.829 119.950 -0.281 0.000 2.495 116 F HA 0.286 4.817 4.527 0.005 0.000 0.272 116 F C 1.085 176.599 175.800 -0.477 0.000 0.919 116 F CA 0.236 57.865 58.000 -0.619 0.000 1.178 116 F CB 0.908 39.152 39.000 -1.259 0.000 1.030 116 F HN 0.077 nan 8.300 nan 0.000 0.777 117 G N -0.106 108.694 108.800 0.001 0.000 2.325 117 G HA2 0.029 3.992 3.960 0.005 0.000 0.285 117 G HA3 0.029 3.992 3.960 0.005 0.000 0.285 117 G C -1.934 173.188 174.900 0.369 0.000 1.303 117 G CA -0.969 44.248 45.100 0.195 0.000 0.970 117 G HN -0.028 nan 8.290 nan 0.000 0.490 118 D N 0.445 120.988 120.400 0.238 0.000 2.443 118 D HA 0.568 5.211 4.640 0.005 0.000 0.239 118 D C 0.970 177.471 176.300 0.334 0.000 1.136 118 D CA 2.401 56.480 54.000 0.131 0.000 0.879 118 D CB 0.846 41.632 40.800 -0.022 0.000 1.195 118 D HN 1.877 nan 8.370 nan 0.000 0.443 119 G N 1.385 110.382 108.800 0.328 0.000 2.265 119 G HA2 0.110 4.073 3.960 0.005 0.000 0.246 119 G HA3 0.110 4.073 3.960 0.005 0.000 0.246 119 G C -0.846 174.215 174.900 0.269 0.000 1.299 119 G CA -0.224 45.020 45.100 0.241 0.000 1.117 119 G HN 0.890 nan 8.290 nan 0.000 0.485 120 I N -2.330 118.330 120.570 0.150 0.000 3.042 120 I HA 0.814 4.987 4.170 0.005 0.000 0.310 120 I C -0.616 175.541 176.117 0.067 0.000 1.117 120 I CA -1.627 59.724 61.300 0.085 0.000 1.003 120 I CB 2.082 40.091 38.000 0.015 0.000 1.228 120 I HN 0.444 nan 8.210 nan 0.000 0.443 121 I N 2.656 123.211 120.570 -0.025 0.000 2.325 121 I HA 0.237 4.409 4.170 0.005 0.000 0.291 121 I C 0.622 176.707 176.117 -0.053 0.000 1.019 121 I CA 0.061 61.319 61.300 -0.070 0.000 1.302 121 I CB 0.959 38.881 38.000 -0.129 0.000 1.401 121 I HN 0.699 nan 8.210 nan 0.000 0.485 122 S N 4.582 120.267 115.700 -0.026 0.000 2.528 122 S HA 0.378 4.851 4.470 0.005 0.000 0.277 122 S C 1.092 175.644 174.600 -0.080 0.000 1.297 122 S CA -0.276 57.903 58.200 -0.036 0.000 1.052 122 S CB 0.823 64.023 63.200 0.001 0.000 0.917 122 S HN 0.727 nan 8.310 nan 0.000 0.492 123 A N 5.562 128.243 122.820 -0.232 0.000 2.238 123 A HA 0.205 4.527 4.320 0.005 0.000 0.208 123 A C 1.375 178.848 177.584 -0.184 0.000 1.177 123 A CA 0.230 51.957 52.037 -0.517 0.000 0.804 123 A CB -0.276 18.436 19.000 -0.481 0.000 0.823 123 A HN 0.802 nan 8.150 nan 0.000 0.482 124 I N -0.948 119.618 120.570 -0.006 0.000 3.132 124 I HA 0.047 4.220 4.170 0.005 0.000 0.255 124 I C 0.516 176.714 176.117 0.135 0.000 1.118 124 I CA 0.505 61.843 61.300 0.064 0.000 1.463 124 I CB -0.991 37.020 38.000 0.019 0.000 1.356 124 I HN 0.259 nan 8.210 nan 0.000 0.463 125 N N 2.088 120.855 118.700 0.112 0.000 2.739 125 N HA 0.081 4.824 4.740 0.005 0.000 0.266 125 N C -1.479 174.145 175.510 0.191 0.000 1.168 125 N CA 0.138 53.252 53.050 0.107 0.000 1.055 125 N CB -0.476 38.043 38.487 0.053 0.000 1.393 125 N HN 0.047 nan 8.380 nan 0.000 0.514 126 F N 2.161 122.107 119.950 -0.006 0.000 2.672 126 F HA 0.380 4.912 4.527 0.007 0.000 0.311 126 F C -1.619 174.184 175.800 0.005 0.000 1.113 126 F CA -0.880 57.117 58.000 -0.005 0.000 0.996 126 F CB 1.039 40.035 39.000 -0.007 0.000 1.286 126 F HN 0.266 nan 8.300 nan 0.000 0.441 127 K N 5.627 125.488 120.400 -0.898 0.000 2.482 127 K HA 0.836 5.159 4.320 0.005 0.000 0.257 127 K C -2.416 173.558 176.600 -1.043 0.000 0.969 127 K CA -1.066 54.773 56.287 -0.747 0.000 0.842 127 K CB 3.009 35.316 32.500 -0.323 0.000 1.359 127 K HN 0.824 nan 8.250 nan 0.000 0.441 128 L N 1.773 122.670 121.223 -0.544 0.000 2.408 128 L HA 0.573 4.916 4.340 0.005 0.000 0.268 128 L C -1.947 174.834 176.870 -0.147 0.000 0.986 128 L CA -0.178 54.475 54.840 -0.313 0.000 0.820 128 L CB 1.879 43.884 42.059 -0.091 0.000 1.303 128 L HN 1.024 nan 8.230 nan 0.000 0.411 129 D N 3.386 123.724 120.400 -0.103 0.000 2.596 129 D HA 0.429 5.072 4.640 0.005 0.000 0.234 129 D C -1.647 174.635 176.300 -0.030 0.000 1.181 129 D CA -0.448 53.518 54.000 -0.057 0.000 0.856 129 D CB 2.526 43.296 40.800 -0.050 0.000 1.498 129 D HN 0.332 nan 8.370 nan 0.000 0.446 130 V N 0.886 120.790 119.914 -0.016 0.000 2.444 130 V HA 0.442 4.564 4.120 0.005 0.000 0.294 130 V C -0.141 175.961 176.094 0.013 0.000 1.022 130 V CA -0.696 61.607 62.300 0.006 0.000 0.850 130 V CB 1.489 33.315 31.823 0.004 0.000 0.992 130 V HN 0.582 nan 8.190 nan 0.000 0.426 131 K N 3.850 124.262 120.400 0.021 0.000 2.324 131 K HA 0.559 4.882 4.320 0.005 0.000 0.253 131 K C -0.632 175.984 176.600 0.027 0.000 0.932 131 K CA -0.817 55.482 56.287 0.019 0.000 0.799 131 K CB 1.838 34.345 32.500 0.012 0.000 1.154 131 K HN 0.637 nan 8.250 nan 0.000 0.425 132 K N 3.584 124.000 120.400 0.027 0.000 2.227 132 K HA 0.326 4.649 4.320 0.005 0.000 0.280 132 K C -0.983 175.630 176.600 0.021 0.000 1.041 132 K CA -0.658 55.646 56.287 0.028 0.000 0.905 132 K CB 0.956 33.474 32.500 0.030 0.000 1.068 132 K HN 0.411 nan 8.250 nan 0.000 0.470 133 V N 0.851 120.777 119.914 0.020 0.000 2.841 133 V HA 0.734 4.857 4.120 0.005 0.000 0.310 133 V C -0.255 175.848 176.094 0.014 0.000 1.090 133 V CA -1.239 61.070 62.300 0.015 0.000 0.930 133 V CB 1.296 33.126 31.823 0.012 0.000 1.014 133 V HN 0.894 nan 8.190 nan 0.000 0.425 134 A N 2.111 124.938 122.820 0.012 0.000 2.498 134 A HA 0.378 4.701 4.320 0.005 0.000 0.239 134 A C 0.166 177.756 177.584 0.010 0.000 1.068 134 A CA 0.263 52.307 52.037 0.011 0.000 0.766 134 A CB 0.049 19.055 19.000 0.009 0.000 1.003 134 A HN 1.041 nan 8.150 nan 0.000 0.497 135 D N 2.295 122.700 120.400 0.009 0.000 2.277 135 D HA 0.318 4.961 4.640 0.005 0.000 0.249 135 D C -1.619 174.685 176.300 0.007 0.000 1.134 135 D CA -1.808 52.197 54.000 0.008 0.000 0.863 135 D CB 1.347 42.152 40.800 0.008 0.000 1.143 135 D HN 0.146 nan 8.370 nan 0.000 0.458 136 P HA -0.105 nan 4.420 nan 0.000 0.219 136 P C 0.365 177.668 177.300 0.005 0.000 1.146 136 P CA 1.046 64.149 63.100 0.005 0.000 0.808 136 P CB 0.241 31.943 31.700 0.004 0.000 0.779 137 E N -0.740 119.463 120.200 0.005 0.000 2.502 137 E HA 0.290 4.643 4.350 0.005 0.000 0.194 137 E C 0.675 177.278 176.600 0.006 0.000 1.062 137 E CA 0.177 56.580 56.400 0.005 0.000 0.867 137 E CB -0.228 29.475 29.700 0.005 0.000 0.888 137 E HN 0.161 nan 8.360 nan 0.000 0.510 138 G N 0.050 108.854 108.800 0.006 0.000 2.770 138 G HA2 0.226 4.189 3.960 0.005 0.000 0.686 138 G HA3 0.226 4.189 3.960 0.005 0.000 0.686 138 G C 0.189 175.094 174.900 0.008 0.000 1.180 138 G CA -0.595 44.509 45.100 0.007 0.000 0.767 138 G HN 0.571 nan 8.290 nan 0.000 0.646 139 G N 0.704 109.509 108.800 0.009 0.000 2.584 139 G HA2 0.294 4.257 3.960 0.005 0.000 0.229 139 G HA3 0.294 4.257 3.960 0.005 0.000 0.229 139 G C -0.280 174.627 174.900 0.012 0.000 1.320 139 G CA 0.692 45.799 45.100 0.011 0.000 0.891 139 G HN 1.640 nan 8.290 nan 0.000 0.573 140 E N -0.243 119.966 120.200 0.014 0.000 2.343 140 E HA 0.675 5.027 4.350 0.005 0.000 0.270 140 E C -0.193 176.417 176.600 0.017 0.000 0.895 140 E CA -0.894 55.516 56.400 0.016 0.000 0.767 140 E CB 2.084 31.796 29.700 0.020 0.000 1.248 140 E HN 0.618 nan 8.360 nan 0.000 0.440 141 R N 0.490 121.001 120.500 0.019 0.000 2.807 141 R HA 0.746 5.088 4.340 0.005 0.000 0.276 141 R C -1.083 175.235 176.300 0.029 0.000 0.979 141 R CA -1.076 55.036 56.100 0.020 0.000 0.928 141 R CB 1.928 32.237 30.300 0.015 0.000 1.191 141 R HN 0.488 nan 8.270 nan 0.000 0.471 142 A N 1.623 124.466 122.820 0.038 0.000 2.290 142 A HA 0.503 4.826 4.320 0.005 0.000 0.310 142 A C -0.454 177.161 177.584 0.051 0.000 1.202 142 A CA -0.592 51.478 52.037 0.055 0.000 0.837 142 A CB 1.034 20.089 19.000 0.092 0.000 1.139 142 A HN 0.389 nan 8.150 nan 0.000 0.509 143 V N 4.386 124.326 119.914 0.044 0.000 2.311 143 V HA 0.287 4.410 4.120 0.005 0.000 0.275 143 V C -0.599 175.521 176.094 0.043 0.000 1.022 143 V CA 0.009 62.331 62.300 0.036 0.000 0.830 143 V CB 0.588 32.422 31.823 0.019 0.000 1.012 143 V HN 0.700 nan 8.190 nan 0.000 0.452 144 I N 4.126 124.734 120.570 0.063 0.000 2.330 144 I HA 0.337 4.509 4.170 0.005 0.000 0.289 144 I C 0.521 176.662 176.117 0.040 0.000 1.001 144 I CA 0.266 61.603 61.300 0.063 0.000 1.193 144 I CB 1.742 39.818 38.000 0.126 0.000 1.345 144 I HN 0.464 nan 8.210 nan 0.000 0.461 145 T N 7.551 122.108 114.554 0.006 0.000 2.733 145 T HA 0.505 4.857 4.350 0.005 0.000 0.294 145 T C 0.002 174.680 174.700 -0.036 0.000 0.956 145 T CA -0.438 61.654 62.100 -0.013 0.000 0.987 145 T CB 0.216 69.064 68.868 -0.033 0.000 0.920 145 T HN 0.253 nan 8.240 nan 0.000 0.470 146 L N 3.817 125.054 121.223 0.022 0.000 2.264 146 L HA 0.499 4.842 4.340 0.005 0.000 0.289 146 L C 0.097 176.981 176.870 0.023 0.000 1.044 146 L CA -0.698 54.198 54.840 0.093 0.000 0.807 146 L CB 0.719 42.938 42.059 0.268 0.000 1.192 146 L HN 0.527 nan 8.230 nan 0.000 0.425 147 D N 3.157 123.446 120.400 -0.185 0.000 2.420 147 D HA 0.514 5.156 4.640 0.005 0.000 0.255 147 D C -0.355 175.922 176.300 -0.038 0.000 1.185 147 D CA -0.153 53.779 54.000 -0.114 0.000 0.904 147 D CB 1.587 42.284 40.800 -0.171 0.000 1.102 147 D HN 0.587 nan 8.370 nan 0.000 0.534 148 G N 1.950 110.835 108.800 0.142 0.000 2.519 148 G HA2 0.455 4.417 3.960 0.005 0.000 0.307 148 G HA3 0.455 4.417 3.960 0.005 0.000 0.307 148 G C -0.698 174.249 174.900 0.078 0.000 1.266 148 G CA -0.892 44.339 45.100 0.217 0.000 0.970 148 G HN 0.305 nan 8.290 nan 0.000 0.481 149 K N 0.301 120.745 120.400 0.074 0.000 2.350 149 K HA 0.232 4.555 4.320 0.005 0.000 0.279 149 K C -0.658 175.957 176.600 0.025 0.000 1.027 149 K CA -0.489 55.826 56.287 0.047 0.000 0.969 149 K CB 0.299 32.819 32.500 0.033 0.000 0.954 149 K HN 0.432 nan 8.250 nan 0.000 0.474 150 Y N 5.713 125.947 120.300 -0.111 0.000 2.436 150 Y HA 0.266 4.818 4.550 0.004 0.000 0.336 150 Y C -1.045 174.834 175.900 -0.034 0.000 1.049 150 Y CA -0.516 57.496 58.100 -0.147 0.000 1.294 150 Y CB 0.255 38.619 38.460 -0.159 0.000 1.179 150 Y HN 0.410 nan 8.280 nan 0.000 0.520 151 L N 10.128 131.060 121.223 -0.485 0.000 2.294 151 L HA 0.438 4.780 4.340 0.005 0.000 0.283 151 L C -2.335 174.116 176.870 -0.698 0.000 1.015 151 L CA -2.189 52.361 54.840 -0.482 0.000 0.831 151 L CB 1.361 43.297 42.059 -0.207 0.000 1.217 151 L HN 0.519 nan 8.230 nan 0.000 0.420 152 P HA 0.118 nan 4.420 nan 0.000 0.275 152 P C -0.462 176.759 177.300 -0.132 0.000 1.228 152 P CA -0.220 62.611 63.100 -0.448 0.000 0.786 152 P CB 1.104 32.663 31.700 -0.236 0.000 0.927 153 T N 3.273 117.829 114.554 0.003 0.000 2.753 153 T HA 0.304 4.657 4.350 0.005 0.000 0.297 153 T C 0.000 174.740 174.700 0.066 0.000 0.981 153 T CA -0.352 61.774 62.100 0.042 0.000 0.956 153 T CB 0.195 69.100 68.868 0.063 0.000 0.936 153 T HN 0.257 nan 8.240 nan 0.000 0.463 154 K N 3.432 123.880 120.400 0.080 0.000 2.259 154 K HA 0.603 4.925 4.320 0.005 0.000 0.249 154 K C -2.288 174.400 176.600 0.147 0.000 0.942 154 K CA -1.953 54.391 56.287 0.096 0.000 0.816 154 K CB 0.998 33.548 32.500 0.084 0.000 1.155 154 K HN 0.316 nan 8.250 nan 0.000 0.428 155 P HA 0.125 nan 4.420 nan 0.000 0.270 155 P C -1.005 176.386 177.300 0.151 0.000 1.223 155 P CA -0.190 62.934 63.100 0.040 0.000 0.785 155 P CB 0.261 31.944 31.700 -0.028 0.000 0.923 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.004 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574