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 3pn9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKLQQILTYL ESEKLDVAVV SDPVTINYLT GFYSDPHERQ XFLFVLADQE DATA SEQUENCE PLLFVPALEV ERASSTVSFP VVGYVDSENP WQKIKHALPQ LDFKRVAVEF DATA SEQUENCE DNLILTKYHG LKTVFETAEF DNLTPRIQRX RLIK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.581 174.600 -0.032 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 K N 1.243 121.600 120.400 -0.073 0.000 2.032 3 K HA -0.054 4.268 4.320 0.003 0.000 0.209 3 K C 1.757 178.326 176.600 -0.053 0.000 1.048 3 K CA 1.608 57.836 56.287 -0.099 0.000 0.927 3 K CB -0.306 32.049 32.500 -0.242 0.000 0.712 3 K HN 0.494 nan 8.250 nan 0.000 0.441 4 L N 0.969 122.166 121.223 -0.044 0.000 2.079 4 L HA -0.239 4.102 4.340 0.003 0.000 0.210 4 L C 2.680 179.539 176.870 -0.017 0.000 1.081 4 L CA 1.075 55.893 54.840 -0.036 0.000 0.752 4 L CB -0.357 41.667 42.059 -0.058 0.000 0.896 4 L HN 0.260 nan 8.230 nan 0.000 0.433 5 Q N -0.192 119.603 119.800 -0.008 0.000 2.124 5 Q HA -0.228 4.114 4.340 0.003 0.000 0.202 5 Q C 2.198 178.209 176.000 0.018 0.000 0.977 5 Q CA 1.538 57.344 55.803 0.006 0.000 0.850 5 Q CB -0.131 28.612 28.738 0.008 0.000 0.901 5 Q HN 0.624 nan 8.270 nan 0.000 0.429 6 Q N -0.336 119.472 119.800 0.014 0.000 2.119 6 Q HA -0.092 4.250 4.340 0.003 0.000 0.201 6 Q C 2.059 178.093 176.000 0.058 0.000 0.972 6 Q CA 0.619 56.440 55.803 0.030 0.000 0.847 6 Q CB 0.047 28.793 28.738 0.013 0.000 0.903 6 Q HN 0.293 nan 8.270 nan 0.000 0.433 7 I N 0.980 121.576 120.570 0.043 0.000 2.151 7 I HA -0.295 3.876 4.170 0.003 0.000 0.243 7 I C 2.249 178.446 176.117 0.132 0.000 1.080 7 I CA 1.518 62.872 61.300 0.089 0.000 1.339 7 I CB -1.219 36.813 38.000 0.054 0.000 1.039 7 I HN 0.298 nan 8.210 nan 0.000 0.409 8 L N 0.126 121.391 121.223 0.070 0.000 2.043 8 L HA -0.250 4.091 4.340 0.003 0.000 0.212 8 L C 2.533 179.438 176.870 0.058 0.000 1.075 8 L CA 1.816 56.688 54.840 0.053 0.000 0.752 8 L CB -1.032 41.043 42.059 0.026 0.000 0.891 8 L HN 0.264 nan 8.230 nan 0.000 0.432 9 T N -1.571 113.024 114.554 0.069 0.000 2.821 9 T HA -0.234 4.118 4.350 0.003 0.000 0.267 9 T C 1.659 176.417 174.700 0.096 0.000 1.046 9 T CA 1.176 63.314 62.100 0.064 0.000 1.139 9 T CB -0.351 68.554 68.868 0.062 0.000 0.871 9 T HN 0.308 nan 8.240 nan 0.000 0.454 10 Y N 1.980 122.278 120.300 -0.004 0.000 2.181 10 Y HA -0.050 4.501 4.550 0.002 0.000 0.288 10 Y C 1.940 177.834 175.900 -0.011 0.000 1.146 10 Y CA 0.967 59.063 58.100 -0.007 0.000 1.164 10 Y CB -0.552 37.906 38.460 -0.003 0.000 0.982 10 Y HN 0.124 nan 8.280 nan 0.000 0.515 11 L N -0.002 121.208 121.223 -0.021 0.000 2.083 11 L HA -0.202 4.140 4.340 0.003 0.000 0.209 11 L C 2.471 179.259 176.870 -0.137 0.000 1.083 11 L CA 1.823 56.591 54.840 -0.120 0.000 0.752 11 L CB -0.693 41.359 42.059 -0.011 0.000 0.899 11 L HN 0.225 nan 8.230 nan 0.000 0.433 12 E N 0.901 121.055 120.200 -0.076 0.000 2.051 12 E HA -0.212 4.140 4.350 0.003 0.000 0.192 12 E C 2.230 178.775 176.600 -0.092 0.000 0.991 12 E CA 2.000 58.362 56.400 -0.063 0.000 0.799 12 E CB -0.208 29.475 29.700 -0.028 0.000 0.748 12 E HN 0.432 nan 8.360 nan 0.000 0.449 13 S N -0.356 115.280 115.700 -0.107 0.000 2.428 13 S HA -0.043 4.429 4.470 0.003 0.000 0.230 13 S C 1.380 175.872 174.600 -0.180 0.000 1.014 13 S CA 0.848 58.978 58.200 -0.115 0.000 0.957 13 S CB -0.189 62.970 63.200 -0.068 0.000 0.784 13 S HN 0.241 nan 8.310 nan 0.000 0.499 14 E N 1.165 121.177 120.200 -0.312 0.000 2.463 14 E HA 0.180 4.532 4.350 0.003 0.000 0.193 14 E C -0.363 176.113 176.600 -0.207 0.000 1.041 14 E CA -0.067 56.149 56.400 -0.307 0.000 0.879 14 E CB -0.052 29.323 29.700 -0.541 0.000 0.997 14 E HN 0.611 nan 8.360 nan 0.000 0.478 15 K N 0.578 120.880 120.400 -0.162 0.000 3.096 15 K HA -0.176 4.145 4.320 0.003 0.000 0.266 15 K C -0.297 176.234 176.600 -0.116 0.000 1.043 15 K CA 0.259 56.477 56.287 -0.114 0.000 0.758 15 K CB -1.831 30.617 32.500 -0.088 0.000 1.260 15 K HN 0.140 nan 8.250 nan 0.000 0.481 16 L N 0.512 121.653 121.223 -0.137 0.000 2.334 16 L HA 0.172 4.513 4.340 0.003 0.000 0.277 16 L C 1.420 178.250 176.870 -0.067 0.000 1.075 16 L CA -0.517 54.256 54.840 -0.112 0.000 0.804 16 L CB 0.877 42.859 42.059 -0.128 0.000 1.174 16 L HN 0.119 nan 8.230 nan 0.000 0.438 17 D N 0.972 121.346 120.400 -0.043 0.000 2.240 17 D HA 0.049 4.691 4.640 0.003 0.000 0.206 17 D C 0.126 176.484 176.300 0.096 0.000 0.963 17 D CA 1.029 55.047 54.000 0.030 0.000 0.863 17 D CB 1.154 42.002 40.800 0.080 0.000 0.973 17 D HN 0.197 nan 8.370 nan 0.000 0.501 18 V N -0.478 119.444 119.914 0.013 0.000 3.167 18 V HA 0.601 4.722 4.120 0.003 0.000 0.293 18 V C -1.924 174.157 176.094 -0.021 0.000 1.379 18 V CA -0.824 61.492 62.300 0.027 0.000 1.019 18 V CB 2.132 33.959 31.823 0.006 0.000 1.115 18 V HN 0.047 nan 8.190 nan 0.000 0.442 19 A N 4.401 127.250 122.820 0.048 0.000 2.330 19 A HA 0.868 5.189 4.320 0.003 0.000 0.327 19 A C -1.093 176.523 177.584 0.055 0.000 1.155 19 A CA -0.539 51.531 52.037 0.055 0.000 0.803 19 A CB 1.726 20.786 19.000 0.100 0.000 1.208 19 A HN 1.238 nan 8.150 nan 0.000 0.477 20 V N 3.427 123.367 119.914 0.043 0.000 2.378 20 V HA 0.346 4.468 4.120 0.003 0.000 0.288 20 V C -0.364 175.768 176.094 0.063 0.000 1.016 20 V CA -0.473 61.816 62.300 -0.018 0.000 0.840 20 V CB 1.354 33.198 31.823 0.036 0.000 0.994 20 V HN 0.628 nan 8.190 nan 0.000 0.431 21 V N 4.697 124.633 119.914 0.036 0.000 2.370 21 V HA 0.336 4.457 4.120 0.003 0.000 0.279 21 V C 0.959 177.152 176.094 0.165 0.000 1.029 21 V CA 0.312 62.675 62.300 0.104 0.000 0.870 21 V CB 1.419 33.290 31.823 0.080 0.000 0.984 21 V HN 1.017 nan 8.190 nan 0.000 0.451 22 S N 1.427 117.237 115.700 0.184 0.000 2.520 22 S HA 0.120 4.591 4.470 0.003 0.000 0.219 22 S C 0.466 175.070 174.600 0.007 0.000 1.028 22 S CA -0.207 58.064 58.200 0.119 0.000 0.921 22 S CB 0.223 63.584 63.200 0.267 0.000 0.844 22 S HN 0.674 nan 8.310 nan 0.000 0.495 23 D N 3.069 123.498 120.400 0.048 0.000 2.295 23 D HA 0.352 4.994 4.640 0.003 0.000 0.248 23 D C -1.981 174.330 176.300 0.017 0.000 1.154 23 D CA -2.169 51.847 54.000 0.026 0.000 0.857 23 D CB 1.706 42.535 40.800 0.047 0.000 1.117 23 D HN -0.045 nan 8.370 nan 0.000 0.468 24 P HA -0.131 nan 4.420 nan 0.000 0.219 24 P C 1.483 178.819 177.300 0.060 0.000 1.146 24 P CA 0.509 63.560 63.100 -0.081 0.000 0.808 24 P CB 0.463 32.034 31.700 -0.215 0.000 0.779 25 V N -0.708 119.273 119.914 0.112 0.000 2.358 25 V HA -0.216 3.906 4.120 0.003 0.000 0.246 25 V C 2.193 178.370 176.094 0.137 0.000 1.047 25 V CA 2.471 64.860 62.300 0.148 0.000 1.035 25 V CB -1.681 30.192 31.823 0.083 0.000 0.658 25 V HN 0.196 nan 8.190 nan 0.000 0.452 26 T N 0.186 114.807 114.554 0.110 0.000 2.821 26 T HA -0.046 4.306 4.350 0.003 0.000 0.267 26 T C 1.858 176.678 174.700 0.200 0.000 1.046 26 T CA 1.408 63.601 62.100 0.156 0.000 1.139 26 T CB -0.234 68.699 68.868 0.109 0.000 0.871 26 T HN 0.319 nan 8.240 nan 0.000 0.454 27 I N 1.861 122.520 120.570 0.150 0.000 2.208 27 I HA -0.231 3.941 4.170 0.003 0.000 0.245 27 I C 2.655 178.889 176.117 0.196 0.000 1.097 27 I CA 1.214 62.614 61.300 0.166 0.000 1.363 27 I CB -0.384 37.699 38.000 0.139 0.000 1.051 27 I HN 0.217 nan 8.210 nan 0.000 0.413 28 N N 0.577 119.390 118.700 0.188 0.000 2.142 28 N HA -0.276 4.465 4.740 0.003 0.000 0.186 28 N C 1.945 177.575 175.510 0.201 0.000 1.023 28 N CA 1.478 54.645 53.050 0.196 0.000 0.852 28 N CB -0.422 38.214 38.487 0.248 0.000 0.998 28 N HN 0.352 nan 8.380 nan 0.000 0.424 29 Y N 0.832 121.181 120.300 0.081 0.000 2.165 29 Y HA -0.093 4.458 4.550 0.002 0.000 0.286 29 Y C 1.838 177.779 175.900 0.069 0.000 1.155 29 Y CA 1.636 59.770 58.100 0.057 0.000 1.164 29 Y CB -0.322 38.161 38.460 0.038 0.000 0.978 29 Y HN 0.133 nan 8.280 nan 0.000 0.513 30 L N -1.006 120.233 121.223 0.027 0.000 2.341 30 L HA -0.021 4.321 4.340 0.003 0.000 0.214 30 L C 1.968 178.857 176.870 0.031 0.000 1.115 30 L CA 1.493 56.291 54.840 -0.069 0.000 0.820 30 L CB -0.333 41.753 42.059 0.045 0.000 0.944 30 L HN 0.382 nan 8.230 nan 0.000 0.452 31 T N -6.235 108.399 114.554 0.133 0.000 2.969 31 T HA 0.288 4.640 4.350 0.003 0.000 0.258 31 T C 1.385 176.196 174.700 0.184 0.000 0.962 31 T CA 0.509 62.745 62.100 0.225 0.000 0.903 31 T CB 1.062 70.157 68.868 0.377 0.000 1.177 31 T HN 0.255 nan 8.240 nan 0.000 0.511 32 G N 1.424 110.317 108.800 0.155 0.000 2.159 32 G HA2 -0.209 3.752 3.960 0.003 0.000 0.256 32 G HA3 -0.209 3.752 3.960 0.003 0.000 0.256 32 G C -0.231 174.790 174.900 0.203 0.000 0.977 32 G CA 0.095 45.279 45.100 0.139 0.000 0.652 32 G HN 0.695 nan 8.290 nan 0.000 0.531 33 F N 1.447 121.448 119.950 0.085 0.000 2.411 33 F HA 0.726 5.254 4.527 0.002 0.000 0.352 33 F C -0.410 175.453 175.800 0.105 0.000 1.123 33 F CA -2.497 55.545 58.000 0.070 0.000 1.044 33 F CB 0.895 39.911 39.000 0.026 0.000 1.135 33 F HN 0.152 nan 8.300 nan 0.000 0.461 34 Y N 5.265 125.070 120.300 -0.825 0.000 2.341 34 Y HA 0.604 5.155 4.550 0.003 0.000 0.338 34 Y C -0.875 174.456 175.900 -0.948 0.000 0.965 34 Y CA -0.445 57.260 58.100 -0.659 0.000 1.108 34 Y CB 1.379 39.650 38.460 -0.314 0.000 1.180 34 Y HN 0.625 nan 8.280 nan 0.000 0.458 35 S N 4.305 119.081 115.700 -1.539 0.000 2.556 35 S HA 0.306 4.777 4.470 0.003 0.000 0.271 35 S C -2.201 171.790 174.600 -1.016 0.000 1.135 35 S CA -0.840 56.720 58.200 -1.068 0.000 0.858 35 S CB 1.294 64.164 63.200 -0.550 0.000 1.114 35 S HN 0.756 nan 8.310 nan 0.000 0.468 36 D N 3.074 123.072 120.400 -0.671 0.000 2.412 36 D HA 0.428 5.070 4.640 0.003 0.000 0.224 36 D C -1.451 174.560 176.300 -0.482 0.000 1.093 36 D CA -2.050 51.628 54.000 -0.536 0.000 0.850 36 D CB 1.642 42.167 40.800 -0.457 0.000 1.046 36 D HN 0.370 nan 8.370 nan 0.000 0.507 37 P HA -0.013 nan 4.420 nan 0.000 0.249 37 P C 0.342 177.583 177.300 -0.098 0.000 1.229 37 P CA 0.157 63.146 63.100 -0.185 0.000 0.788 37 P CB 0.361 31.990 31.700 -0.118 0.000 1.072 38 H N 1.300 120.344 119.070 -0.043 0.000 1.452 38 H HA -0.204 4.354 4.556 0.003 0.000 0.090 38 H C 1.509 176.836 175.328 -0.001 0.000 0.620 38 H CA 2.133 58.171 56.048 -0.017 0.000 1.901 38 H CB -1.756 27.999 29.762 -0.011 0.000 2.257 38 H HN 0.300 nan 8.280 nan 0.000 0.961 39 E N 3.953 124.260 120.200 0.178 0.000 2.442 39 E HA 0.048 4.400 4.350 0.003 0.000 0.195 39 E C 0.713 177.379 176.600 0.109 0.000 1.030 39 E CA 0.357 56.827 56.400 0.116 0.000 0.869 39 E CB 0.169 29.930 29.700 0.102 0.000 0.857 39 E HN 0.358 nan 8.360 nan 0.000 0.505 40 R N 0.835 121.395 120.500 0.100 0.000 2.649 40 R HA 0.185 4.527 4.340 0.003 0.000 0.270 40 R C 0.671 177.040 176.300 0.115 0.000 1.105 40 R CA -0.487 55.697 56.100 0.140 0.000 1.193 40 R CB 0.534 30.879 30.300 0.075 0.000 1.120 40 R HN 0.102 nan 8.270 nan 0.000 0.561 44 L N 2.608 123.844 121.223 0.022 0.000 2.307 44 L HA 0.753 5.095 4.340 0.003 0.000 0.284 44 L C -1.620 175.140 176.870 -0.184 0.000 1.023 44 L CA -0.263 54.601 54.840 0.039 0.000 0.810 44 L CB 0.701 42.834 42.059 0.124 0.000 1.231 44 L HN 0.404 nan 8.230 nan 0.000 0.423 45 F N 4.969 125.025 119.950 0.177 0.000 2.402 45 F HA 0.512 5.041 4.527 0.003 0.000 0.355 45 F C -0.136 175.685 175.800 0.035 0.000 1.123 45 F CA -0.740 57.325 58.000 0.109 0.000 1.021 45 F CB 1.695 40.761 39.000 0.110 0.000 1.160 45 F HN 0.107 nan 8.300 nan 0.000 0.451 46 V N 5.689 125.689 119.914 0.145 0.000 2.350 46 V HA 0.385 4.506 4.120 0.003 0.000 0.276 46 V C -0.040 176.114 176.094 0.100 0.000 1.028 46 V CA -0.647 61.689 62.300 0.061 0.000 0.860 46 V CB 1.163 33.000 31.823 0.023 0.000 0.990 46 V HN 0.558 nan 8.190 nan 0.000 0.453 47 L N 3.464 124.742 121.223 0.091 0.000 2.325 47 L HA 0.576 4.918 4.340 0.003 0.000 0.278 47 L C 1.535 178.444 176.870 0.065 0.000 1.023 47 L CA -0.389 54.520 54.840 0.116 0.000 0.811 47 L CB 1.717 43.859 42.059 0.139 0.000 1.249 47 L HN 0.682 nan 8.230 nan 0.000 0.431 48 A N 1.132 123.985 122.820 0.056 0.000 1.908 48 A HA -0.171 4.150 4.320 0.003 0.000 0.218 48 A C 1.520 179.113 177.584 0.014 0.000 1.181 48 A CA 1.879 53.929 52.037 0.021 0.000 0.627 48 A CB -0.240 18.760 19.000 -0.001 0.000 0.818 48 A HN 0.856 nan 8.150 nan 0.000 0.445 49 D N -1.529 118.880 120.400 0.016 0.000 2.417 49 D HA 0.081 4.723 4.640 0.003 0.000 0.207 49 D C 1.022 177.332 176.300 0.016 0.000 1.075 49 D CA 0.457 54.462 54.000 0.008 0.000 0.851 49 D CB 0.327 41.124 40.800 -0.005 0.000 0.976 49 D HN 0.833 nan 8.370 nan 0.000 0.505 50 Q N -0.438 119.379 119.800 0.027 0.000 3.252 50 Q HA 0.429 4.770 4.340 0.003 0.000 0.324 50 Q C -0.355 175.661 176.000 0.028 0.000 0.963 50 Q CA -0.783 55.039 55.803 0.032 0.000 0.820 50 Q CB 1.246 30.010 28.738 0.044 0.000 1.497 50 Q HN -0.216 nan 8.270 nan 0.000 0.484 51 E N 1.461 121.686 120.200 0.040 0.000 2.404 51 E HA 0.195 4.547 4.350 0.003 0.000 0.261 51 E C -2.095 174.494 176.600 -0.018 0.000 1.074 51 E CA -1.594 54.822 56.400 0.027 0.000 0.917 51 E CB 0.496 30.257 29.700 0.101 0.000 0.965 51 E HN 0.305 nan 8.360 nan 0.000 0.433 52 P HA 0.062 nan 4.420 nan 0.000 0.274 52 P C -1.046 176.244 177.300 -0.016 0.000 1.260 52 P CA -0.243 62.702 63.100 -0.258 0.000 0.793 52 P CB 0.439 31.647 31.700 -0.820 0.000 1.048 53 L N 0.674 122.003 121.223 0.177 0.000 2.409 53 L HA 0.550 4.892 4.340 0.003 0.000 0.272 53 L C -1.643 175.536 176.870 0.515 0.000 0.980 53 L CA -0.898 54.177 54.840 0.392 0.000 0.826 53 L CB 1.493 43.757 42.059 0.341 0.000 1.268 53 L HN 0.093 nan 8.230 nan 0.000 0.407 54 L N 5.359 126.918 121.223 0.560 0.000 2.282 54 L HA 0.580 4.922 4.340 0.003 0.000 0.288 54 L C -1.474 175.637 176.870 0.400 0.000 1.033 54 L CA -0.005 55.116 54.840 0.468 0.000 0.807 54 L CB 1.066 43.346 42.059 0.369 0.000 1.209 54 L HN 0.639 nan 8.230 nan 0.000 0.423 55 F N 6.897 127.035 119.950 0.313 0.000 2.426 55 F HA 0.715 5.243 4.527 0.002 0.000 0.348 55 F C -0.614 175.320 175.800 0.224 0.000 1.124 55 F CA -0.434 57.745 58.000 0.299 0.000 1.008 55 F CB 1.354 40.641 39.000 0.478 0.000 1.139 55 F HN 0.444 nan 8.300 nan 0.000 0.452 56 V N 3.090 122.755 119.914 -0.416 0.000 3.181 56 V HA 0.735 4.857 4.120 0.003 0.000 0.308 56 V C -2.990 172.916 176.094 -0.313 0.000 1.214 56 V CA -2.952 59.216 62.300 -0.220 0.000 1.053 56 V CB 1.647 33.393 31.823 -0.129 0.000 1.069 56 V HN 0.572 nan 8.190 nan 0.000 0.441 57 P HA 0.289 nan 4.420 nan 0.000 0.269 57 P C 0.747 177.847 177.300 -0.334 0.000 1.215 57 P CA 0.657 63.508 63.100 -0.415 0.000 0.780 57 P CB 0.899 32.434 31.700 -0.276 0.000 0.898 58 A N 2.712 125.299 122.820 -0.387 0.000 1.940 58 A HA -0.186 4.135 4.320 0.003 0.000 0.219 58 A C 1.862 179.346 177.584 -0.167 0.000 1.176 58 A CA 1.563 53.457 52.037 -0.239 0.000 0.631 58 A CB -1.485 17.390 19.000 -0.209 0.000 0.814 58 A HN 0.492 nan 8.150 nan 0.000 0.446 59 L N -0.005 121.126 121.223 -0.155 0.000 2.261 59 L HA -0.106 4.236 4.340 0.003 0.000 0.216 59 L C 1.817 178.648 176.870 -0.065 0.000 1.114 59 L CA 1.654 56.437 54.840 -0.094 0.000 0.777 59 L CB -0.772 41.240 42.059 -0.078 0.000 0.910 59 L HN 0.424 nan 8.230 nan 0.000 0.440 60 E N -1.533 118.623 120.200 -0.074 0.000 2.479 60 E HA 0.032 4.383 4.350 0.003 0.000 0.193 60 E C 2.207 178.726 176.600 -0.135 0.000 1.049 60 E CA 0.172 56.554 56.400 -0.030 0.000 0.870 60 E CB 0.318 30.049 29.700 0.053 0.000 0.944 60 E HN 0.267 nan 8.360 nan 0.000 0.492 61 V N 1.427 121.252 119.914 -0.149 0.000 2.358 61 V HA -0.251 3.871 4.120 0.003 0.000 0.246 61 V C 2.467 178.458 176.094 -0.172 0.000 1.047 61 V CA 2.103 64.294 62.300 -0.181 0.000 1.035 61 V CB -0.288 31.453 31.823 -0.137 0.000 0.658 61 V HN 0.285 nan 8.190 nan 0.000 0.452 62 E N 0.290 120.421 120.200 -0.115 0.000 2.047 62 E HA -0.283 4.068 4.350 0.003 0.000 0.191 62 E C 2.354 178.893 176.600 -0.100 0.000 0.987 62 E CA 1.358 57.703 56.400 -0.093 0.000 0.799 62 E CB -0.088 29.577 29.700 -0.057 0.000 0.752 62 E HN 0.378 nan 8.360 nan 0.000 0.449 63 R N 0.696 121.153 120.500 -0.072 0.000 2.081 63 R HA -0.057 4.284 4.340 0.003 0.000 0.235 63 R C 2.011 178.229 176.300 -0.138 0.000 1.131 63 R CA 1.784 57.877 56.100 -0.012 0.000 0.960 63 R CB -0.824 29.556 30.300 0.134 0.000 0.856 63 R HN 0.244 nan 8.270 nan 0.000 0.436 64 A N -0.549 121.987 122.820 -0.474 0.000 1.877 64 A HA -0.111 4.211 4.320 0.003 0.000 0.216 64 A C 2.254 179.532 177.584 -0.512 0.000 1.186 64 A CA 1.920 53.365 52.037 -0.986 0.000 0.620 64 A CB -0.813 17.416 19.000 -1.284 0.000 0.822 64 A HN 0.429 nan 8.150 nan 0.000 0.443 65 S N 0.174 115.667 115.700 -0.344 0.000 2.399 65 S HA -0.101 4.371 4.470 0.003 0.000 0.231 65 S C 2.119 176.607 174.600 -0.187 0.000 1.022 65 S CA 1.429 59.482 58.200 -0.244 0.000 0.983 65 S CB -0.229 62.875 63.200 -0.161 0.000 0.803 65 S HN 0.618 nan 8.310 nan 0.000 0.480 66 S N 0.594 116.208 115.700 -0.144 0.000 2.461 66 S HA 0.004 4.475 4.470 0.003 0.000 0.228 66 S C 1.898 176.454 174.600 -0.073 0.000 1.005 66 S CA 0.839 58.989 58.200 -0.084 0.000 0.942 66 S CB -0.147 63.026 63.200 -0.045 0.000 0.776 66 S HN 0.540 nan 8.310 nan 0.000 0.514 67 T N 1.530 116.027 114.554 -0.095 0.000 2.983 67 T HA 0.154 4.506 4.350 0.003 0.000 0.250 67 T C 0.836 175.482 174.700 -0.090 0.000 1.037 67 T CA 0.659 62.744 62.100 -0.026 0.000 1.142 67 T CB 0.038 68.975 68.868 0.115 0.000 0.876 67 T HN 0.367 nan 8.240 nan 0.000 0.455 68 V N 0.396 120.163 119.914 -0.245 0.000 2.975 68 V HA 0.747 4.868 4.120 0.003 0.000 0.318 68 V C 0.997 176.849 176.094 -0.404 0.000 1.077 68 V CA -0.291 61.770 62.300 -0.399 0.000 1.000 68 V CB 1.819 33.092 31.823 -0.916 0.000 1.066 68 V HN 0.202 nan 8.190 nan 0.000 0.452 69 S N 1.142 116.629 115.700 -0.354 0.000 2.540 69 S HA 0.304 4.776 4.470 0.003 0.000 0.218 69 S C 0.364 174.894 174.600 -0.117 0.000 0.977 69 S CA -0.259 57.838 58.200 -0.171 0.000 0.918 69 S CB -0.663 62.527 63.200 -0.017 0.000 0.806 69 S HN 0.947 nan 8.310 nan 0.000 0.496 70 F N 0.554 120.517 119.950 0.021 0.000 2.461 70 F HA 0.892 5.420 4.527 0.002 0.000 0.337 70 F C -2.991 172.828 175.800 0.031 0.000 1.079 70 F CA -3.392 54.628 58.000 0.034 0.000 1.032 70 F CB -1.105 37.926 39.000 0.052 0.000 1.327 70 F HN -0.250 nan 8.300 nan 0.000 0.491 71 P HA 0.277 nan 4.420 nan 0.000 0.271 71 P C -1.112 176.299 177.300 0.185 0.000 1.216 71 P CA -0.137 63.073 63.100 0.183 0.000 0.776 71 P CB 1.230 33.048 31.700 0.197 0.000 0.881 72 V N 3.909 123.856 119.914 0.055 0.000 2.604 72 V HA 0.445 4.566 4.120 0.003 0.000 0.305 72 V C -0.110 176.012 176.094 0.047 0.000 1.043 72 V CA -0.573 61.743 62.300 0.027 0.000 0.888 72 V CB 2.367 34.112 31.823 -0.129 0.000 0.995 72 V HN 0.202 nan 8.190 nan 0.000 0.429 73 V N 2.925 122.890 119.914 0.085 0.000 2.709 73 V HA 0.858 4.979 4.120 0.003 0.000 0.308 73 V C 0.468 176.503 176.094 -0.099 0.000 1.062 73 V CA -0.152 62.195 62.300 0.078 0.000 0.901 73 V CB 2.050 34.023 31.823 0.249 0.000 1.003 73 V HN 0.996 nan 8.190 nan 0.000 0.425 74 G N 2.625 111.350 108.800 -0.125 0.000 2.597 74 G HA2 0.776 4.738 3.960 0.003 0.000 0.317 74 G HA3 0.776 4.738 3.960 0.003 0.000 0.317 74 G C -1.518 173.311 174.900 -0.119 0.000 1.230 74 G CA -0.616 44.334 45.100 -0.249 0.000 0.996 74 G HN 0.955 nan 8.290 nan 0.000 0.490 75 Y N -1.011 119.103 120.300 -0.311 0.000 2.504 75 Y HA 0.657 5.208 4.550 0.003 0.000 0.344 75 Y C -0.281 175.564 175.900 -0.091 0.000 1.023 75 Y CA -1.571 56.455 58.100 -0.123 0.000 1.020 75 Y CB 1.211 39.672 38.460 0.002 0.000 1.282 75 Y HN 0.653 nan 8.280 nan 0.000 0.454 76 V N -0.341 119.485 119.914 -0.147 0.000 3.134 76 V HA 0.361 4.483 4.120 0.003 0.000 0.313 76 V C 0.354 176.344 176.094 -0.173 0.000 1.069 76 V CA -0.350 61.812 62.300 -0.232 0.000 1.048 76 V CB 1.362 33.131 31.823 -0.089 0.000 1.119 76 V HN 0.919 nan 8.190 nan 0.000 0.461 77 D N 1.016 121.323 120.400 -0.154 0.000 2.263 77 D HA -0.107 4.535 4.640 0.003 0.000 0.208 77 D C 2.171 178.512 176.300 0.067 0.000 0.971 77 D CA 1.907 55.884 54.000 -0.038 0.000 0.867 77 D CB -0.079 40.697 40.800 -0.039 0.000 0.929 77 D HN 0.893 nan 8.370 nan 0.000 0.492 78 S N -0.743 114.988 115.700 0.051 0.000 2.603 78 S HA 0.038 4.510 4.470 0.003 0.000 0.220 78 S C 0.710 175.374 174.600 0.106 0.000 0.967 78 S CA -0.212 58.030 58.200 0.070 0.000 0.920 78 S CB 0.171 63.397 63.200 0.043 0.000 0.773 78 S HN 0.106 nan 8.310 nan 0.000 0.529 79 E N 1.890 122.189 120.200 0.166 0.000 2.283 79 E HA 0.253 4.605 4.350 0.003 0.000 0.267 79 E C -0.593 176.113 176.600 0.175 0.000 1.045 79 E CA -0.664 55.846 56.400 0.183 0.000 0.884 79 E CB 0.535 30.381 29.700 0.243 0.000 1.106 79 E HN 0.251 nan 8.360 nan 0.000 0.408 80 N N 2.796 121.550 118.700 0.089 0.000 2.414 80 N HA 0.088 4.829 4.740 0.003 0.000 0.256 80 N C -1.849 173.554 175.510 -0.178 0.000 1.029 80 N CA -1.690 51.359 53.050 -0.000 0.000 0.948 80 N CB 1.144 39.655 38.487 0.039 0.000 1.102 80 N HN 0.268 nan 8.380 nan 0.000 0.496 81 P HA -0.069 nan 4.420 nan 0.000 0.217 81 P C 0.925 177.791 177.300 -0.724 0.000 1.151 81 P CA 1.050 63.655 63.100 -0.826 0.000 0.828 81 P CB 0.039 30.887 31.700 -1.421 0.000 0.788 82 W N 0.693 121.849 121.300 -0.240 0.000 2.358 82 W HA -0.099 4.563 4.660 0.002 0.000 0.303 82 W C 2.682 178.995 176.519 -0.344 0.000 1.208 82 W CA 0.246 57.415 57.345 -0.293 0.000 1.274 82 W CB -1.317 28.017 29.460 -0.209 0.000 1.138 82 W HN -0.046 nan 8.180 nan 0.000 0.515 83 Q N 0.844 120.590 119.800 -0.091 0.000 2.119 83 Q HA -0.160 4.182 4.340 0.003 0.000 0.201 83 Q C 1.950 177.766 176.000 -0.306 0.000 0.972 83 Q CA 1.412 57.066 55.803 -0.248 0.000 0.847 83 Q CB -0.626 28.053 28.738 -0.100 0.000 0.903 83 Q HN 0.364 nan 8.270 nan 0.000 0.433 84 K N 0.680 120.991 120.400 -0.147 0.000 2.097 84 K HA -0.057 4.265 4.320 0.003 0.000 0.205 84 K C 2.044 178.545 176.600 -0.165 0.000 1.050 84 K CA 0.686 56.964 56.287 -0.014 0.000 0.938 84 K CB -0.122 32.492 32.500 0.189 0.000 0.718 84 K HN 0.078 nan 8.250 nan 0.000 0.442 85 I N 0.904 121.176 120.570 -0.496 0.000 2.179 85 I HA -0.306 3.866 4.170 0.003 0.000 0.242 85 I C 2.483 178.307 176.117 -0.488 0.000 1.088 85 I CA 1.324 62.232 61.300 -0.654 0.000 1.357 85 I CB -0.225 37.291 38.000 -0.806 0.000 1.051 85 I HN 0.209 nan 8.210 nan 0.000 0.409 86 K N 0.292 120.407 120.400 -0.475 0.000 2.063 86 K HA -0.229 4.092 4.320 0.003 0.000 0.208 86 K C 2.034 178.476 176.600 -0.263 0.000 1.048 86 K CA 1.805 57.831 56.287 -0.435 0.000 0.928 86 K CB -0.160 32.067 32.500 -0.455 0.000 0.713 86 K HN 0.493 nan 8.250 nan 0.000 0.442 87 H N -1.260 117.747 119.070 -0.105 0.000 2.462 87 H HA 0.027 4.584 4.556 0.003 0.000 0.292 87 H C 1.846 177.157 175.328 -0.029 0.000 1.049 87 H CA 0.678 56.700 56.048 -0.044 0.000 1.334 87 H CB 0.208 29.961 29.762 -0.014 0.000 1.404 87 H HN 0.301 nan 8.280 nan 0.000 0.544 88 A N 0.919 123.767 122.820 0.046 0.000 2.016 88 A HA 0.068 4.389 4.320 0.003 0.000 0.217 88 A C 1.064 178.651 177.584 0.005 0.000 1.162 88 A CA 0.208 52.276 52.037 0.052 0.000 0.662 88 A CB -0.235 18.823 19.000 0.096 0.000 0.812 88 A HN 0.153 nan 8.150 nan 0.000 0.450 89 L N 0.790 121.962 121.223 -0.086 0.000 2.466 89 L HA 0.232 4.573 4.340 0.003 0.000 0.257 89 L C -1.935 174.988 176.870 0.087 0.000 1.189 89 L CA -2.062 52.749 54.840 -0.047 0.000 0.813 89 L CB 0.303 42.260 42.059 -0.170 0.000 1.118 89 L HN 0.116 nan 8.230 nan 0.000 0.471 90 P HA -0.008 nan 4.420 nan 0.000 0.272 90 P C -1.232 176.151 177.300 0.138 0.000 1.223 90 P CA -0.318 62.853 63.100 0.118 0.000 0.784 90 P CB 0.422 32.175 31.700 0.088 0.000 0.923 91 Q N 1.892 121.725 119.800 0.055 0.000 3.181 91 Q HA 0.256 4.598 4.340 0.003 0.000 0.293 91 Q C 0.162 176.122 176.000 -0.066 0.000 1.406 91 Q CA 0.044 55.873 55.803 0.043 0.000 1.026 91 Q CB -0.594 28.166 28.738 0.036 0.000 1.630 91 Q HN 0.460 nan 8.270 nan 0.000 0.553 92 L N -0.272 120.800 121.223 -0.252 0.000 2.400 92 L HA 0.364 4.706 4.340 0.003 0.000 0.264 92 L C 0.539 177.137 176.870 -0.454 0.000 1.061 92 L CA -1.038 53.507 54.840 -0.493 0.000 0.799 92 L CB 0.629 42.128 42.059 -0.934 0.000 1.240 92 L HN 0.078 nan 8.230 nan 0.000 0.461 93 D N 0.702 120.900 120.400 -0.337 0.000 2.402 93 D HA 0.180 4.821 4.640 0.003 0.000 0.235 93 D C -0.896 175.269 176.300 -0.225 0.000 1.226 93 D CA -0.101 53.789 54.000 -0.183 0.000 0.918 93 D CB -0.083 40.651 40.800 -0.111 0.000 1.043 93 D HN 0.091 nan 8.370 nan 0.000 0.506 94 F N 3.352 123.310 119.950 0.013 0.000 2.423 94 F HA 0.244 4.773 4.527 0.002 0.000 0.356 94 F C 1.730 177.476 175.800 -0.090 0.000 1.170 94 F CA -0.355 57.618 58.000 -0.044 0.000 1.163 94 F CB 1.029 40.041 39.000 0.020 0.000 1.318 94 F HN 0.250 nan 8.300 nan 0.000 0.569 95 K N 1.943 122.353 120.400 0.016 0.000 2.186 95 K HA 0.157 4.479 4.320 0.003 0.000 0.202 95 K C 0.341 176.895 176.600 -0.076 0.000 1.052 95 K CA 0.717 56.990 56.287 -0.023 0.000 0.965 95 K CB 0.354 32.833 32.500 -0.037 0.000 0.746 95 K HN 0.431 nan 8.250 nan 0.000 0.457 96 R N 0.714 121.149 120.500 -0.109 0.000 2.514 96 R HA 0.385 4.726 4.340 0.003 0.000 0.296 96 R C -1.538 174.617 176.300 -0.242 0.000 1.012 96 R CA -0.468 55.533 56.100 -0.164 0.000 0.897 96 R CB 2.423 32.659 30.300 -0.107 0.000 1.184 96 R HN -0.170 nan 8.270 nan 0.000 0.440 97 V N 1.550 121.231 119.914 -0.388 0.000 2.823 97 V HA 0.759 4.880 4.120 0.003 0.000 0.312 97 V C -0.499 175.463 176.094 -0.220 0.000 1.072 97 V CA -0.875 61.152 62.300 -0.455 0.000 0.937 97 V CB 2.046 33.299 31.823 -0.950 0.000 1.013 97 V HN 0.888 nan 8.190 nan 0.000 0.430 98 A N 3.354 126.126 122.820 -0.080 0.000 2.330 98 A HA 0.949 5.271 4.320 0.003 0.000 0.327 98 A C -0.609 177.060 177.584 0.141 0.000 1.155 98 A CA -0.507 51.567 52.037 0.062 0.000 0.803 98 A CB 1.647 20.702 19.000 0.092 0.000 1.208 98 A HN 1.467 nan 8.150 nan 0.000 0.477 99 V N -0.394 119.678 119.914 0.263 0.000 3.102 99 V HA 0.638 4.760 4.120 0.003 0.000 0.312 99 V C -0.528 175.737 176.094 0.285 0.000 1.135 99 V CA -1.037 61.446 62.300 0.305 0.000 1.022 99 V CB 1.711 33.799 31.823 0.443 0.000 1.056 99 V HN 0.847 nan 8.190 nan 0.000 0.436 100 E N 1.744 122.090 120.200 0.242 0.000 2.003 100 E HA 0.270 4.621 4.350 0.003 0.000 0.279 100 E C -0.238 176.539 176.600 0.294 0.000 1.132 100 E CA -0.273 56.245 56.400 0.197 0.000 0.888 100 E CB 0.470 30.248 29.700 0.129 0.000 1.056 100 E HN 0.635 nan 8.360 nan 0.000 0.399 101 F N 1.444 121.406 119.950 0.020 0.000 2.269 101 F HA -0.128 4.401 4.527 0.004 0.000 0.301 101 F C 1.553 177.337 175.800 -0.026 0.000 1.082 101 F CA 0.922 58.910 58.000 -0.021 0.000 1.360 101 F CB -0.089 38.895 39.000 -0.026 0.000 1.041 101 F HN 0.386 nan 8.300 nan 0.000 0.512 102 D N -1.141 119.369 120.400 0.182 0.000 2.355 102 D HA -0.084 4.558 4.640 0.003 0.000 0.218 102 D C 2.060 178.398 176.300 0.063 0.000 1.004 102 D CA 0.479 54.535 54.000 0.093 0.000 0.880 102 D CB -0.139 40.694 40.800 0.055 0.000 0.911 102 D HN 0.305 nan 8.370 nan 0.000 0.528 103 N N -0.196 118.551 118.700 0.079 0.000 2.503 103 N HA -0.039 4.703 4.740 0.003 0.000 0.210 103 N C 0.193 175.740 175.510 0.062 0.000 1.077 103 N CA -0.282 52.804 53.050 0.061 0.000 0.855 103 N CB 0.574 39.101 38.487 0.068 0.000 1.323 103 N HN 0.018 nan 8.380 nan 0.000 0.452 104 L N 3.874 125.147 121.223 0.083 0.000 2.500 104 L HA 0.257 4.599 4.340 0.003 0.000 0.272 104 L C 0.426 177.302 176.870 0.011 0.000 1.149 104 L CA -0.144 54.751 54.840 0.092 0.000 0.897 104 L CB -0.014 42.121 42.059 0.128 0.000 1.178 104 L HN 0.117 nan 8.230 nan 0.000 0.473 105 I N 1.921 122.513 120.570 0.036 0.000 2.764 105 I HA 0.120 4.292 4.170 0.003 0.000 0.294 105 I C 1.037 177.130 176.117 -0.041 0.000 1.045 105 I CA -0.626 60.670 61.300 -0.005 0.000 1.340 105 I CB 0.681 38.699 38.000 0.029 0.000 1.436 105 I HN 0.631 nan 8.210 nan 0.000 0.567 106 L N 2.154 123.315 121.223 -0.104 0.000 2.131 106 L HA -0.140 4.201 4.340 0.003 0.000 0.210 106 L C 2.554 179.269 176.870 -0.258 0.000 1.092 106 L CA 1.555 56.255 54.840 -0.232 0.000 0.759 106 L CB -0.565 41.379 42.059 -0.192 0.000 0.903 106 L HN 0.870 nan 8.230 nan 0.000 0.435 107 T N -0.360 114.175 114.554 -0.033 0.000 2.720 107 T HA -0.228 4.123 4.350 0.003 0.000 0.268 107 T C 1.884 176.610 174.700 0.044 0.000 1.037 107 T CA 1.403 63.545 62.100 0.070 0.000 1.144 107 T CB -0.056 68.900 68.868 0.147 0.000 0.864 107 T HN 0.325 nan 8.240 nan 0.000 0.444 108 K N -0.277 120.198 120.400 0.125 0.000 2.103 108 K HA -0.035 4.286 4.320 0.003 0.000 0.204 108 K C 2.128 178.728 176.600 -0.000 0.000 1.052 108 K CA 0.923 57.359 56.287 0.248 0.000 0.945 108 K CB -0.249 32.535 32.500 0.472 0.000 0.722 108 K HN 0.370 nan 8.250 nan 0.000 0.443 109 Y N 1.666 121.832 120.300 -0.224 0.000 2.181 109 Y HA -0.234 4.317 4.550 0.003 0.000 0.288 109 Y C 1.846 177.496 175.900 -0.416 0.000 1.146 109 Y CA 1.644 59.528 58.100 -0.361 0.000 1.164 109 Y CB -0.487 37.691 38.460 -0.470 0.000 0.982 109 Y HN 0.171 nan 8.280 nan 0.000 0.515 110 H N -1.311 117.535 119.070 -0.374 0.000 2.387 110 H HA -0.074 4.484 4.556 0.003 0.000 0.299 110 H C 2.390 177.303 175.328 -0.693 0.000 1.090 110 H CA 0.629 56.361 56.048 -0.527 0.000 1.332 110 H CB -0.411 29.166 29.762 -0.308 0.000 1.386 110 H HN 0.502 nan 8.280 nan 0.000 0.516 111 G N 0.699 108.971 108.800 -0.880 0.000 2.418 111 G HA2 -0.200 3.762 3.960 0.003 0.000 0.217 111 G HA3 -0.200 3.762 3.960 0.003 0.000 0.217 111 G C 1.589 175.728 174.900 -1.269 0.000 1.158 111 G CA 0.607 44.525 45.100 -1.970 0.000 0.771 111 G HN 0.239 nan 8.290 nan 0.000 0.545 112 L N -0.126 120.658 121.223 -0.732 0.000 2.141 112 L HA -0.001 4.341 4.340 0.003 0.000 0.209 112 L C 2.801 179.577 176.870 -0.156 0.000 1.094 112 L CA 0.927 55.607 54.840 -0.267 0.000 0.763 112 L CB -0.236 41.864 42.059 0.069 0.000 0.908 112 L HN 0.170 nan 8.230 nan 0.000 0.437 113 K N -0.304 119.906 120.400 -0.317 0.000 2.280 113 K HA -0.136 4.186 4.320 0.003 0.000 0.202 113 K C 2.069 178.557 176.600 -0.185 0.000 1.047 113 K CA 1.686 57.859 56.287 -0.190 0.000 0.942 113 K CB -0.204 32.061 32.500 -0.391 0.000 0.739 113 K HN 0.471 nan 8.250 nan 0.000 0.457 114 T N -2.232 112.144 114.554 -0.297 0.000 3.023 114 T HA -0.016 4.336 4.350 0.003 0.000 0.266 114 T C 1.898 176.447 174.700 -0.253 0.000 1.093 114 T CA 0.567 62.522 62.100 -0.241 0.000 1.129 114 T CB -0.090 68.628 68.868 -0.250 0.000 0.899 114 T HN -0.105 nan 8.240 nan 0.000 0.491 115 V N -0.141 119.548 119.914 -0.374 0.000 2.379 115 V HA 0.241 4.362 4.120 0.003 0.000 0.243 115 V C 0.617 176.310 176.094 -0.668 0.000 1.035 115 V CA 0.700 62.620 62.300 -0.633 0.000 1.035 115 V CB -0.538 30.664 31.823 -1.035 0.000 0.673 115 V HN 0.463 nan 8.190 nan 0.000 0.457 116 F N 0.512 120.405 119.950 -0.095 0.000 2.319 116 F HA 0.424 4.953 4.527 0.003 0.000 0.356 116 F C 1.238 177.047 175.800 0.015 0.000 1.100 116 F CA -0.927 57.036 58.000 -0.061 0.000 1.220 116 F CB 0.058 38.972 39.000 -0.143 0.000 1.506 116 F HN 0.046 nan 8.300 nan 0.000 0.512 117 E N 0.247 120.510 120.200 0.106 0.000 2.208 117 E HA -0.103 4.249 4.350 0.003 0.000 0.193 117 E C 1.277 177.931 176.600 0.089 0.000 0.988 117 E CA 1.477 57.914 56.400 0.061 0.000 0.828 117 E CB 0.170 29.878 29.700 0.013 0.000 0.763 117 E HN 0.548 nan 8.360 nan 0.000 0.478 118 T N -2.378 112.242 114.554 0.109 0.000 3.252 118 T HA 0.548 4.899 4.350 0.003 0.000 0.286 118 T C 0.125 174.874 174.700 0.081 0.000 1.013 118 T CA -0.411 61.741 62.100 0.086 0.000 0.914 118 T CB 0.689 69.593 68.868 0.059 0.000 1.131 118 T HN 0.068 nan 8.240 nan 0.000 0.529 119 A N 2.180 125.049 122.820 0.081 0.000 2.340 119 A HA 0.569 4.891 4.320 0.003 0.000 0.268 119 A C 0.484 178.046 177.584 -0.036 0.000 1.100 119 A CA -0.827 51.165 52.037 -0.074 0.000 0.803 119 A CB 0.296 19.072 19.000 -0.372 0.000 1.043 119 A HN 0.702 nan 8.150 nan 0.000 0.488 120 E N 0.829 120.992 120.200 -0.061 0.000 2.343 120 E HA 0.460 4.812 4.350 0.003 0.000 0.269 120 E C -1.627 174.936 176.600 -0.061 0.000 1.047 120 E CA -0.253 56.182 56.400 0.057 0.000 0.874 120 E CB 0.682 30.422 29.700 0.065 0.000 1.033 120 E HN 0.415 nan 8.360 nan 0.000 0.409 121 F N 1.844 121.879 119.950 0.142 0.000 2.388 121 F HA 0.265 4.794 4.527 0.003 0.000 0.358 121 F C 0.034 175.988 175.800 0.258 0.000 1.122 121 F CA -0.864 57.255 58.000 0.198 0.000 1.056 121 F CB 1.329 40.505 39.000 0.294 0.000 1.155 121 F HN 0.401 nan 8.300 nan 0.000 0.461 122 D N 1.128 121.675 120.400 0.246 0.000 2.388 122 D HA 0.126 4.767 4.640 0.003 0.000 0.254 122 D C -0.447 175.817 176.300 -0.060 0.000 1.111 122 D CA -0.384 53.679 54.000 0.105 0.000 0.993 122 D CB 0.684 41.489 40.800 0.008 0.000 1.118 122 D HN 0.272 nan 8.370 nan 0.000 0.502 123 N N 0.878 119.269 118.700 -0.515 0.000 2.422 123 N HA 0.107 4.849 4.740 0.003 0.000 0.266 123 N C -0.003 175.334 175.510 -0.289 0.000 1.007 123 N CA -0.348 52.155 53.050 -0.913 0.000 0.941 123 N CB 1.050 38.614 38.487 -1.539 0.000 1.115 123 N HN 0.251 nan 8.380 nan 0.000 0.492 124 L N 3.400 124.556 121.223 -0.112 0.000 2.375 124 L HA 0.181 4.523 4.340 0.003 0.000 0.215 124 L C 1.659 178.482 176.870 -0.078 0.000 1.108 124 L CA 1.256 56.083 54.840 -0.022 0.000 0.830 124 L CB -0.543 41.543 42.059 0.046 0.000 0.959 124 L HN 0.591 nan 8.230 nan 0.000 0.457 125 T N 0.879 115.382 114.554 -0.085 0.000 2.720 125 T HA -0.104 4.247 4.350 0.003 0.000 0.268 125 T C -0.586 174.061 174.700 -0.089 0.000 1.037 125 T CA 2.038 64.101 62.100 -0.061 0.000 1.144 125 T CB -0.807 68.043 68.868 -0.030 0.000 0.864 125 T HN 0.273 nan 8.240 nan 0.000 0.444 126 P HA 0.009 nan 4.420 nan 0.000 0.219 126 P C 1.456 178.686 177.300 -0.117 0.000 1.150 126 P CA 0.856 63.902 63.100 -0.091 0.000 0.814 126 P CB 0.050 31.703 31.700 -0.079 0.000 0.787 127 R N 0.092 120.485 120.500 -0.179 0.000 2.081 127 R HA -0.092 4.250 4.340 0.003 0.000 0.235 127 R C 1.956 178.125 176.300 -0.218 0.000 1.131 127 R CA 1.603 57.522 56.100 -0.302 0.000 0.960 127 R CB -1.338 28.509 30.300 -0.755 0.000 0.856 127 R HN 0.050 nan 8.270 nan 0.000 0.436 128 I N 0.806 121.282 120.570 -0.156 0.000 2.353 128 I HA -0.172 4.000 4.170 0.003 0.000 0.248 128 I C 2.090 178.142 176.117 -0.109 0.000 1.119 128 I CA 1.321 62.572 61.300 -0.081 0.000 1.417 128 I CB -1.234 36.734 38.000 -0.054 0.000 1.078 128 I HN 0.333 nan 8.210 nan 0.000 0.421 129 Q N 0.092 119.825 119.800 -0.111 0.000 2.135 129 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 129 Q C 1.634 177.581 176.000 -0.088 0.000 0.981 129 Q CA 1.001 56.739 55.803 -0.109 0.000 0.856 129 Q CB -0.020 28.668 28.738 -0.083 0.000 0.902 129 Q HN 0.409 nan 8.270 nan 0.000 0.425 133 L N 1.093 122.308 121.223 -0.013 0.000 2.275 133 L HA 0.096 4.438 4.340 0.003 0.000 0.215 133 L C 0.782 177.660 176.870 0.013 0.000 1.119 133 L CA 1.250 56.087 54.840 -0.006 0.000 0.790 133 L CB -0.069 41.984 42.059 -0.010 0.000 0.919 133 L HN 0.073 nan 8.230 nan 0.000 0.443 134 I N 0.020 120.610 120.570 0.033 0.000 2.330 134 I HA 0.164 4.336 4.170 0.003 0.000 0.289 134 I C 0.198 176.349 176.117 0.056 0.000 1.001 134 I CA -0.349 60.973 61.300 0.036 0.000 1.193 134 I CB 1.581 39.601 38.000 0.034 0.000 1.345 134 I HN -0.094 nan 8.210 nan 0.000 0.461 135 K N 0.000 120.426 120.400 0.044 0.000 2.780 135 K HA 0.000 4.322 4.320 0.003 0.000 0.191 135 K CA 0.000 56.319 56.287 0.054 0.000 0.838 135 K CB 0.000 32.523 32.500 0.039 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543