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 1enj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRINLTLVSE LADQHLMAEY RQLPRVFGAV RKHVANGKRV RDFKISPTFI DATA SEQUENCE LGAGHVTFFY DKLEFLRKRQ IELIAECLKR GFNIKDTTVQ DISDIPQEFR DATA SEQUENCE GDYIPHEASI AISQARLDEK IAQRPTWYKY YGKAIYA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.744 174.700 0.074 0.000 1.109 2 T CA 0.000 62.128 62.100 0.047 0.000 1.349 2 T CB 0.000 68.901 68.868 0.056 0.000 0.612 3 R N 4.710 125.241 120.500 0.053 0.000 2.562 3 R HA 0.780 5.119 4.340 -0.001 0.000 0.298 3 R C -0.786 175.620 176.300 0.176 0.000 0.961 3 R CA -0.907 55.222 56.100 0.048 0.000 0.881 3 R CB 1.061 31.318 30.300 -0.072 0.000 1.159 3 R HN 0.685 nan 8.270 nan 0.000 0.450 4 I N 3.304 124.138 120.570 0.440 0.000 2.412 4 I HA 0.296 4.466 4.170 -0.001 0.000 0.296 4 I C -0.320 176.015 176.117 0.363 0.000 0.987 4 I CA -0.790 60.651 61.300 0.235 0.000 1.180 4 I CB 2.034 39.921 38.000 -0.189 0.000 1.340 4 I HN 0.627 nan 8.210 nan 0.000 0.455 5 N N 5.269 124.086 118.700 0.195 0.000 2.430 5 N HA 0.478 5.218 4.740 -0.001 0.000 0.298 5 N C 0.170 175.771 175.510 0.153 0.000 1.130 5 N CA -0.799 52.350 53.050 0.164 0.000 0.894 5 N CB 2.208 40.748 38.487 0.089 0.000 1.209 5 N HN 0.514 nan 8.380 nan 0.000 0.503 6 L N 0.303 121.574 121.223 0.080 0.000 2.731 6 L HA 0.126 4.465 4.340 -0.001 0.000 0.240 6 L C 0.822 177.732 176.870 0.068 0.000 1.120 6 L CA 0.100 54.980 54.840 0.066 0.000 0.913 6 L CB -0.012 41.952 42.059 -0.158 0.000 1.213 6 L HN 0.681 nan 8.230 nan 0.000 0.515 7 T N -1.305 113.285 114.554 0.060 0.000 2.813 7 T HA 0.262 4.612 4.350 -0.001 0.000 0.297 7 T C 0.181 174.927 174.700 0.077 0.000 1.036 7 T CA -0.560 61.575 62.100 0.058 0.000 1.044 7 T CB 1.244 70.143 68.868 0.051 0.000 0.993 7 T HN -0.029 nan 8.240 nan 0.000 0.535 8 L N 3.162 124.428 121.223 0.072 0.000 2.615 8 L HA 0.018 4.357 4.340 -0.001 0.000 0.271 8 L C 2.009 178.941 176.870 0.103 0.000 1.183 8 L CA -0.281 54.606 54.840 0.079 0.000 0.933 8 L CB 0.620 42.720 42.059 0.068 0.000 1.199 8 L HN 0.825 nan 8.230 nan 0.000 0.487 9 V N 0.355 120.329 119.914 0.100 0.000 2.439 9 V HA -0.285 3.835 4.120 -0.001 0.000 0.253 9 V C 2.030 178.219 176.094 0.160 0.000 1.074 9 V CA 2.170 64.541 62.300 0.118 0.000 1.076 9 V CB -0.593 31.285 31.823 0.091 0.000 0.664 9 V HN 0.908 nan 8.190 nan 0.000 0.461 10 S N 0.523 116.316 115.700 0.155 0.000 2.419 10 S HA -0.167 4.302 4.470 -0.001 0.000 0.235 10 S C 1.623 176.411 174.600 0.314 0.000 1.019 10 S CA 1.867 60.195 58.200 0.212 0.000 0.982 10 S CB -0.425 62.871 63.200 0.160 0.000 0.789 10 S HN 0.869 nan 8.310 nan 0.000 0.490 11 E N 0.295 120.625 120.200 0.217 0.000 2.476 11 E HA 0.242 4.591 4.350 -0.001 0.000 0.196 11 E C -0.478 176.228 176.600 0.176 0.000 1.029 11 E CA -0.201 56.287 56.400 0.146 0.000 0.896 11 E CB 0.203 29.942 29.700 0.064 0.000 1.012 11 E HN 0.426 nan 8.360 nan 0.000 0.475 12 L N 1.615 123.011 121.223 0.288 0.000 2.349 12 L HA 0.284 4.624 4.340 -0.001 0.000 0.275 12 L C 0.606 177.751 176.870 0.459 0.000 1.115 12 L CA -0.696 54.333 54.840 0.315 0.000 0.820 12 L CB 0.698 42.924 42.059 0.278 0.000 1.135 12 L HN 0.045 nan 8.230 nan 0.000 0.445 13 A N 2.082 125.148 122.820 0.411 0.000 2.466 13 A HA 0.030 4.349 4.320 -0.001 0.000 0.238 13 A C 0.916 178.739 177.584 0.399 0.000 1.074 13 A CA -0.378 51.950 52.037 0.486 0.000 0.774 13 A CB 0.154 19.273 19.000 0.197 0.000 1.015 13 A HN 0.862 nan 8.150 nan 0.000 0.498 14 D N 0.636 121.282 120.400 0.410 0.000 2.133 14 D HA -0.201 4.438 4.640 -0.001 0.000 0.192 14 D C 1.839 178.235 176.300 0.159 0.000 1.001 14 D CA 2.199 56.399 54.000 0.333 0.000 0.844 14 D CB -0.195 40.817 40.800 0.353 0.000 0.944 14 D HN 0.675 nan 8.370 nan 0.000 0.447 15 Q N -0.436 119.413 119.800 0.081 0.000 2.084 15 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 15 Q C 1.993 178.034 176.000 0.069 0.000 0.978 15 Q CA 1.274 57.064 55.803 -0.020 0.000 0.844 15 Q CB -0.384 28.278 28.738 -0.127 0.000 0.898 15 Q HN 0.624 nan 8.270 nan 0.000 0.426 16 H N -1.192 117.997 119.070 0.198 0.000 2.502 16 H HA -0.005 4.550 4.556 -0.001 0.000 0.283 16 H C 1.679 177.091 175.328 0.140 0.000 1.015 16 H CA 0.351 56.490 56.048 0.152 0.000 1.298 16 H CB 0.249 30.086 29.762 0.125 0.000 1.411 16 H HN 0.119 nan 8.280 nan 0.000 0.556 17 L N 0.223 121.607 121.223 0.268 0.000 1.988 17 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 17 L C 2.260 179.248 176.870 0.196 0.000 1.071 17 L CA 1.470 56.444 54.840 0.224 0.000 0.744 17 L CB -0.298 41.903 42.059 0.236 0.000 0.893 17 L HN 0.242 nan 8.230 nan 0.000 0.433 18 M N -1.042 118.637 119.600 0.132 0.000 2.089 18 M HA -0.305 4.174 4.480 -0.001 0.000 0.257 18 M C 2.240 178.645 176.300 0.174 0.000 1.071 18 M CA 2.124 57.475 55.300 0.084 0.000 1.096 18 M CB -0.467 32.087 32.600 -0.077 0.000 1.330 18 M HN 0.532 nan 8.290 nan 0.000 0.403 19 A N -0.382 122.519 122.820 0.136 0.000 1.845 19 A HA -0.237 4.083 4.320 -0.001 0.000 0.215 19 A C 1.895 179.553 177.584 0.124 0.000 1.195 19 A CA 2.041 54.151 52.037 0.122 0.000 0.616 19 A CB -0.916 18.171 19.000 0.144 0.000 0.832 19 A HN 0.560 nan 8.150 nan 0.000 0.443 20 E N -1.361 118.927 120.200 0.147 0.000 2.021 20 E HA -0.283 4.066 4.350 -0.001 0.000 0.200 20 E C 1.896 178.555 176.600 0.098 0.000 1.015 20 E CA 1.772 58.236 56.400 0.107 0.000 0.824 20 E CB -0.439 29.328 29.700 0.112 0.000 0.762 20 E HN 0.680 nan 8.360 nan 0.000 0.454 21 Y N 1.107 121.424 120.300 0.030 0.000 2.096 21 Y HA -0.327 4.222 4.550 -0.001 0.000 0.276 21 Y C 2.200 178.108 175.900 0.013 0.000 1.209 21 Y CA 2.267 60.381 58.100 0.023 0.000 1.137 21 Y CB -0.187 38.297 38.460 0.040 0.000 0.956 21 Y HN -0.060 nan 8.280 nan 0.000 0.506 22 R N -0.400 120.051 120.500 -0.081 0.000 2.153 22 R HA -0.070 4.270 4.340 -0.001 0.000 0.218 22 R C 2.215 178.431 176.300 -0.140 0.000 1.072 22 R CA 1.429 57.408 56.100 -0.201 0.000 0.990 22 R CB -0.098 30.216 30.300 0.024 0.000 0.889 22 R HN 0.544 nan 8.270 nan 0.000 0.452 23 Q N -0.034 119.722 119.800 -0.074 0.000 2.376 23 Q HA 0.050 4.389 4.340 -0.001 0.000 0.206 23 Q C 1.949 177.894 176.000 -0.091 0.000 0.921 23 Q CA 0.209 55.977 55.803 -0.058 0.000 0.911 23 Q CB 0.351 29.083 28.738 -0.010 0.000 1.032 23 Q HN 0.258 nan 8.270 nan 0.000 0.510 24 L N 1.655 122.801 121.223 -0.130 0.000 2.093 24 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 24 L C -0.923 175.754 176.870 -0.321 0.000 1.085 24 L CA 0.905 55.617 54.840 -0.213 0.000 0.755 24 L CB -0.486 41.456 42.059 -0.196 0.000 0.904 24 L HN 0.112 nan 8.230 nan 0.000 0.435 25 P HA -0.115 nan 4.420 nan 0.000 0.234 25 P C 1.106 178.375 177.300 -0.051 0.000 1.167 25 P CA 1.024 64.083 63.100 -0.067 0.000 0.763 25 P CB -0.184 31.544 31.700 0.046 0.000 0.835 26 R N -0.423 120.014 120.500 -0.105 0.000 2.148 26 R HA -0.008 4.332 4.340 -0.001 0.000 0.223 26 R C 2.049 178.311 176.300 -0.063 0.000 1.088 26 R CA 0.705 56.770 56.100 -0.059 0.000 0.985 26 R CB -0.619 29.654 30.300 -0.044 0.000 0.880 26 R HN 0.093 nan 8.270 nan 0.000 0.451 27 V N 0.379 120.198 119.914 -0.158 0.000 2.307 27 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 27 V C 1.823 177.845 176.094 -0.120 0.000 1.045 27 V CA 1.646 63.864 62.300 -0.136 0.000 1.024 27 V CB -0.509 31.170 31.823 -0.240 0.000 0.651 27 V HN 0.136 nan 8.190 nan 0.000 0.449 28 F N 1.693 121.605 119.950 -0.064 0.000 2.202 28 F HA -0.077 4.449 4.527 -0.002 0.000 0.301 28 F C 2.344 178.064 175.800 -0.133 0.000 1.082 28 F CA 1.268 59.206 58.000 -0.103 0.000 1.313 28 F CB -1.492 37.459 39.000 -0.081 0.000 1.024 28 F HN 0.203 nan 8.300 nan 0.000 0.495 29 G N -0.769 108.069 108.800 0.063 0.000 2.394 29 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.215 29 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.215 29 G C 1.916 176.762 174.900 -0.091 0.000 1.165 29 G CA 0.711 45.801 45.100 -0.017 0.000 0.784 29 G HN 0.441 nan 8.290 nan 0.000 0.535 30 A N 0.262 123.019 122.820 -0.104 0.000 1.902 30 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 30 A C 2.528 179.942 177.584 -0.285 0.000 1.181 30 A CA 1.775 53.709 52.037 -0.172 0.000 0.623 30 A CB -0.566 18.430 19.000 -0.006 0.000 0.818 30 A HN 0.251 nan 8.150 nan 0.000 0.443 31 V N -0.426 119.283 119.914 -0.341 0.000 2.667 31 V HA -0.171 3.948 4.120 -0.001 0.000 0.252 31 V C 2.535 178.399 176.094 -0.384 0.000 1.065 31 V CA 1.942 63.931 62.300 -0.518 0.000 1.083 31 V CB -0.785 30.636 31.823 -0.669 0.000 0.692 31 V HN 0.498 nan 8.190 nan 0.000 0.468 32 R N 0.152 120.505 120.500 -0.244 0.000 2.090 32 R HA -0.121 4.218 4.340 -0.001 0.000 0.228 32 R C 2.412 178.624 176.300 -0.146 0.000 1.110 32 R CA 1.391 57.385 56.100 -0.178 0.000 0.973 32 R CB -0.186 30.044 30.300 -0.116 0.000 0.869 32 R HN 0.468 nan 8.270 nan 0.000 0.440 33 K N -0.395 119.903 120.400 -0.171 0.000 2.155 33 K HA -0.146 4.174 4.320 -0.001 0.000 0.203 33 K C 1.640 178.160 176.600 -0.134 0.000 1.052 33 K CA 1.226 57.413 56.287 -0.167 0.000 0.948 33 K CB 0.058 32.423 32.500 -0.226 0.000 0.728 33 K HN 0.251 nan 8.250 nan 0.000 0.448 34 H N -0.056 118.992 119.070 -0.037 0.000 2.363 34 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 34 H C 2.120 177.484 175.328 0.060 0.000 1.074 34 H CA 1.570 57.667 56.048 0.081 0.000 1.354 34 H CB 0.007 29.879 29.762 0.184 0.000 1.397 34 H HN 0.022 nan 8.280 nan 0.000 0.516 35 V N 0.961 120.908 119.914 0.056 0.000 2.809 35 V HA -0.114 4.006 4.120 -0.001 0.000 0.256 35 V C 2.577 178.686 176.094 0.025 0.000 1.080 35 V CA 1.198 63.509 62.300 0.019 0.000 1.102 35 V CB -0.819 30.926 31.823 -0.129 0.000 0.705 35 V HN 0.407 nan 8.190 nan 0.000 0.475 36 A N 0.102 122.924 122.820 0.003 0.000 2.016 36 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 36 A C 1.969 179.569 177.584 0.027 0.000 1.162 36 A CA 1.537 53.575 52.037 0.002 0.000 0.662 36 A CB -0.599 18.389 19.000 -0.021 0.000 0.812 36 A HN 0.614 nan 8.150 nan 0.000 0.450 37 N N -1.364 117.369 118.700 0.055 0.000 2.446 37 N HA 0.224 4.964 4.740 -0.001 0.000 0.179 37 N C 0.950 176.506 175.510 0.076 0.000 1.054 37 N CA 0.703 53.796 53.050 0.072 0.000 0.905 37 N CB 0.180 38.736 38.487 0.115 0.000 0.973 37 N HN 0.567 nan 8.380 nan 0.000 0.448 38 G N 0.517 109.369 108.800 0.087 0.000 2.144 38 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 38 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 38 G C -0.226 174.736 174.900 0.104 0.000 0.988 38 G CA -0.402 44.747 45.100 0.081 0.000 0.659 38 G HN 0.143 nan 8.290 nan 0.000 0.522 39 K N 0.508 121.003 120.400 0.158 0.000 2.202 39 K HA 0.539 4.858 4.320 -0.001 0.000 0.264 39 K C 0.600 177.388 176.600 0.313 0.000 1.010 39 K CA -0.183 56.196 56.287 0.154 0.000 0.940 39 K CB 0.775 33.368 32.500 0.154 0.000 0.983 39 K HN 0.244 nan 8.250 nan 0.000 0.475 40 R N 0.399 121.030 120.500 0.217 0.000 2.902 40 R HA 0.163 4.503 4.340 -0.001 0.000 0.258 40 R C 1.410 177.832 176.300 0.204 0.000 1.071 40 R CA -0.558 55.688 56.100 0.243 0.000 1.024 40 R CB 0.774 31.117 30.300 0.072 0.000 1.184 40 R HN 0.505 nan 8.270 nan 0.000 0.492 41 V N -0.168 119.647 119.914 -0.164 0.000 2.490 41 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 41 V C 2.104 178.224 176.094 0.044 0.000 1.061 41 V CA 1.808 64.032 62.300 -0.126 0.000 1.064 41 V CB -0.841 30.683 31.823 -0.498 0.000 0.670 41 V HN 0.778 nan 8.190 nan 0.000 0.461 42 R N 0.821 121.295 120.500 -0.044 0.000 2.200 42 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 42 R C 1.519 177.767 176.300 -0.087 0.000 1.127 42 R CA 1.889 57.959 56.100 -0.049 0.000 0.989 42 R CB -0.967 29.300 30.300 -0.054 0.000 0.869 42 R HN 0.446 nan 8.270 nan 0.000 0.459 43 D N -0.052 120.234 120.400 -0.191 0.000 2.347 43 D HA 0.043 4.682 4.640 -0.001 0.000 0.213 43 D C -0.348 175.615 176.300 -0.562 0.000 0.985 43 D CA 0.626 54.375 54.000 -0.419 0.000 0.879 43 D CB 0.080 40.528 40.800 -0.586 0.000 0.919 43 D HN 0.115 nan 8.370 nan 0.000 0.526 44 F N 0.492 120.444 119.950 0.005 0.000 2.425 44 F HA 0.362 4.888 4.527 -0.002 0.000 0.331 44 F C 0.807 176.589 175.800 -0.030 0.000 1.085 44 F CA -1.037 56.963 58.000 0.001 0.000 1.028 44 F CB 1.076 40.127 39.000 0.085 0.000 1.177 44 F HN -0.561 nan 8.300 nan 0.000 0.487 45 K N 2.938 123.419 120.400 0.134 0.000 2.250 45 K HA 0.447 4.767 4.320 -0.001 0.000 0.280 45 K C -0.969 175.651 176.600 0.035 0.000 1.098 45 K CA 0.166 56.482 56.287 0.048 0.000 0.916 45 K CB 0.145 32.654 32.500 0.015 0.000 1.209 45 K HN 0.461 nan 8.250 nan 0.000 0.461 46 I N 2.247 122.833 120.570 0.026 0.000 2.307 46 I HA 0.105 4.274 4.170 -0.001 0.000 0.289 46 I C 0.378 176.499 176.117 0.006 0.000 1.021 46 I CA -0.566 60.726 61.300 -0.014 0.000 1.224 46 I CB 1.612 39.581 38.000 -0.053 0.000 1.376 46 I HN 0.479 nan 8.210 nan 0.000 0.470 47 S N 7.773 123.501 115.700 0.046 0.000 2.558 47 S HA 0.144 4.614 4.470 -0.001 0.000 0.288 47 S C -1.362 173.318 174.600 0.133 0.000 1.318 47 S CA -0.760 57.475 58.200 0.058 0.000 1.056 47 S CB 0.749 63.944 63.200 -0.007 0.000 0.853 47 S HN 0.451 nan 8.310 nan 0.000 0.505 48 P HA 0.159 nan 4.420 nan 0.000 0.230 48 P C 0.257 177.655 177.300 0.164 0.000 1.168 48 P CA 0.502 63.661 63.100 0.097 0.000 0.793 48 P CB 0.134 31.859 31.700 0.041 0.000 0.851 49 T N -0.403 114.201 114.554 0.082 0.000 2.856 49 T HA 0.436 4.786 4.350 -0.001 0.000 0.283 49 T C -1.035 173.474 174.700 -0.319 0.000 1.008 49 T CA -0.890 61.215 62.100 0.009 0.000 0.997 49 T CB 0.273 69.127 68.868 -0.023 0.000 0.992 49 T HN -0.206 nan 8.240 nan 0.000 0.454 50 F N 6.043 125.650 119.950 -0.572 0.000 2.572 50 F HA 0.488 5.014 4.527 -0.001 0.000 0.370 50 F C -0.231 175.209 175.800 -0.599 0.000 1.103 50 F CA -0.107 57.206 58.000 -1.145 0.000 1.286 50 F CB 0.160 38.823 39.000 -0.563 0.000 1.105 50 F HN 0.497 nan 8.300 nan 0.000 0.583 51 I N 3.873 123.566 120.570 -1.462 0.000 2.969 51 I HA 0.355 4.525 4.170 -0.001 0.000 0.307 51 I C -0.652 174.897 176.117 -0.945 0.000 1.149 51 I CA -0.911 59.841 61.300 -0.912 0.000 1.008 51 I CB 2.099 39.791 38.000 -0.512 0.000 1.232 51 I HN 0.680 nan 8.210 nan 0.000 0.435 52 L N 1.378 122.315 121.223 -0.477 0.000 2.262 52 L HA 0.357 4.697 4.340 -0.001 0.000 0.197 52 L C 1.920 178.663 176.870 -0.212 0.000 1.073 52 L CA 1.226 55.887 54.840 -0.298 0.000 0.800 52 L CB -0.271 41.679 42.059 -0.182 0.000 0.987 52 L HN 0.977 nan 8.230 nan 0.000 0.470 53 G N -0.858 107.853 108.800 -0.147 0.000 3.142 53 G HA2 0.195 4.154 3.960 -0.001 0.000 0.178 53 G HA3 0.195 4.154 3.960 -0.001 0.000 0.178 53 G C 1.329 176.200 174.900 -0.049 0.000 1.941 53 G CA 0.603 45.646 45.100 -0.095 0.000 0.902 53 G HN 0.354 nan 8.290 nan 0.000 0.517 54 A N -0.010 122.779 122.820 -0.051 0.000 2.459 54 A HA -0.116 4.204 4.320 -0.001 0.000 0.260 54 A C 2.128 179.694 177.584 -0.029 0.000 2.445 54 A CA 3.107 55.121 52.037 -0.039 0.000 1.030 54 A CB -1.550 17.418 19.000 -0.053 0.000 0.575 54 A HN 1.681 nan 8.150 nan 0.000 0.466 55 G N -2.883 105.884 108.800 -0.055 0.000 4.294 55 G HA2 0.401 4.360 3.960 -0.001 0.000 0.301 55 G HA3 0.401 4.360 3.960 -0.001 0.000 0.301 55 G C 0.458 175.314 174.900 -0.074 0.000 1.321 55 G CA 1.044 46.105 45.100 -0.064 0.000 1.190 55 G HN 0.954 nan 8.290 nan 0.000 0.600 56 H N 0.010 119.001 119.070 -0.131 0.000 2.321 56 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 56 H C 2.078 177.454 175.328 0.080 0.000 1.087 56 H CA 2.068 58.035 56.048 -0.134 0.000 1.319 56 H CB 0.281 29.968 29.762 -0.127 0.000 1.379 56 H HN 0.119 nan 8.280 nan 0.000 0.501 57 V N 0.440 120.409 119.914 0.091 0.000 2.809 57 V HA -0.169 3.950 4.120 -0.001 0.000 0.256 57 V C 2.202 178.199 176.094 -0.162 0.000 1.080 57 V CA 1.881 64.239 62.300 0.096 0.000 1.102 57 V CB -0.465 31.453 31.823 0.158 0.000 0.705 57 V HN 0.618 nan 8.190 nan 0.000 0.475 58 T N 0.278 114.601 114.554 -0.386 0.000 2.915 58 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 58 T C 1.688 176.123 174.700 -0.441 0.000 1.071 58 T CA 1.307 62.921 62.100 -0.811 0.000 1.132 58 T CB -0.415 68.147 68.868 -0.510 0.000 0.878 58 T HN 0.436 nan 8.240 nan 0.000 0.479 59 F N 1.839 121.521 119.950 -0.447 0.000 2.147 59 F HA -0.137 4.389 4.527 -0.001 0.000 0.301 59 F C 1.110 176.548 175.800 -0.604 0.000 1.084 59 F CA 1.086 58.742 58.000 -0.573 0.000 1.268 59 F CB -0.554 37.958 39.000 -0.814 0.000 1.009 59 F HN 0.153 nan 8.300 nan 0.000 0.486 60 F N -1.952 117.830 119.950 -0.280 0.000 2.732 60 F HA 0.081 4.608 4.527 -0.001 0.000 0.303 60 F C 1.384 177.219 175.800 0.058 0.000 1.110 60 F CA -0.255 57.634 58.000 -0.185 0.000 1.355 60 F CB -0.980 38.014 39.000 -0.009 0.000 1.081 60 F HN -0.073 nan 8.300 nan 0.000 0.565 61 Y N 0.965 121.238 120.300 -0.045 0.000 2.333 61 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 61 Y C 1.933 177.903 175.900 0.118 0.000 1.144 61 Y CA 1.058 59.167 58.100 0.015 0.000 1.228 61 Y CB -0.543 37.812 38.460 -0.174 0.000 0.985 61 Y HN 0.214 nan 8.280 nan 0.000 0.542 62 D N -1.817 118.644 120.400 0.101 0.000 2.440 62 D HA 0.069 4.708 4.640 -0.001 0.000 0.216 62 D C 0.478 176.798 176.300 0.033 0.000 1.150 62 D CA 0.069 54.078 54.000 0.016 0.000 0.832 62 D CB -0.254 40.486 40.800 -0.100 0.000 0.992 62 D HN 0.140 nan 8.370 nan 0.000 0.502 63 K N 0.479 120.931 120.400 0.088 0.000 2.618 63 K HA 0.332 4.651 4.320 -0.001 0.000 0.207 63 K C 1.297 178.093 176.600 0.325 0.000 1.058 63 K CA -0.133 56.259 56.287 0.175 0.000 1.086 63 K CB 0.650 33.216 32.500 0.110 0.000 0.827 63 K HN 0.024 nan 8.250 nan 0.000 0.481 64 L N 0.248 121.651 121.223 0.301 0.000 2.362 64 L HA -0.112 4.228 4.340 -0.001 0.000 0.219 64 L C 2.095 179.183 176.870 0.364 0.000 1.134 64 L CA 0.985 56.057 54.840 0.387 0.000 0.807 64 L CB -0.232 42.088 42.059 0.436 0.000 0.927 64 L HN 0.260 nan 8.230 nan 0.000 0.447 65 E N 0.904 121.272 120.200 0.281 0.000 2.152 65 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 65 E C 1.957 178.711 176.600 0.257 0.000 0.983 65 E CA 1.016 57.550 56.400 0.223 0.000 0.818 65 E CB -0.225 29.579 29.700 0.173 0.000 0.758 65 E HN 0.399 nan 8.360 nan 0.000 0.467 66 F N 0.774 120.836 119.950 0.186 0.000 2.102 66 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 66 F C 1.723 177.621 175.800 0.163 0.000 1.105 66 F CA 1.436 59.552 58.000 0.193 0.000 1.239 66 F CB -0.364 38.813 39.000 0.295 0.000 0.991 66 F HN 0.021 nan 8.300 nan 0.000 0.474 67 L N 0.397 121.643 121.223 0.039 0.000 2.013 67 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 67 L C 2.804 179.690 176.870 0.026 0.000 1.073 67 L CA 2.080 56.829 54.840 -0.151 0.000 0.753 67 L CB -0.887 41.104 42.059 -0.113 0.000 0.890 67 L HN 0.228 nan 8.230 nan 0.000 0.432 68 R N 0.772 121.440 120.500 0.280 0.000 2.091 68 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 68 R C 2.314 178.652 176.300 0.063 0.000 1.136 68 R CA 1.685 57.927 56.100 0.237 0.000 0.959 68 R CB -0.007 30.357 30.300 0.107 0.000 0.856 68 R HN 0.299 nan 8.270 nan 0.000 0.437 69 K N -0.258 120.147 120.400 0.007 0.000 2.057 69 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 69 K C 2.230 178.784 176.600 -0.076 0.000 1.050 69 K CA 1.562 57.836 56.287 -0.022 0.000 0.935 69 K CB -0.165 32.332 32.500 -0.004 0.000 0.715 69 K HN 0.085 nan 8.250 nan 0.000 0.439 70 R N 1.442 121.818 120.500 -0.207 0.000 2.148 70 R HA -0.184 4.155 4.340 -0.001 0.000 0.227 70 R C 2.295 178.539 176.300 -0.093 0.000 1.103 70 R CA 1.449 57.406 56.100 -0.239 0.000 0.983 70 R CB -0.054 29.930 30.300 -0.528 0.000 0.874 70 R HN 0.146 nan 8.270 nan 0.000 0.451 71 Q N 0.646 120.424 119.800 -0.037 0.000 2.079 71 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 71 Q C 1.820 177.862 176.000 0.070 0.000 0.974 71 Q CA 2.089 57.918 55.803 0.043 0.000 0.840 71 Q CB -0.142 28.660 28.738 0.107 0.000 0.898 71 Q HN 0.516 nan 8.270 nan 0.000 0.430 72 I N 0.490 121.086 120.570 0.042 0.000 2.151 72 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 72 I C 1.910 178.053 176.117 0.044 0.000 1.080 72 I CA 1.923 63.248 61.300 0.043 0.000 1.339 72 I CB -0.562 37.452 38.000 0.024 0.000 1.039 72 I HN 0.353 nan 8.210 nan 0.000 0.409 73 E N 0.921 121.139 120.200 0.030 0.000 2.208 73 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 73 E C 2.283 178.914 176.600 0.051 0.000 0.988 73 E CA 0.782 57.202 56.400 0.033 0.000 0.828 73 E CB -0.068 29.646 29.700 0.023 0.000 0.763 73 E HN 0.476 nan 8.360 nan 0.000 0.478 74 L N 0.520 121.790 121.223 0.078 0.000 2.072 74 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 74 L C 2.355 179.294 176.870 0.115 0.000 1.079 74 L CA 0.854 55.769 54.840 0.125 0.000 0.752 74 L CB -0.153 42.018 42.059 0.186 0.000 0.906 74 L HN 0.145 nan 8.230 nan 0.000 0.436 75 I N -0.396 120.266 120.570 0.152 0.000 2.202 75 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 75 I C 2.726 178.852 176.117 0.014 0.000 1.091 75 I CA 1.205 62.574 61.300 0.115 0.000 1.368 75 I CB -0.294 37.820 38.000 0.190 0.000 1.058 75 I HN 0.194 nan 8.210 nan 0.000 0.410 76 A N 0.086 122.918 122.820 0.020 0.000 1.898 76 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 76 A C 2.176 179.740 177.584 -0.033 0.000 1.181 76 A CA 1.760 53.794 52.037 -0.005 0.000 0.620 76 A CB -0.492 18.513 19.000 0.008 0.000 0.819 76 A HN 0.364 nan 8.150 nan 0.000 0.442 77 E N -0.165 120.023 120.200 -0.020 0.000 2.077 77 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 77 E C 1.880 178.394 176.600 -0.143 0.000 0.989 77 E CA 1.382 57.751 56.400 -0.051 0.000 0.800 77 E CB -0.959 28.742 29.700 0.001 0.000 0.746 77 E HN 0.509 nan 8.360 nan 0.000 0.452 78 C N 0.025 119.259 119.300 -0.110 0.000 2.403 78 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 78 C C 2.607 177.482 174.990 -0.191 0.000 1.248 78 C CA 0.755 59.694 59.018 -0.133 0.000 1.762 78 C CB -1.114 26.491 27.740 -0.225 0.000 2.014 78 C HN 0.441 nan 8.230 nan 0.000 0.486 79 L N 0.236 121.369 121.223 -0.150 0.000 1.993 79 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 79 L C 2.714 179.477 176.870 -0.178 0.000 1.074 79 L CA 1.529 56.293 54.840 -0.127 0.000 0.746 79 L CB -0.916 41.101 42.059 -0.071 0.000 0.896 79 L HN 0.265 nan 8.230 nan 0.000 0.435 80 K N 0.472 120.775 120.400 -0.163 0.000 2.228 80 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 80 K C 2.125 178.572 176.600 -0.254 0.000 1.045 80 K CA 1.528 57.729 56.287 -0.144 0.000 0.931 80 K CB 0.025 32.477 32.500 -0.079 0.000 0.727 80 K HN 0.291 nan 8.250 nan 0.000 0.458 81 R N -1.348 118.837 120.500 -0.525 0.000 2.200 81 R HA -0.003 4.337 4.340 -0.001 0.000 0.208 81 R C 0.955 176.809 176.300 -0.744 0.000 1.033 81 R CA 0.735 56.260 56.100 -0.958 0.000 1.000 81 R CB 0.247 29.602 30.300 -1.575 0.000 0.906 81 R HN 0.420 nan 8.270 nan 0.000 0.462 82 G N 1.151 109.658 108.800 -0.488 0.000 2.203 82 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.231 82 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.231 82 G C -0.316 174.518 174.900 -0.110 0.000 1.058 82 G CA -0.495 44.461 45.100 -0.240 0.000 0.781 82 G HN 0.070 nan 8.290 nan 0.000 0.496 83 F N 0.575 120.439 119.950 -0.144 0.000 2.379 83 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 83 F C 1.000 176.728 175.800 -0.120 0.000 1.096 83 F CA -1.773 56.141 58.000 -0.143 0.000 1.105 83 F CB 0.856 39.744 39.000 -0.187 0.000 1.189 83 F HN 0.148 nan 8.300 nan 0.000 0.515 84 N N 3.525 122.298 118.700 0.122 0.000 2.918 84 N HA 0.370 5.109 4.740 -0.001 0.000 0.247 84 N C -0.859 174.652 175.510 0.002 0.000 1.117 84 N CA -0.266 52.805 53.050 0.034 0.000 1.005 84 N CB 0.209 38.709 38.487 0.022 0.000 1.297 84 N HN 0.414 nan 8.380 nan 0.000 0.513 85 I N -2.141 118.422 120.570 -0.011 0.000 2.498 85 I HA 0.460 4.630 4.170 -0.001 0.000 0.301 85 I C -0.144 175.996 176.117 0.038 0.000 0.984 85 I CA -0.996 60.294 61.300 -0.016 0.000 1.204 85 I CB 1.740 39.656 38.000 -0.139 0.000 1.362 85 I HN 0.111 nan 8.210 nan 0.000 0.471 86 K N 4.717 125.167 120.400 0.083 0.000 2.507 86 K HA 0.333 4.653 4.320 -0.001 0.000 0.253 86 K C -1.455 175.217 176.600 0.119 0.000 0.969 86 K CA -0.262 56.071 56.287 0.077 0.000 0.908 86 K CB 0.672 33.203 32.500 0.053 0.000 1.127 86 K HN 0.898 nan 8.250 nan 0.000 0.437 87 D N 3.156 123.620 120.400 0.107 0.000 2.956 87 D HA -0.095 4.545 4.640 -0.001 0.000 0.172 87 D C 0.144 176.527 176.300 0.139 0.000 1.072 87 D CA 0.383 54.449 54.000 0.109 0.000 1.205 87 D CB -0.071 40.795 40.800 0.110 0.000 0.555 87 D HN 0.769 nan 8.370 nan 0.000 0.529 88 T N -1.816 112.789 114.554 0.085 0.000 3.086 88 T HA 0.165 4.514 4.350 -0.001 0.000 0.250 88 T C 0.880 175.617 174.700 0.061 0.000 1.074 88 T CA 0.847 62.991 62.100 0.072 0.000 0.988 88 T CB 0.460 69.352 68.868 0.040 0.000 0.988 88 T HN 0.392 nan 8.240 nan 0.000 0.530 89 T N -0.159 114.426 114.554 0.052 0.000 2.893 89 T HA 0.672 5.022 4.350 -0.001 0.000 0.291 89 T C 0.121 174.837 174.700 0.027 0.000 1.028 89 T CA -0.422 61.697 62.100 0.032 0.000 0.995 89 T CB 1.612 70.487 68.868 0.012 0.000 1.051 89 T HN 0.462 nan 8.240 nan 0.000 0.470 90 V N 1.611 121.534 119.914 0.015 0.000 3.332 90 V HA 0.270 4.390 4.120 -0.001 0.000 0.305 90 V C 0.383 176.448 176.094 -0.048 0.000 1.114 90 V CA -0.300 61.998 62.300 -0.003 0.000 1.194 90 V CB 0.579 32.397 31.823 -0.008 0.000 1.027 90 V HN 1.206 nan 8.190 nan 0.000 0.492 91 Q N 1.887 121.627 119.800 -0.100 0.000 2.259 91 Q HA 0.246 4.586 4.340 -0.001 0.000 0.249 91 Q C -0.651 175.201 176.000 -0.246 0.000 0.914 91 Q CA -0.653 55.047 55.803 -0.172 0.000 0.904 91 Q CB 1.248 29.866 28.738 -0.200 0.000 1.213 91 Q HN 0.960 nan 8.270 nan 0.000 0.428 92 D N 3.813 124.102 120.400 -0.186 0.000 2.317 92 D HA 0.105 4.744 4.640 -0.001 0.000 0.252 92 D C 0.347 176.509 176.300 -0.231 0.000 1.174 92 D CA -0.197 53.701 54.000 -0.171 0.000 0.866 92 D CB 0.601 41.339 40.800 -0.105 0.000 1.127 92 D HN 0.639 nan 8.370 nan 0.000 0.467 93 I N 0.669 121.088 120.570 -0.251 0.000 4.009 93 I HA 0.140 4.309 4.170 -0.001 0.000 0.331 93 I C 0.945 176.984 176.117 -0.130 0.000 1.462 93 I CA -0.395 60.751 61.300 -0.256 0.000 1.117 93 I CB 0.210 37.960 38.000 -0.416 0.000 1.091 93 I HN 0.157 nan 8.210 nan 0.000 0.410 94 S N 0.786 116.429 115.700 -0.094 0.000 2.595 94 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 94 S C 1.431 176.009 174.600 -0.037 0.000 0.974 94 S CA 0.954 59.126 58.200 -0.047 0.000 0.942 94 S CB -0.731 62.447 63.200 -0.037 0.000 0.766 94 S HN 0.741 nan 8.310 nan 0.000 0.536 95 D N 1.433 121.801 120.400 -0.055 0.000 2.317 95 D HA -0.003 4.637 4.640 -0.001 0.000 0.211 95 D C 0.700 176.981 176.300 -0.033 0.000 0.966 95 D CA 0.104 54.079 54.000 -0.042 0.000 0.876 95 D CB -0.227 40.541 40.800 -0.053 0.000 0.927 95 D HN 0.443 nan 8.370 nan 0.000 0.519 96 I N 2.189 122.737 120.570 -0.038 0.000 2.395 96 I HA 0.171 4.340 4.170 -0.001 0.000 0.289 96 I C -2.192 173.964 176.117 0.064 0.000 1.023 96 I CA -2.066 59.221 61.300 -0.022 0.000 1.350 96 I CB 0.814 38.780 38.000 -0.057 0.000 1.409 96 I HN -0.319 nan 8.210 nan 0.000 0.507 97 P HA -0.063 nan 4.420 nan 0.000 0.265 97 P C 0.450 177.878 177.300 0.214 0.000 1.187 97 P CA 0.030 63.241 63.100 0.184 0.000 0.766 97 P CB 0.521 32.369 31.700 0.245 0.000 0.820 98 Q N 3.266 123.142 119.800 0.127 0.000 2.173 98 Q HA -0.277 4.063 4.340 -0.001 0.000 0.208 98 Q C 1.663 177.718 176.000 0.092 0.000 0.989 98 Q CA 2.021 57.880 55.803 0.094 0.000 0.872 98 Q CB -0.134 28.639 28.738 0.058 0.000 0.909 98 Q HN 0.605 nan 8.270 nan 0.000 0.420 99 E N -0.702 119.535 120.200 0.063 0.000 2.267 99 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 99 E C 1.208 177.736 176.600 -0.118 0.000 0.998 99 E CA 1.058 57.421 56.400 -0.062 0.000 0.830 99 E CB -0.318 29.276 29.700 -0.177 0.000 0.751 99 E HN 0.502 nan 8.360 nan 0.000 0.491 100 F N 1.184 121.158 119.950 0.039 0.000 2.698 100 F HA 0.214 4.741 4.527 -0.000 0.000 0.295 100 F C 1.189 177.026 175.800 0.061 0.000 1.124 100 F CA 0.120 58.142 58.000 0.036 0.000 1.426 100 F CB 0.303 39.308 39.000 0.009 0.000 1.120 100 F HN -0.210 nan 8.300 nan 0.000 0.583 101 R N 1.038 121.675 120.500 0.229 0.000 3.657 101 R HA 0.344 4.684 4.340 -0.001 0.000 0.220 101 R C 0.418 176.799 176.300 0.136 0.000 1.548 101 R CA -0.208 56.000 56.100 0.179 0.000 1.465 101 R CB -0.215 30.168 30.300 0.137 0.000 1.330 101 R HN 0.113 nan 8.270 nan 0.000 0.707 102 G N 0.251 109.131 108.800 0.134 0.000 2.488 102 G HA2 0.159 4.118 3.960 -0.001 0.000 0.318 102 G HA3 0.159 4.118 3.960 -0.001 0.000 0.318 102 G C -0.878 174.124 174.900 0.171 0.000 1.188 102 G CA -0.286 44.879 45.100 0.109 0.000 0.944 102 G HN 0.232 nan 8.290 nan 0.000 0.495 103 D N -1.724 118.774 120.400 0.163 0.000 2.442 103 D HA 0.631 5.271 4.640 -0.001 0.000 0.254 103 D C -1.407 175.045 176.300 0.253 0.000 1.069 103 D CA -0.280 53.860 54.000 0.232 0.000 1.017 103 D CB 1.668 42.574 40.800 0.177 0.000 1.172 103 D HN 0.243 nan 8.370 nan 0.000 0.561 104 Y N 0.040 120.381 120.300 0.068 0.000 2.592 104 Y HA 0.506 5.056 4.550 -0.001 0.000 0.334 104 Y C -2.091 173.750 175.900 -0.097 0.000 1.136 104 Y CA -1.065 56.965 58.100 -0.116 0.000 1.042 104 Y CB 0.973 39.224 38.460 -0.348 0.000 1.325 104 Y HN 0.369 nan 8.280 nan 0.000 0.457 105 I N 7.903 128.032 120.570 -0.734 0.000 2.531 105 I HA 0.450 4.619 4.170 -0.001 0.000 0.283 105 I C -2.761 172.895 176.117 -0.769 0.000 1.083 105 I CA -2.033 58.918 61.300 -0.582 0.000 1.071 105 I CB 1.838 39.707 38.000 -0.218 0.000 1.210 105 I HN 0.506 nan 8.210 nan 0.000 0.450 106 P HA 0.127 nan 4.420 nan 0.000 0.276 106 P C -0.788 176.393 177.300 -0.198 0.000 1.235 106 P CA 0.153 62.960 63.100 -0.488 0.000 0.772 106 P CB 0.653 32.140 31.700 -0.355 0.000 0.871 107 H N 2.633 121.625 119.070 -0.131 0.000 2.732 107 H HA 0.037 4.593 4.556 -0.001 0.000 0.351 107 H C 1.173 176.472 175.328 -0.048 0.000 1.090 107 H CA 0.485 56.496 56.048 -0.061 0.000 1.431 107 H CB 0.899 30.653 29.762 -0.014 0.000 1.447 107 H HN 0.545 nan 8.280 nan 0.000 0.582 108 E N 2.923 123.053 120.200 -0.117 0.000 2.147 108 E HA -0.227 4.123 4.350 -0.001 0.000 0.199 108 E C 1.758 178.440 176.600 0.136 0.000 1.005 108 E CA 1.356 57.758 56.400 0.005 0.000 0.810 108 E CB 0.127 29.796 29.700 -0.052 0.000 0.736 108 E HN 0.728 nan 8.360 nan 0.000 0.460 109 A N 0.237 123.251 122.820 0.324 0.000 1.968 109 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 109 A C 2.298 179.954 177.584 0.119 0.000 1.169 109 A CA 1.187 53.325 52.037 0.169 0.000 0.638 109 A CB -0.162 18.896 19.000 0.097 0.000 0.812 109 A HN 0.091 nan 8.150 nan 0.000 0.446 110 S N -0.049 115.734 115.700 0.138 0.000 2.368 110 S HA -0.071 4.399 4.470 -0.001 0.000 0.224 110 S C 1.793 176.399 174.600 0.010 0.000 1.029 110 S CA 1.309 59.572 58.200 0.104 0.000 0.988 110 S CB -0.407 62.855 63.200 0.103 0.000 0.838 110 S HN 0.561 nan 8.310 nan 0.000 0.462 111 I N 1.669 122.231 120.570 -0.013 0.000 2.286 111 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 111 I C 2.660 178.786 176.117 0.015 0.000 1.115 111 I CA 1.155 62.434 61.300 -0.035 0.000 1.392 111 I CB -0.976 37.013 38.000 -0.019 0.000 1.065 111 I HN 0.235 nan 8.210 nan 0.000 0.418 112 A N 1.747 124.592 122.820 0.043 0.000 1.933 112 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 112 A C 2.332 179.955 177.584 0.064 0.000 1.175 112 A CA 1.286 53.352 52.037 0.048 0.000 0.628 112 A CB -0.664 18.366 19.000 0.049 0.000 0.814 112 A HN 0.375 nan 8.150 nan 0.000 0.444 113 I N -0.992 119.638 120.570 0.100 0.000 2.163 113 I HA -0.223 3.946 4.170 -0.001 0.000 0.243 113 I C 2.754 178.976 176.117 0.175 0.000 1.085 113 I CA 1.655 63.045 61.300 0.151 0.000 1.347 113 I CB -0.572 37.572 38.000 0.240 0.000 1.044 113 I HN 0.304 nan 8.210 nan 0.000 0.408 114 S N -0.061 115.750 115.700 0.185 0.000 2.383 114 S HA -0.240 4.230 4.470 -0.001 0.000 0.227 114 S C 1.864 176.503 174.600 0.065 0.000 1.026 114 S CA 1.448 59.746 58.200 0.162 0.000 0.981 114 S CB -0.164 63.084 63.200 0.080 0.000 0.818 114 S HN 0.356 nan 8.310 nan 0.000 0.472 115 Q N 1.857 121.683 119.800 0.043 0.000 1.985 115 Q HA -0.094 4.245 4.340 -0.001 0.000 0.207 115 Q C 2.091 178.094 176.000 0.004 0.000 0.996 115 Q CA 2.434 58.249 55.803 0.020 0.000 0.851 115 Q CB -1.038 27.714 28.738 0.022 0.000 0.921 115 Q HN 0.472 nan 8.270 nan 0.000 0.418 116 A N 0.244 123.074 122.820 0.016 0.000 1.927 116 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 116 A C 2.160 179.735 177.584 -0.014 0.000 1.185 116 A CA 2.221 54.261 52.037 0.005 0.000 0.639 116 A CB -0.755 18.255 19.000 0.018 0.000 0.820 116 A HN 0.363 nan 8.150 nan 0.000 0.451 117 R N -0.694 119.799 120.500 -0.011 0.000 2.081 117 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 117 R C 1.780 178.023 176.300 -0.095 0.000 1.131 117 R CA 1.505 57.582 56.100 -0.037 0.000 0.960 117 R CB -0.950 29.334 30.300 -0.026 0.000 0.856 117 R HN 0.413 nan 8.270 nan 0.000 0.436 118 L N 0.565 121.712 121.223 -0.127 0.000 2.044 118 L HA -0.077 4.263 4.340 -0.001 0.000 0.205 118 L C 1.767 178.552 176.870 -0.141 0.000 1.075 118 L CA 1.914 56.608 54.840 -0.244 0.000 0.747 118 L CB -0.793 41.125 42.059 -0.235 0.000 0.903 118 L HN 0.145 nan 8.230 nan 0.000 0.435 119 D N -0.301 120.049 120.400 -0.084 0.000 2.123 119 D HA -0.204 4.436 4.640 -0.001 0.000 0.196 119 D C 2.056 178.315 176.300 -0.069 0.000 0.992 119 D CA 1.457 55.419 54.000 -0.064 0.000 0.833 119 D CB 0.027 40.813 40.800 -0.024 0.000 0.954 119 D HN 0.580 nan 8.370 nan 0.000 0.455 120 E N 0.287 120.456 120.200 -0.053 0.000 2.299 120 E HA -0.042 4.307 4.350 -0.001 0.000 0.193 120 E C 1.648 178.226 176.600 -0.038 0.000 0.998 120 E CA 0.382 56.760 56.400 -0.036 0.000 0.851 120 E CB -0.021 29.669 29.700 -0.018 0.000 0.795 120 E HN 0.119 nan 8.360 nan 0.000 0.492 121 K N 1.113 121.481 120.400 -0.053 0.000 2.097 121 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 121 K C 2.203 178.748 176.600 -0.091 0.000 1.050 121 K CA 0.759 57.043 56.287 -0.006 0.000 0.938 121 K CB -0.138 32.388 32.500 0.044 0.000 0.718 121 K HN 0.244 nan 8.250 nan 0.000 0.442 122 I N 1.300 121.686 120.570 -0.308 0.000 2.058 122 I HA -0.288 3.881 4.170 -0.001 0.000 0.235 122 I C 2.472 178.504 176.117 -0.142 0.000 1.053 122 I CA 1.429 62.421 61.300 -0.513 0.000 1.313 122 I CB -0.656 37.017 38.000 -0.545 0.000 1.039 122 I HN 0.067 nan 8.210 nan 0.000 0.396 123 A N -0.062 122.709 122.820 -0.082 0.000 2.139 123 A HA -0.255 4.064 4.320 -0.001 0.000 0.221 123 A C 2.247 179.823 177.584 -0.013 0.000 1.159 123 A CA 1.458 53.482 52.037 -0.022 0.000 0.662 123 A CB -0.600 18.393 19.000 -0.013 0.000 0.796 123 A HN 0.522 nan 8.150 nan 0.000 0.463 124 Q N -0.816 118.988 119.800 0.006 0.000 1.985 124 Q HA -0.114 4.225 4.340 -0.001 0.000 0.207 124 Q C 0.557 176.527 176.000 -0.049 0.000 0.996 124 Q CA 1.161 56.982 55.803 0.031 0.000 0.851 124 Q CB -0.023 28.790 28.738 0.124 0.000 0.921 124 Q HN 0.433 nan 8.270 nan 0.000 0.418 125 R N -0.571 119.901 120.500 -0.046 0.000 2.734 125 R HA 0.195 4.534 4.340 -0.001 0.000 0.268 125 R C -2.163 174.118 176.300 -0.032 0.000 1.785 125 R CA -1.564 54.333 56.100 -0.338 0.000 1.461 125 R CB 1.166 30.660 30.300 -1.345 0.000 1.308 125 R HN 0.030 nan 8.270 nan 0.000 0.586 126 P HA -0.123 nan 4.420 nan 0.000 0.216 126 P C 0.888 178.302 177.300 0.190 0.000 1.153 126 P CA 1.601 64.790 63.100 0.148 0.000 0.858 126 P CB 0.263 32.021 31.700 0.098 0.000 0.789 127 T N -2.936 111.637 114.554 0.033 0.000 3.155 127 T HA -0.109 4.240 4.350 -0.001 0.000 0.264 127 T C 0.816 175.578 174.700 0.103 0.000 1.160 127 T CA 0.590 62.717 62.100 0.046 0.000 1.075 127 T CB -0.636 68.207 68.868 -0.041 0.000 0.921 127 T HN 0.196 nan 8.240 nan 0.000 0.533 128 W N 0.569 121.857 121.300 -0.020 0.000 3.114 128 W HA 0.369 5.030 4.660 0.000 0.000 0.279 128 W C -0.225 175.975 176.519 -0.532 0.000 1.277 128 W CA -1.265 55.911 57.345 -0.282 0.000 1.630 128 W CB -0.298 28.925 29.460 -0.395 0.000 1.087 128 W HN 0.262 nan 8.180 nan 0.000 0.637 129 Y N 1.297 121.717 120.300 0.199 0.000 2.377 129 Y HA 0.410 4.959 4.550 -0.001 0.000 0.339 129 Y C 0.598 176.705 175.900 0.345 0.000 1.011 129 Y CA -0.743 57.425 58.100 0.113 0.000 1.093 129 Y CB 1.250 39.578 38.460 -0.220 0.000 1.201 129 Y HN -0.415 nan 8.280 nan 0.000 0.455 130 K N 1.947 122.634 120.400 0.478 0.000 2.444 130 K HA 0.432 4.752 4.320 -0.001 0.000 0.252 130 K C -2.041 174.930 176.600 0.619 0.000 0.993 130 K CA -1.273 55.306 56.287 0.487 0.000 0.847 130 K CB 3.025 35.692 32.500 0.278 0.000 1.340 130 K HN 0.621 nan 8.250 nan 0.000 0.446 131 Y N 0.541 121.043 120.300 0.336 0.000 2.333 131 Y HA 0.181 4.730 4.550 -0.001 0.000 0.324 131 Y C -1.058 175.047 175.900 0.341 0.000 1.033 131 Y CA -0.622 57.675 58.100 0.330 0.000 1.224 131 Y CB 0.340 38.951 38.460 0.251 0.000 1.120 131 Y HN 0.717 nan 8.280 nan 0.000 0.457 132 Y N 3.254 123.405 120.300 -0.249 0.000 4.032 132 Y HA -0.197 4.353 4.550 -0.000 0.000 0.230 132 Y C 1.372 177.236 175.900 -0.059 0.000 1.202 132 Y CA 1.290 59.221 58.100 -0.282 0.000 1.878 132 Y CB -1.066 37.119 38.460 -0.458 0.000 1.586 132 Y HN 1.097 nan 8.280 nan 0.000 0.673 133 G N 0.235 109.132 108.800 0.161 0.000 2.198 133 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 133 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 133 G C -0.006 174.975 174.900 0.135 0.000 1.025 133 G CA 0.571 45.764 45.100 0.156 0.000 0.769 133 G HN 0.460 nan 8.290 nan 0.000 0.507 134 K N -0.540 119.955 120.400 0.157 0.000 2.316 134 K HA 0.754 5.073 4.320 -0.001 0.000 0.251 134 K C 0.250 176.935 176.600 0.143 0.000 0.934 134 K CA -0.157 56.204 56.287 0.123 0.000 0.802 134 K CB 2.161 34.718 32.500 0.096 0.000 1.171 134 K HN 0.495 nan 8.250 nan 0.000 0.426 135 A N 3.602 126.487 122.820 0.107 0.000 3.078 135 A HA 0.179 4.498 4.320 -0.001 0.000 0.279 135 A C 0.905 178.506 177.584 0.028 0.000 1.594 135 A CA -0.436 51.671 52.037 0.116 0.000 1.301 135 A CB -1.185 17.878 19.000 0.104 0.000 1.162 135 A HN 0.947 nan 8.150 nan 0.000 0.585 136 I N -2.219 118.283 120.570 -0.114 0.000 2.584 136 I HA 0.096 4.265 4.170 -0.001 0.000 0.255 136 I C -0.035 175.929 176.117 -0.254 0.000 1.145 136 I CA 0.109 61.248 61.300 -0.268 0.000 1.462 136 I CB -0.253 37.478 38.000 -0.447 0.000 1.102 136 I HN 0.381 nan 8.210 nan 0.000 0.433 137 Y N 2.769 123.121 120.300 0.086 0.000 2.377 137 Y HA 0.596 5.146 4.550 -0.001 0.000 0.330 137 Y C 0.713 176.645 175.900 0.053 0.000 1.108 137 Y CA -0.401 57.740 58.100 0.068 0.000 1.308 137 Y CB 0.312 38.832 38.460 0.100 0.000 1.216 137 Y HN 0.149 nan 8.280 nan 0.000 0.518 138 A N 0.000 122.919 122.820 0.165 0.000 2.254 138 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 138 A CA 0.000 52.090 52.037 0.088 0.000 0.836 138 A CB 0.000 19.029 19.000 0.049 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486