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 3pyr_1_S DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HG 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 E N 2.509 122.674 120.200 -0.058 0.000 2.390 2 E HA 0.836 5.186 4.350 0.000 0.000 0.280 2 E C -1.949 174.502 176.600 -0.248 0.000 0.992 2 E CA -1.204 55.136 56.400 -0.100 0.000 0.790 2 E CB 1.922 31.583 29.700 -0.065 0.000 1.248 2 E HN 0.948 nan 8.360 nan 0.000 0.447 3 A N 2.696 125.374 122.820 -0.237 0.000 2.332 3 A HA 0.479 4.799 4.320 0.000 0.000 0.300 3 A C -0.575 176.900 177.584 -0.182 0.000 1.153 3 A CA -0.825 51.016 52.037 -0.327 0.000 0.764 3 A CB 0.857 19.704 19.000 -0.256 0.000 1.174 3 A HN 0.492 nan 8.150 nan 0.000 0.467 4 K N 0.626 120.935 120.400 -0.153 0.000 2.098 4 K HA 0.771 5.091 4.320 0.000 0.000 0.244 4 K C -0.210 176.342 176.600 -0.079 0.000 1.014 4 K CA -0.154 56.074 56.287 -0.099 0.000 0.917 4 K CB 1.558 34.018 32.500 -0.066 0.000 1.072 4 K HN 0.955 nan 8.250 nan 0.000 0.477 5 A N 1.620 124.388 122.820 -0.088 0.000 2.530 5 A HA 0.479 4.799 4.320 0.000 0.000 0.297 5 A C -1.346 176.182 177.584 -0.094 0.000 1.059 5 A CA -0.675 51.317 52.037 -0.075 0.000 0.782 5 A CB 0.626 19.585 19.000 -0.070 0.000 1.301 5 A HN 0.591 nan 8.150 nan 0.000 0.394 6 I N 1.798 122.322 120.570 -0.077 0.000 2.499 6 I HA 0.596 4.766 4.170 0.000 0.000 0.288 6 I C 0.356 176.433 176.117 -0.065 0.000 1.048 6 I CA -0.656 60.594 61.300 -0.083 0.000 1.062 6 I CB 2.281 40.230 38.000 -0.085 0.000 1.238 6 I HN 0.816 nan 8.210 nan 0.000 0.426 7 A N 7.229 130.024 122.820 -0.043 0.000 2.322 7 A HA 0.595 4.915 4.320 0.000 0.000 0.327 7 A C -0.128 177.470 177.584 0.023 0.000 1.394 7 A CA -0.550 51.482 52.037 -0.009 0.000 0.921 7 A CB 0.178 19.189 19.000 0.019 0.000 1.153 7 A HN 0.709 nan 8.150 nan 0.000 0.523 8 R N 1.043 121.528 120.500 -0.024 0.000 2.459 8 R HA 0.409 4.749 4.340 0.000 0.000 0.281 8 R C -0.712 175.778 176.300 0.318 0.000 1.050 8 R CA -0.475 55.638 56.100 0.022 0.000 1.055 8 R CB 0.430 30.562 30.300 -0.281 0.000 1.045 8 R HN 0.788 nan 8.270 nan 0.000 0.495 9 Y N -1.145 119.305 120.300 0.251 0.000 3.568 9 Y HA -0.218 4.332 4.550 0.000 0.000 0.220 9 Y C -0.353 175.561 175.900 0.024 0.000 1.319 9 Y CA -0.597 57.579 58.100 0.126 0.000 1.629 9 Y CB -1.425 37.080 38.460 0.074 0.000 1.515 9 Y HN 0.271 nan 8.280 nan 0.000 0.613 10 V N 1.852 121.822 119.914 0.094 0.000 2.389 10 V HA 0.144 4.264 4.120 0.000 0.000 0.264 10 V C 1.068 177.045 176.094 -0.196 0.000 1.049 10 V CA -0.635 61.600 62.300 -0.109 0.000 0.932 10 V CB 1.207 32.866 31.823 -0.272 0.000 1.011 10 V HN 0.179 nan 8.190 nan 0.000 0.475 11 R N 5.004 125.410 120.500 -0.157 0.000 2.808 11 R HA 0.342 4.682 4.340 0.000 0.000 0.248 11 R C -0.594 175.596 176.300 -0.184 0.000 1.539 11 R CA 0.347 56.372 56.100 -0.124 0.000 1.071 11 R CB -0.607 29.668 30.300 -0.041 0.000 1.172 11 R HN 0.739 nan 8.270 nan 0.000 0.579 12 I N -0.311 120.139 120.570 -0.200 0.000 2.800 12 I HA 0.024 4.194 4.170 0.000 0.000 0.294 12 I C -0.883 175.167 176.117 -0.112 0.000 1.538 12 I CA -0.369 60.832 61.300 -0.165 0.000 1.010 12 I CB 2.305 40.121 38.000 -0.307 0.000 1.381 12 I HN 0.200 nan 8.210 nan 0.000 0.462 13 S N 6.741 122.407 115.700 -0.056 0.000 2.528 13 S HA 0.388 4.858 4.470 0.000 0.000 0.277 13 S C -1.865 172.714 174.600 -0.034 0.000 1.297 13 S CA -1.044 57.129 58.200 -0.044 0.000 1.052 13 S CB 1.240 64.427 63.200 -0.023 0.000 0.917 13 S HN 0.455 nan 8.310 nan 0.000 0.492 14 P HA -0.148 nan 4.420 nan 0.000 0.213 14 P C 1.453 178.751 177.300 -0.003 0.000 1.176 14 P CA 1.445 64.530 63.100 -0.025 0.000 0.919 14 P CB 0.033 31.712 31.700 -0.034 0.000 0.791 15 R N -0.138 120.360 120.500 -0.004 0.000 2.153 15 R HA -0.225 4.115 4.340 0.000 0.000 0.252 15 R C 2.221 178.530 176.300 0.016 0.000 1.158 15 R CA 1.918 58.021 56.100 0.006 0.000 0.975 15 R CB -0.541 29.760 30.300 0.002 0.000 0.871 15 R HN 0.302 nan 8.270 nan 0.000 0.450 16 K N -0.049 120.361 120.400 0.017 0.000 2.025 16 K HA -0.106 4.214 4.320 0.000 0.000 0.207 16 K C 2.161 178.789 176.600 0.047 0.000 1.049 16 K CA 1.692 57.998 56.287 0.032 0.000 0.933 16 K CB -0.139 32.382 32.500 0.035 0.000 0.714 16 K HN 0.193 nan 8.250 nan 0.000 0.438 17 V N -0.785 119.157 119.914 0.046 0.000 2.719 17 V HA -0.078 4.042 4.120 0.000 0.000 0.252 17 V C 1.896 178.021 176.094 0.051 0.000 1.065 17 V CA 0.878 63.216 62.300 0.063 0.000 1.086 17 V CB -0.512 31.345 31.823 0.056 0.000 0.700 17 V HN 0.159 nan 8.190 nan 0.000 0.467 18 R N -0.106 120.418 120.500 0.040 0.000 2.103 18 R HA -0.134 4.206 4.340 0.000 0.000 0.242 18 R C 2.222 178.546 176.300 0.040 0.000 1.142 18 R CA 1.901 58.025 56.100 0.041 0.000 0.960 18 R CB -0.756 29.565 30.300 0.035 0.000 0.858 18 R HN 0.405 nan 8.270 nan 0.000 0.439 19 L N 0.187 121.433 121.223 0.038 0.000 2.012 19 L HA -0.190 4.150 4.340 0.000 0.000 0.210 19 L C 2.415 179.308 176.870 0.039 0.000 1.073 19 L CA 1.531 56.393 54.840 0.036 0.000 0.748 19 L CB -0.763 41.317 42.059 0.035 0.000 0.891 19 L HN -0.027 nan 8.230 nan 0.000 0.431 20 V N -1.444 118.498 119.914 0.047 0.000 2.261 20 V HA -0.273 3.847 4.120 0.000 0.000 0.246 20 V C 2.461 178.577 176.094 0.038 0.000 1.047 20 V CA 1.532 63.860 62.300 0.047 0.000 1.015 20 V CB -0.577 31.284 31.823 0.064 0.000 0.642 20 V HN 0.238 nan 8.190 nan 0.000 0.446 21 V N 0.509 120.445 119.914 0.037 0.000 2.324 21 V HA -0.308 3.812 4.120 0.000 0.000 0.250 21 V C 2.287 178.396 176.094 0.025 0.000 1.060 21 V CA 2.335 64.650 62.300 0.024 0.000 1.042 21 V CB -0.824 31.014 31.823 0.025 0.000 0.650 21 V HN 0.576 nan 8.190 nan 0.000 0.450 22 D N -0.350 120.069 120.400 0.032 0.000 2.221 22 D HA -0.146 4.495 4.640 0.000 0.000 0.204 22 D C 1.917 178.233 176.300 0.027 0.000 0.982 22 D CA 0.873 54.891 54.000 0.030 0.000 0.857 22 D CB -0.218 40.600 40.800 0.031 0.000 0.934 22 D HN 0.268 nan 8.370 nan 0.000 0.475 23 L N 0.798 122.038 121.223 0.027 0.000 2.017 23 L HA -0.096 4.244 4.340 0.000 0.000 0.208 23 L C 2.245 179.130 176.870 0.025 0.000 1.073 23 L CA 1.299 56.156 54.840 0.028 0.000 0.745 23 L CB -0.541 41.537 42.059 0.031 0.000 0.894 23 L HN 0.186 nan 8.230 nan 0.000 0.432 24 I N -3.417 117.165 120.570 0.020 0.000 3.860 24 I HA 0.080 4.250 4.170 0.000 0.000 0.319 24 I C 1.252 177.374 176.117 0.008 0.000 1.279 24 I CA -0.237 61.072 61.300 0.015 0.000 1.220 24 I CB -0.306 37.698 38.000 0.007 0.000 1.027 24 I HN 0.007 nan 8.210 nan 0.000 0.428 25 R N 2.815 123.320 120.500 0.008 0.000 2.473 25 R HA 0.151 4.491 4.340 0.000 0.000 0.315 25 R C 0.947 177.251 176.300 0.007 0.000 0.972 25 R CA 1.232 57.332 56.100 -0.001 0.000 1.047 25 R CB -0.100 30.208 30.300 0.013 0.000 0.932 25 R HN 0.628 nan 8.270 nan 0.000 0.411 26 G N 3.092 111.881 108.800 -0.019 0.000 2.182 26 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 26 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 26 G C -0.511 174.453 174.900 0.108 0.000 1.042 26 G CA 0.325 45.442 45.100 0.028 0.000 0.775 26 G HN 0.520 nan 8.290 nan 0.000 0.501 27 K N 0.230 120.679 120.400 0.081 0.000 2.221 27 K HA 0.730 5.050 4.320 0.000 0.000 0.243 27 K C 0.746 177.434 176.600 0.147 0.000 0.968 27 K CA -0.022 56.327 56.287 0.103 0.000 0.846 27 K CB 1.434 33.970 32.500 0.059 0.000 1.141 27 K HN 0.350 nan 8.250 nan 0.000 0.434 28 S N 1.515 117.294 115.700 0.131 0.000 2.563 28 S HA -0.043 4.427 4.470 0.000 0.000 0.284 28 S C 1.268 175.926 174.600 0.096 0.000 1.331 28 S CA -0.297 57.978 58.200 0.126 0.000 1.047 28 S CB 0.166 63.411 63.200 0.076 0.000 0.859 28 S HN 0.565 nan 8.310 nan 0.000 0.514 29 L N 4.140 125.422 121.223 0.097 0.000 1.989 29 L HA -0.057 4.283 4.340 0.000 0.000 0.211 29 L C 2.522 179.416 176.870 0.041 0.000 1.071 29 L CA 2.554 57.430 54.840 0.059 0.000 0.749 29 L CB -0.990 41.101 42.059 0.053 0.000 0.890 29 L HN 0.988 nan 8.230 nan 0.000 0.431 30 E N -0.743 119.482 120.200 0.041 0.000 2.110 30 E HA -0.306 4.044 4.350 0.000 0.000 0.193 30 E C 2.093 178.715 176.600 0.036 0.000 0.988 30 E CA 1.388 57.807 56.400 0.033 0.000 0.804 30 E CB -0.098 29.621 29.700 0.031 0.000 0.745 30 E HN 0.699 nan 8.360 nan 0.000 0.458 31 E N -0.025 120.200 120.200 0.042 0.000 2.038 31 E HA -0.229 4.121 4.350 0.000 0.000 0.195 31 E C 1.955 178.580 176.600 0.041 0.000 1.000 31 E CA 1.181 57.608 56.400 0.044 0.000 0.803 31 E CB -0.160 29.568 29.700 0.047 0.000 0.750 31 E HN 0.310 nan 8.360 nan 0.000 0.448 32 A N 1.292 124.134 122.820 0.036 0.000 1.865 32 A HA -0.241 4.079 4.320 0.000 0.000 0.217 32 A C 2.149 179.743 177.584 0.016 0.000 1.191 32 A CA 1.866 53.918 52.037 0.025 0.000 0.623 32 A CB -0.661 18.348 19.000 0.016 0.000 0.826 32 A HN 0.228 nan 8.150 nan 0.000 0.444 33 R N -0.280 120.226 120.500 0.010 0.000 2.140 33 R HA -0.225 4.115 4.340 0.000 0.000 0.250 33 R C 2.066 178.364 176.300 -0.004 0.000 1.150 33 R CA 2.057 58.154 56.100 -0.005 0.000 0.966 33 R CB -0.604 29.694 30.300 -0.004 0.000 0.869 33 R HN 0.747 nan 8.270 nan 0.000 0.445 34 N N 0.092 118.809 118.700 0.027 0.000 2.142 34 N HA -0.086 4.654 4.740 0.000 0.000 0.186 34 N C 1.862 177.422 175.510 0.084 0.000 1.023 34 N CA 0.977 54.066 53.050 0.065 0.000 0.852 34 N CB -0.081 38.465 38.487 0.099 0.000 0.998 34 N HN 0.131 nan 8.380 nan 0.000 0.424 35 I N 1.339 121.949 120.570 0.066 0.000 2.091 35 I HA -0.295 3.875 4.170 0.000 0.000 0.239 35 I C 2.004 178.149 176.117 0.046 0.000 1.061 35 I CA 1.072 62.412 61.300 0.066 0.000 1.317 35 I CB -0.415 37.613 38.000 0.046 0.000 1.031 35 I HN 0.217 nan 8.210 nan 0.000 0.401 36 L N 0.460 121.690 121.223 0.013 0.000 2.127 36 L HA -0.226 4.114 4.340 0.000 0.000 0.211 36 L C 2.650 179.490 176.870 -0.049 0.000 1.089 36 L CA 1.716 56.550 54.840 -0.010 0.000 0.757 36 L CB -1.346 40.698 42.059 -0.026 0.000 0.899 36 L HN 0.347 nan 8.230 nan 0.000 0.434 37 R N 0.051 120.493 120.500 -0.096 0.000 2.082 37 R HA -0.208 4.132 4.340 0.000 0.000 0.234 37 R C 1.832 177.929 176.300 -0.339 0.000 1.136 37 R CA 1.902 57.836 56.100 -0.278 0.000 0.935 37 R CB -0.375 29.672 30.300 -0.421 0.000 0.842 37 R HN 0.236 nan 8.270 nan 0.000 0.430 38 Y N -0.570 119.736 120.300 0.010 0.000 2.458 38 Y HA 0.265 4.815 4.550 0.000 0.000 0.256 38 Y C 0.259 176.166 175.900 0.011 0.000 1.159 38 Y CA 0.171 58.276 58.100 0.009 0.000 1.261 38 Y CB 0.302 38.767 38.460 0.008 0.000 1.119 38 Y HN -0.001 nan 8.280 nan 0.000 0.524 39 T N 1.414 116.035 114.554 0.111 0.000 2.834 39 T HA 0.002 4.352 4.350 0.000 0.000 0.298 39 T C 0.078 174.814 174.700 0.060 0.000 0.966 39 T CA -0.342 61.806 62.100 0.079 0.000 1.141 39 T CB -0.056 68.847 68.868 0.057 0.000 0.905 39 T HN 0.198 nan 8.240 nan 0.000 0.535 40 N N 4.853 123.588 118.700 0.058 0.000 2.663 40 N HA 0.243 4.983 4.740 0.000 0.000 0.250 40 N C -0.995 174.538 175.510 0.039 0.000 1.129 40 N CA -0.092 52.985 53.050 0.045 0.000 0.995 40 N CB -0.146 38.367 38.487 0.044 0.000 1.324 40 N HN 0.447 nan 8.380 nan 0.000 0.512 41 K N 1.358 121.780 120.400 0.037 0.000 2.598 41 K HA 0.108 4.428 4.320 0.000 0.000 0.271 41 K C 0.396 177.025 176.600 0.049 0.000 0.947 41 K CA -0.556 55.758 56.287 0.046 0.000 0.854 41 K CB 1.365 33.899 32.500 0.056 0.000 1.401 41 K HN 0.335 nan 8.250 nan 0.000 0.415 42 R N 0.807 121.345 120.500 0.065 0.000 2.092 42 R HA -0.065 4.275 4.340 0.000 0.000 0.231 42 R C 1.597 177.991 176.300 0.157 0.000 1.119 42 R CA 2.279 58.425 56.100 0.077 0.000 0.970 42 R CB -0.428 29.944 30.300 0.120 0.000 0.864 42 R HN 0.820 nan 8.270 nan 0.000 0.440 43 G N -0.001 108.923 108.800 0.207 0.000 2.462 43 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 43 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 43 G C 1.440 176.470 174.900 0.217 0.000 1.121 43 G CA 0.780 46.053 45.100 0.289 0.000 0.758 43 G HN 0.490 nan 8.290 nan 0.000 0.559 44 A N 0.632 123.521 122.820 0.115 0.000 1.841 44 A HA -0.153 4.167 4.320 0.000 0.000 0.216 44 A C 2.149 179.752 177.584 0.031 0.000 1.199 44 A CA 1.847 53.921 52.037 0.062 0.000 0.621 44 A CB -1.032 17.990 19.000 0.036 0.000 0.835 44 A HN 0.546 nan 8.150 nan 0.000 0.445 45 Y N -0.180 120.022 120.300 -0.163 0.000 2.096 45 Y HA -0.341 4.209 4.550 0.000 0.000 0.278 45 Y C 1.934 177.675 175.900 -0.266 0.000 1.192 45 Y CA 2.419 60.348 58.100 -0.286 0.000 1.143 45 Y CB -0.560 37.608 38.460 -0.487 0.000 0.963 45 Y HN 0.277 nan 8.280 nan 0.000 0.505 46 F N -1.077 118.897 119.950 0.040 0.000 2.113 46 F HA -0.170 4.357 4.527 0.000 0.000 0.297 46 F C 2.453 178.189 175.800 -0.107 0.000 1.103 46 F CA 1.516 59.480 58.000 -0.059 0.000 1.248 46 F CB -1.264 37.778 39.000 0.070 0.000 0.999 46 F HN -0.119 nan 8.300 nan 0.000 0.475 47 V N 0.081 120.071 119.914 0.128 0.000 2.358 47 V HA -0.279 3.841 4.120 0.000 0.000 0.246 47 V C 2.594 178.668 176.094 -0.033 0.000 1.047 47 V CA 1.656 63.980 62.300 0.040 0.000 1.035 47 V CB -1.380 30.469 31.823 0.042 0.000 0.658 47 V HN 0.357 nan 8.190 nan 0.000 0.452 48 A N 0.142 122.919 122.820 -0.071 0.000 1.865 48 A HA -0.313 4.007 4.320 0.000 0.000 0.217 48 A C 2.337 179.837 177.584 -0.140 0.000 1.191 48 A CA 2.435 54.409 52.037 -0.104 0.000 0.623 48 A CB -0.567 18.358 19.000 -0.125 0.000 0.826 48 A HN 0.541 nan 8.150 nan 0.000 0.444 49 K N -0.491 119.771 120.400 -0.229 0.000 2.063 49 K HA -0.118 4.202 4.320 0.000 0.000 0.208 49 K C 1.865 178.391 176.600 -0.123 0.000 1.048 49 K CA 1.685 57.832 56.287 -0.234 0.000 0.928 49 K CB -0.319 31.947 32.500 -0.390 0.000 0.713 49 K HN 0.272 nan 8.250 nan 0.000 0.442 50 V N 1.450 121.314 119.914 -0.084 0.000 2.453 50 V HA -0.152 3.968 4.120 0.000 0.000 0.247 50 V C 2.022 178.077 176.094 -0.065 0.000 1.048 50 V CA 1.310 63.575 62.300 -0.059 0.000 1.049 50 V CB -0.314 31.484 31.823 -0.042 0.000 0.672 50 V HN 0.468 nan 8.190 nan 0.000 0.457 51 L N 0.399 121.583 121.223 -0.066 0.000 2.042 51 L HA -0.180 4.160 4.340 0.000 0.000 0.210 51 L C 2.462 179.300 176.870 -0.054 0.000 1.076 51 L CA 2.916 57.720 54.840 -0.060 0.000 0.749 51 L CB -1.074 40.953 42.059 -0.053 0.000 0.893 51 L HN 0.501 nan 8.230 nan 0.000 0.432 52 E N -0.087 120.076 120.200 -0.061 0.000 2.051 52 E HA -0.217 4.133 4.350 0.000 0.000 0.192 52 E C 2.421 178.996 176.600 -0.042 0.000 0.991 52 E CA 1.730 58.099 56.400 -0.052 0.000 0.799 52 E CB -0.212 29.447 29.700 -0.067 0.000 0.748 52 E HN 0.524 nan 8.360 nan 0.000 0.449 53 S N -0.698 114.974 115.700 -0.046 0.000 2.402 53 S HA -0.058 4.412 4.470 0.000 0.000 0.229 53 S C 2.049 176.633 174.600 -0.027 0.000 1.021 53 S CA 1.133 59.313 58.200 -0.034 0.000 0.974 53 S CB -0.386 62.793 63.200 -0.036 0.000 0.800 53 S HN 0.375 nan 8.310 nan 0.000 0.484 54 A N 1.241 124.038 122.820 -0.039 0.000 1.978 54 A HA 0.136 4.456 4.320 0.000 0.000 0.220 54 A C 2.438 180.006 177.584 -0.026 0.000 1.170 54 A CA 1.895 53.906 52.037 -0.043 0.000 0.636 54 A CB -1.298 17.665 19.000 -0.063 0.000 0.810 54 A HN 0.811 nan 8.150 nan 0.000 0.448 55 A N -0.224 122.585 122.820 -0.018 0.000 1.854 55 A HA 0.249 4.569 4.320 0.000 0.000 0.214 55 A C 2.542 180.132 177.584 0.010 0.000 1.192 55 A CA 1.868 53.903 52.037 -0.003 0.000 0.611 55 A CB -1.159 17.839 19.000 -0.004 0.000 0.832 55 A HN 1.087 nan 8.150 nan 0.000 0.442 56 A N 0.630 123.453 122.820 0.005 0.000 1.892 56 A HA -0.291 4.029 4.320 0.000 0.000 0.218 56 A C 1.884 179.488 177.584 0.033 0.000 1.188 56 A CA 2.015 54.059 52.037 0.012 0.000 0.631 56 A CB -1.098 17.903 19.000 0.001 0.000 0.822 56 A HN 0.746 nan 8.150 nan 0.000 0.447 57 N N -0.071 118.654 118.700 0.042 0.000 2.166 57 N HA -0.049 4.691 4.740 0.000 0.000 0.186 57 N C 1.945 177.566 175.510 0.184 0.000 1.019 57 N CA 0.898 54.008 53.050 0.100 0.000 0.856 57 N CB -0.261 38.279 38.487 0.088 0.000 0.993 57 N HN 0.530 nan 8.380 nan 0.000 0.426 58 A N 0.780 123.656 122.820 0.093 0.000 1.902 58 A HA -0.095 4.225 4.320 0.000 0.000 0.217 58 A C 2.380 180.034 177.584 0.116 0.000 1.181 58 A CA 1.254 53.343 52.037 0.086 0.000 0.623 58 A CB -0.617 18.398 19.000 0.025 0.000 0.818 58 A HN 0.094 nan 8.150 nan 0.000 0.443 59 V N 0.383 120.341 119.914 0.073 0.000 2.283 59 V HA -0.129 3.991 4.120 0.000 0.000 0.239 59 V C 1.651 177.769 176.094 0.040 0.000 1.035 59 V CA 1.893 64.223 62.300 0.050 0.000 1.018 59 V CB -0.876 30.964 31.823 0.028 0.000 0.658 59 V HN 0.518 nan 8.190 nan 0.000 0.459 60 N N 0.855 119.573 118.700 0.030 0.000 2.515 60 N HA -0.021 4.719 4.740 0.000 0.000 0.191 60 N C 0.581 176.077 175.510 -0.024 0.000 1.182 60 N CA 0.637 53.689 53.050 0.004 0.000 0.879 60 N CB -0.211 38.277 38.487 0.001 0.000 0.984 60 N HN 0.621 nan 8.380 nan 0.000 0.453 61 N N -2.379 116.302 118.700 -0.032 0.000 1.938 61 N HA 0.117 4.857 4.740 0.000 0.000 0.225 61 N C -0.456 174.776 175.510 -0.464 0.000 1.400 61 N CA -0.054 52.871 53.050 -0.208 0.000 0.772 61 N CB 0.554 38.913 38.487 -0.213 0.000 1.124 61 N HN 0.148 nan 8.380 nan 0.000 0.513 62 H N -0.359 118.710 119.070 -0.001 0.000 3.124 62 H HA 0.106 4.662 4.556 0.000 0.000 0.250 62 H C -0.534 174.796 175.328 0.004 0.000 1.184 62 H CA -0.112 55.937 56.048 0.002 0.000 1.013 62 H CB 0.222 29.986 29.762 0.004 0.000 1.891 62 H HN 0.219 nan 8.280 nan 0.000 0.687 63 D N -0.840 119.601 120.400 0.068 0.000 3.059 63 D HA -0.297 4.344 4.640 0.000 0.000 0.222 63 D C -0.208 176.122 176.300 0.049 0.000 1.185 63 D CA 1.046 55.071 54.000 0.042 0.000 0.904 63 D CB -1.551 39.265 40.800 0.027 0.000 1.122 63 D HN 0.358 nan 8.370 nan 0.000 0.410 64 M N -0.096 119.547 119.600 0.071 0.000 2.202 64 M HA 0.340 4.820 4.480 0.000 0.000 0.316 64 M C 0.320 176.641 176.300 0.036 0.000 1.138 64 M CA -0.204 55.128 55.300 0.053 0.000 1.151 64 M CB 0.818 33.455 32.600 0.061 0.000 1.422 64 M HN 0.038 nan 8.290 nan 0.000 0.471 65 L N 1.228 122.466 121.223 0.026 0.000 2.287 65 L HA 0.237 4.577 4.340 0.000 0.000 0.287 65 L C 1.216 178.099 176.870 0.021 0.000 1.022 65 L CA -0.296 54.554 54.840 0.017 0.000 0.814 65 L CB 1.317 43.379 42.059 0.004 0.000 1.217 65 L HN 0.837 nan 8.230 nan 0.000 0.420 66 E N 1.856 122.068 120.200 0.020 0.000 2.147 66 E HA -0.251 4.099 4.350 0.000 0.000 0.199 66 E C 0.606 177.220 176.600 0.023 0.000 1.005 66 E CA 1.712 58.125 56.400 0.022 0.000 0.810 66 E CB 0.351 30.061 29.700 0.016 0.000 0.736 66 E HN 0.673 nan 8.360 nan 0.000 0.460 67 D N -0.458 119.951 120.400 0.016 0.000 2.363 67 D HA -0.086 4.554 4.640 0.000 0.000 0.226 67 D C 1.279 177.587 176.300 0.013 0.000 1.020 67 D CA 0.696 54.704 54.000 0.013 0.000 0.892 67 D CB 0.057 40.860 40.800 0.006 0.000 0.900 67 D HN 0.442 nan 8.370 nan 0.000 0.531 68 R N -0.264 120.245 120.500 0.016 0.000 2.549 68 R HA 0.160 4.501 4.340 0.000 0.000 0.361 68 R C -0.023 176.297 176.300 0.033 0.000 0.969 68 R CA -0.356 55.747 56.100 0.005 0.000 1.158 68 R CB -0.171 30.112 30.300 -0.029 0.000 1.456 68 R HN -0.074 nan 8.270 nan 0.000 0.540 69 L N -0.387 120.882 121.223 0.077 0.000 2.352 69 L HA 0.654 4.994 4.340 0.000 0.000 0.269 69 L C -0.053 176.972 176.870 0.259 0.000 1.034 69 L CA -1.566 53.374 54.840 0.166 0.000 0.806 69 L CB 0.122 42.254 42.059 0.121 0.000 1.244 69 L HN 0.183 nan 8.230 nan 0.000 0.447 70 Y N -1.965 118.341 120.300 0.010 0.000 2.974 70 Y HA 0.847 5.397 4.550 0.000 0.000 0.310 70 Y C -0.932 174.969 175.900 0.001 0.000 1.526 70 Y CA -1.691 56.415 58.100 0.010 0.000 1.087 70 Y CB 1.419 39.891 38.460 0.019 0.000 1.404 70 Y HN 0.208 nan 8.280 nan 0.000 0.491 71 V N 2.803 122.536 119.914 -0.302 0.000 2.247 71 V HA 0.136 4.256 4.120 0.000 0.000 0.262 71 V C 0.960 176.662 176.094 -0.653 0.000 1.096 71 V CA -0.306 61.766 62.300 -0.380 0.000 0.895 71 V CB 0.144 31.872 31.823 -0.159 0.000 1.141 71 V HN 0.788 nan 8.190 nan 0.000 0.478 72 K N 4.147 124.031 120.400 -0.861 0.000 2.059 72 K HA -0.056 4.264 4.320 0.000 0.000 0.212 72 K C 0.589 177.027 176.600 -0.270 0.000 1.050 72 K CA 1.937 57.837 56.287 -0.645 0.000 0.927 72 K CB 0.076 32.369 32.500 -0.346 0.000 0.714 72 K HN 0.787 nan 8.250 nan 0.000 0.447 73 A N -2.119 120.589 122.820 -0.186 0.000 2.567 73 A HA 0.730 5.050 4.320 0.000 0.000 0.291 73 A C -1.656 175.896 177.584 -0.052 0.000 1.048 73 A CA -0.533 51.469 52.037 -0.058 0.000 0.661 73 A CB 0.716 19.731 19.000 0.026 0.000 1.288 73 A HN 0.537 nan 8.150 nan 0.000 0.424 74 A N -0.320 122.508 122.820 0.014 0.000 2.597 74 A HA 0.952 5.272 4.320 0.000 0.000 0.292 74 A C -1.325 176.285 177.584 0.044 0.000 1.057 74 A CA 0.105 52.078 52.037 -0.107 0.000 0.674 74 A CB 0.888 19.818 19.000 -0.117 0.000 1.278 74 A HN 2.496 nan 8.150 nan 0.000 0.416 75 Y N -2.379 117.917 120.300 -0.007 0.000 2.661 75 Y HA 0.627 5.177 4.550 0.000 0.000 0.339 75 Y C -1.358 174.551 175.900 0.015 0.000 1.186 75 Y CA -1.094 57.008 58.100 0.003 0.000 1.137 75 Y CB 0.599 39.060 38.460 0.001 0.000 1.354 75 Y HN 1.267 nan 8.280 nan 0.000 0.469 76 V N 2.325 122.362 119.914 0.205 0.000 2.630 76 V HA 0.630 4.750 4.120 0.000 0.000 0.305 76 V C -1.187 175.030 176.094 0.206 0.000 1.046 76 V CA -0.191 62.199 62.300 0.150 0.000 0.934 76 V CB 1.700 33.565 31.823 0.070 0.000 1.003 76 V HN 0.911 nan 8.190 nan 0.000 0.451 77 D N 3.074 123.587 120.400 0.187 0.000 2.433 77 D HA 0.331 4.971 4.640 0.000 0.000 0.236 77 D C -0.957 175.321 176.300 -0.037 0.000 1.026 77 D CA -0.316 53.758 54.000 0.123 0.000 0.884 77 D CB 2.351 43.284 40.800 0.221 0.000 1.384 77 D HN 0.762 nan 8.370 nan 0.000 0.477 78 E N 0.574 120.721 120.200 -0.089 0.000 2.194 78 E HA 0.479 4.829 4.350 0.000 0.000 0.284 78 E C -0.074 176.330 176.600 -0.327 0.000 1.035 78 E CA -0.514 55.778 56.400 -0.180 0.000 0.836 78 E CB 0.816 30.451 29.700 -0.108 0.000 1.070 78 E HN 0.489 nan 8.360 nan 0.000 0.401 79 G N 4.344 112.828 108.800 -0.526 0.000 2.568 79 G HA2 0.400 4.360 3.960 0.000 0.000 0.293 79 G HA3 0.400 4.360 3.960 0.000 0.000 0.293 79 G C -2.439 172.276 174.900 -0.308 0.000 1.347 79 G CA -1.279 43.471 45.100 -0.583 0.000 1.039 79 G HN 0.445 nan 8.290 nan 0.000 0.523 80 P HA 0.326 nan 4.420 nan 0.000 0.267 80 P C -0.451 176.736 177.300 -0.189 0.000 1.201 80 P CA 0.135 63.114 63.100 -0.201 0.000 0.775 80 P CB 0.774 32.338 31.700 -0.226 0.000 0.854 81 A N 2.482 125.224 122.820 -0.130 0.000 2.324 81 A HA 0.559 4.879 4.320 0.000 0.000 0.330 81 A C -0.982 176.550 177.584 -0.086 0.000 1.165 81 A CA -0.523 51.451 52.037 -0.105 0.000 0.813 81 A CB 0.269 19.221 19.000 -0.080 0.000 1.197 81 A HN 0.390 nan 8.150 nan 0.000 0.484 82 L N 2.747 123.925 121.223 -0.075 0.000 2.268 82 L HA 0.268 4.608 4.340 0.000 0.000 0.289 82 L C 0.404 177.249 176.870 -0.040 0.000 1.064 82 L CA 0.492 55.300 54.840 -0.055 0.000 0.824 82 L CB 0.285 42.316 42.059 -0.048 0.000 1.202 82 L HN 0.594 nan 8.230 nan 0.000 0.433 83 K N 4.627 125.006 120.400 -0.035 0.000 2.249 83 K HA 0.561 4.882 4.320 0.000 0.000 0.280 83 K C -0.264 176.324 176.600 -0.020 0.000 1.033 83 K CA -0.659 55.612 56.287 -0.027 0.000 0.946 83 K CB 1.110 33.596 32.500 -0.024 0.000 1.005 83 K HN 0.349 nan 8.250 nan 0.000 0.469 84 R N 1.264 121.754 120.500 -0.017 0.000 2.673 84 R HA 0.249 4.589 4.340 0.000 0.000 0.281 84 R C -0.227 176.066 176.300 -0.010 0.000 0.991 84 R CA -0.840 55.253 56.100 -0.013 0.000 0.896 84 R CB 1.566 31.859 30.300 -0.012 0.000 1.201 84 R HN 0.575 nan 8.270 nan 0.000 0.457 85 V N 0.087 119.996 119.914 -0.008 0.000 3.441 85 V HA 0.540 4.660 4.120 0.000 0.000 0.300 85 V C -0.186 175.904 176.094 -0.006 0.000 1.091 85 V CA -0.550 61.746 62.300 -0.007 0.000 1.099 85 V CB 0.713 32.533 31.823 -0.005 0.000 1.138 85 V HN 0.611 nan 8.190 nan 0.000 0.471 86 L N 1.745 122.965 121.223 -0.005 0.000 2.753 86 L HA 0.617 4.957 4.340 0.000 0.000 0.259 86 L C -2.939 173.928 176.870 -0.004 0.000 0.958 86 L CA -1.442 53.395 54.840 -0.005 0.000 0.955 86 L CB 1.396 43.452 42.059 -0.005 0.000 1.317 86 L HN 0.591 nan 8.230 nan 0.000 0.436 87 P HA 0.323 nan 4.420 nan 0.000 0.262 87 P C -0.954 176.345 177.300 -0.003 0.000 1.199 87 P CA 0.138 63.236 63.100 -0.003 0.000 0.763 87 P CB 0.521 32.220 31.700 -0.002 0.000 0.790 88 R N 2.868 123.366 120.500 -0.003 0.000 2.803 88 R HA 0.734 5.074 4.340 0.000 0.000 0.276 88 R C -0.574 175.725 176.300 -0.002 0.000 0.978 88 R CA -1.030 55.069 56.100 -0.002 0.000 0.939 88 R CB 1.155 31.453 30.300 -0.003 0.000 1.179 88 R HN 0.463 nan 8.270 nan 0.000 0.472 89 A N 2.149 124.968 122.820 -0.002 0.000 2.561 89 A HA 0.163 4.483 4.320 0.000 0.000 0.234 89 A C -0.040 177.543 177.584 -0.002 0.000 1.055 89 A CA 0.600 52.636 52.037 -0.002 0.000 0.756 89 A CB -0.058 18.942 19.000 -0.001 0.000 0.986 89 A HN 0.896 nan 8.150 nan 0.000 0.505 90 R N 0.460 120.959 120.500 -0.002 0.000 3.951 90 R HA -0.259 4.081 4.340 0.000 0.000 0.352 90 R C 1.190 177.489 176.300 -0.002 0.000 1.178 90 R CA 1.159 57.258 56.100 -0.001 0.000 0.949 90 R CB -2.084 28.215 30.300 -0.002 0.000 1.452 90 R HN 2.496 nan 8.270 nan 0.000 0.540 91 G N 0.128 108.927 108.800 -0.002 0.000 2.279 91 G HA2 -0.357 3.603 3.960 0.000 0.000 0.223 91 G HA3 -0.357 3.603 3.960 0.000 0.000 0.223 91 G C 0.144 175.043 174.900 -0.002 0.000 1.015 91 G CA 0.135 45.234 45.100 -0.002 0.000 0.621 91 G HN 0.355 nan 8.290 nan 0.000 0.506 92 R N 1.096 121.594 120.500 -0.002 0.000 2.566 92 R HA 0.428 4.768 4.340 0.000 0.000 0.273 92 R C 0.313 176.611 176.300 -0.003 0.000 0.981 92 R CA 0.781 56.880 56.100 -0.003 0.000 1.091 92 R CB 0.366 30.665 30.300 -0.003 0.000 0.924 92 R HN 0.850 nan 8.270 nan 0.000 0.411 93 A N 3.309 126.127 122.820 -0.004 0.000 2.330 93 A HA 0.351 4.671 4.320 0.000 0.000 0.313 93 A C -1.134 176.447 177.584 -0.005 0.000 1.124 93 A CA -0.983 51.051 52.037 -0.004 0.000 0.774 93 A CB 1.045 20.042 19.000 -0.004 0.000 1.198 93 A HN 0.618 nan 8.150 nan 0.000 0.465 94 D N 1.941 122.338 120.400 -0.005 0.000 2.248 94 D HA 0.455 5.095 4.640 0.000 0.000 0.246 94 D C 0.076 176.371 176.300 -0.008 0.000 1.027 94 D CA -0.002 53.994 54.000 -0.006 0.000 0.853 94 D CB 1.809 42.605 40.800 -0.006 0.000 1.243 94 D HN 0.610 nan 8.370 nan 0.000 0.462 95 I N -0.720 119.845 120.570 -0.009 0.000 2.312 95 I HA 0.444 4.614 4.170 0.000 0.000 0.291 95 I C -0.395 175.715 176.117 -0.013 0.000 1.031 95 I CA -0.763 60.530 61.300 -0.011 0.000 1.293 95 I CB 0.688 38.681 38.000 -0.012 0.000 1.403 95 I HN 0.106 nan 8.210 nan 0.000 0.484 96 I N 6.479 127.041 120.570 -0.013 0.000 2.396 96 I HA 0.298 4.468 4.170 0.000 0.000 0.292 96 I C -0.111 175.994 176.117 -0.019 0.000 0.999 96 I CA -0.135 61.156 61.300 -0.014 0.000 1.310 96 I CB 0.897 38.890 38.000 -0.012 0.000 1.404 96 I HN 0.581 nan 8.210 nan 0.000 0.496 97 K N 7.275 127.662 120.400 -0.022 0.000 2.334 97 K HA 0.301 4.621 4.320 0.000 0.000 0.265 97 K C -0.721 175.860 176.600 -0.032 0.000 1.039 97 K CA -0.559 55.711 56.287 -0.030 0.000 0.920 97 K CB 0.747 33.228 32.500 -0.033 0.000 1.160 97 K HN 0.439 nan 8.250 nan 0.000 0.451 98 K N 4.368 124.747 120.400 -0.035 0.000 2.171 98 K HA 0.137 4.457 4.320 0.000 0.000 0.274 98 K C 0.127 176.693 176.600 -0.057 0.000 1.110 98 K CA -0.098 56.166 56.287 -0.038 0.000 0.952 98 K CB 0.627 33.108 32.500 -0.031 0.000 1.309 98 K HN 0.297 nan 8.250 nan 0.000 0.414 99 R N 0.626 121.089 120.500 -0.062 0.000 2.652 99 R HA 0.239 4.579 4.340 0.000 0.000 0.271 99 R C 0.507 176.743 176.300 -0.106 0.000 1.129 99 R CA -0.130 55.919 56.100 -0.085 0.000 1.200 99 R CB 0.802 31.056 30.300 -0.077 0.000 1.146 99 R HN 0.330 nan 8.270 nan 0.000 0.581 100 T N -0.796 113.673 114.554 -0.141 0.000 2.865 100 T HA 0.459 4.809 4.350 0.000 0.000 0.294 100 T C -1.092 173.501 174.700 -0.179 0.000 1.119 100 T CA -0.478 61.526 62.100 -0.159 0.000 1.007 100 T CB 1.640 70.393 68.868 -0.191 0.000 1.225 100 T HN 0.488 nan 8.240 nan 0.000 0.515 101 S N 0.303 115.919 115.700 -0.142 0.000 2.599 101 S HA 0.521 4.991 4.470 0.000 0.000 0.287 101 S C -1.394 173.236 174.600 0.050 0.000 1.105 101 S CA -0.683 57.453 58.200 -0.107 0.000 0.899 101 S CB 1.137 64.287 63.200 -0.083 0.000 1.100 101 S HN 0.760 nan 8.310 nan 0.000 0.482 102 H N 0.880 119.959 119.070 0.016 0.000 2.423 102 H HA 0.340 4.896 4.556 0.000 0.000 0.237 102 H C -0.948 174.386 175.328 0.010 0.000 1.391 102 H CA -0.661 55.411 56.048 0.041 0.000 1.453 102 H CB 0.164 29.975 29.762 0.082 0.000 1.484 102 H HN 0.288 nan 8.280 nan 0.000 0.505 103 I N 2.382 123.003 120.570 0.085 0.000 2.587 103 I HA -0.022 4.148 4.170 0.000 0.000 0.284 103 I C 0.646 176.702 176.117 -0.103 0.000 1.134 103 I CA 0.787 62.081 61.300 -0.009 0.000 1.410 103 I CB 0.640 38.638 38.000 -0.004 0.000 1.392 103 I HN 0.397 nan 8.210 nan 0.000 0.545 104 T N 5.894 120.281 114.554 -0.279 0.000 2.841 104 T HA 0.721 5.072 4.350 0.000 0.000 0.283 104 T C -0.536 173.890 174.700 -0.456 0.000 1.000 104 T CA -0.569 61.259 62.100 -0.453 0.000 0.977 104 T CB 1.631 69.957 68.868 -0.903 0.000 0.979 104 T HN 0.225 nan 8.240 nan 0.000 0.446 105 V N 4.480 124.217 119.914 -0.295 0.000 2.686 105 V HA 0.639 4.759 4.120 0.000 0.000 0.306 105 V C -0.490 175.495 176.094 -0.182 0.000 1.065 105 V CA -1.057 61.110 62.300 -0.221 0.000 0.894 105 V CB 1.729 33.467 31.823 -0.142 0.000 1.004 105 V HN 0.913 nan 8.190 nan 0.000 0.424 106 I N 2.326 122.797 120.570 -0.165 0.000 2.499 106 I HA 0.713 4.883 4.170 0.000 0.000 0.288 106 I C -1.345 174.676 176.117 -0.160 0.000 1.048 106 I CA -0.678 60.539 61.300 -0.138 0.000 1.062 106 I CB 1.724 39.662 38.000 -0.103 0.000 1.238 106 I HN 0.303 nan 8.210 nan 0.000 0.426 107 L N 5.175 126.315 121.223 -0.139 0.000 2.472 107 L HA 0.978 5.318 4.340 0.000 0.000 0.256 107 L C 0.711 177.518 176.870 -0.105 0.000 1.111 107 L CA -0.326 54.435 54.840 -0.133 0.000 0.800 107 L CB 1.280 43.303 42.059 -0.059 0.000 1.286 107 L HN 0.939 nan 8.230 nan 0.000 0.479 108 G N -1.048 107.761 108.800 0.014 0.000 2.667 108 G HA2 0.426 4.386 3.960 0.000 0.000 0.294 108 G HA3 0.426 4.386 3.960 0.000 0.000 0.294 108 G C -1.433 173.676 174.900 0.350 0.000 1.467 108 G CA -0.632 44.574 45.100 0.177 0.000 0.852 108 G HN 0.287 nan 8.290 nan 0.000 0.521 109 E N 0.892 121.212 120.200 0.200 0.000 2.384 109 E HA 0.100 4.450 4.350 0.000 0.000 0.266 109 E C 0.698 177.328 176.600 0.050 0.000 1.012 109 E CA -0.263 56.203 56.400 0.110 0.000 0.901 109 E CB 2.162 31.895 29.700 0.055 0.000 0.967 109 E HN 0.482 nan 8.360 nan 0.000 0.435 110 K N 3.153 123.509 120.400 -0.074 0.000 1.993 110 K HA -0.111 4.209 4.320 0.000 0.000 0.222 110 K C 1.304 177.884 176.600 -0.033 0.000 1.021 110 K CA 1.542 57.701 56.287 -0.213 0.000 1.023 110 K CB -0.082 32.375 32.500 -0.071 0.000 0.799 110 K HN 0.759 nan 8.250 nan 0.000 0.444 111 H N -3.341 115.651 119.070 -0.131 0.000 4.229 111 H HA 0.655 5.211 4.556 0.000 0.000 0.422 111 H C 0.020 175.319 175.328 -0.048 0.000 1.416 111 H CA -0.427 55.572 56.048 -0.082 0.000 0.985 111 H CB 0.373 30.084 29.762 -0.085 0.000 1.019 111 H HN 0.439 nan 8.280 nan 0.000 0.780 112 G N 0.000 108.687 108.800 -0.188 0.000 5.446 112 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 44.985 45.100 -0.191 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925