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 3kvz_1_D DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.064 176.300 -0.393 0.000 1.140 5 M CA 0.000 54.736 55.300 -0.941 0.000 0.988 5 M CB 0.000 32.097 32.600 -0.838 0.000 1.302 6 R N 1.585 121.926 120.500 -0.266 0.000 2.337 6 R HA 0.704 5.044 4.340 0.000 0.000 0.319 6 R C -0.837 175.382 176.300 -0.134 0.000 0.954 6 R CA -0.756 55.256 56.100 -0.147 0.000 0.840 6 R CB 1.045 31.304 30.300 -0.068 0.000 1.164 6 R HN 0.358 nan 8.270 nan 0.000 0.472 7 V N 3.744 123.571 119.914 -0.145 0.000 2.726 7 V HA 0.009 4.129 4.120 0.000 0.000 0.304 7 V C 1.635 177.684 176.094 -0.076 0.000 1.115 7 V CA 2.118 64.339 62.300 -0.132 0.000 1.264 7 V CB 0.489 32.243 31.823 -0.116 0.000 0.867 7 V HN 1.172 nan 8.190 nan 0.000 0.498 8 G N 2.011 110.775 108.800 -0.060 0.000 2.199 8 G HA2 -0.168 3.792 3.960 0.000 0.000 0.254 8 G HA3 -0.168 3.792 3.960 0.000 0.000 0.254 8 G C 0.209 175.121 174.900 0.021 0.000 0.982 8 G CA 0.632 45.724 45.100 -0.013 0.000 0.632 8 G HN 1.411 nan 8.290 nan 0.000 0.529 9 E N 0.426 120.640 120.200 0.023 0.000 2.384 9 E HA 0.635 4.985 4.350 0.000 0.000 0.266 9 E C 0.323 177.004 176.600 0.135 0.000 1.012 9 E CA 0.475 56.920 56.400 0.075 0.000 0.901 9 E CB 0.295 30.042 29.700 0.078 0.000 0.967 9 E HN 0.718 nan 8.360 nan 0.000 0.435 10 R N 0.698 121.286 120.500 0.148 0.000 2.445 10 R HA 0.594 4.934 4.340 0.000 0.000 0.308 10 R C -1.121 175.322 176.300 0.238 0.000 0.961 10 R CA -0.554 55.649 56.100 0.172 0.000 0.862 10 R CB 1.075 31.437 30.300 0.104 0.000 1.144 10 R HN 0.646 nan 8.270 nan 0.000 0.447 11 F N 2.265 122.272 119.950 0.095 0.000 2.495 11 F HA 0.544 5.071 4.527 0.000 0.000 0.327 11 F C -0.535 175.281 175.800 0.027 0.000 1.103 11 F CA -0.423 57.608 58.000 0.052 0.000 0.949 11 F CB 1.874 40.896 39.000 0.036 0.000 1.142 11 F HN 0.497 nan 8.300 nan 0.000 0.457 12 T N 3.457 117.539 114.554 -0.786 0.000 2.893 12 T HA 0.430 4.780 4.350 0.000 0.000 0.291 12 T C -1.778 172.383 174.700 -0.898 0.000 1.028 12 T CA -0.535 61.162 62.100 -0.671 0.000 0.995 12 T CB 1.434 70.134 68.868 -0.281 0.000 1.051 12 T HN 0.925 nan 8.240 nan 0.000 0.470 13 H N 1.980 120.624 119.070 -0.710 0.000 2.877 13 H HA 0.372 4.928 4.556 0.000 0.000 0.347 13 H C -1.655 173.461 175.328 -0.352 0.000 1.042 13 H CA -0.689 54.998 56.048 -0.601 0.000 1.276 13 H CB 1.796 31.197 29.762 -0.603 0.000 1.681 13 H HN 0.703 nan 8.280 nan 0.000 0.521 14 D N 4.296 124.433 120.400 -0.438 0.000 2.198 14 D HA 0.255 4.895 4.640 0.000 0.000 0.247 14 D C -1.023 175.097 176.300 -0.300 0.000 1.010 14 D CA -0.248 53.555 54.000 -0.329 0.000 0.880 14 D CB 2.405 43.071 40.800 -0.223 0.000 1.209 14 D HN 0.337 nan 8.370 nan 0.000 0.451 15 F N 1.328 121.036 119.950 -0.403 0.000 2.653 15 F HA 0.201 4.728 4.527 -0.000 0.000 0.327 15 F C -1.136 174.482 175.800 -0.304 0.000 1.195 15 F CA -0.732 57.054 58.000 -0.357 0.000 0.993 15 F CB 1.163 39.943 39.000 -0.366 0.000 1.259 15 F HN 0.022 nan 8.300 nan 0.000 0.478 16 V N 6.298 125.817 119.914 -0.658 0.000 2.521 16 V HA 0.127 4.247 4.120 0.000 0.000 0.286 16 V C 0.102 175.717 176.094 -0.798 0.000 1.034 16 V CA -0.527 61.439 62.300 -0.557 0.000 1.045 16 V CB 0.920 32.496 31.823 -0.411 0.000 0.974 16 V HN 0.517 nan 8.190 nan 0.000 0.480 17 V N 9.375 128.958 119.914 -0.551 0.000 2.421 17 V HA 0.163 4.283 4.120 0.000 0.000 0.271 17 V C -1.573 174.280 176.094 -0.403 0.000 1.031 17 V CA -0.901 61.090 62.300 -0.516 0.000 1.032 17 V CB 0.653 32.175 31.823 -0.501 0.000 1.009 17 V HN 0.802 nan 8.190 nan 0.000 0.477 18 P HA 0.356 nan 4.420 nan 0.000 0.281 18 P C -2.362 174.741 177.300 -0.329 0.000 1.264 18 P CA -2.200 60.682 63.100 -0.364 0.000 0.824 18 P CB 0.768 32.193 31.700 -0.458 0.000 1.092 19 P HA -0.153 nan 4.420 nan 0.000 0.219 19 P C 1.083 178.170 177.300 -0.354 0.000 1.146 19 P CA 1.579 64.595 63.100 -0.140 0.000 0.808 19 P CB -0.605 31.083 31.700 -0.020 0.000 0.779 20 H N -1.989 116.800 119.070 -0.468 0.000 2.555 20 H HA 0.261 4.817 4.556 0.000 0.000 0.283 20 H C 0.474 175.438 175.328 -0.607 0.000 1.037 20 H CA 0.269 55.777 56.048 -0.899 0.000 1.169 20 H CB -0.117 29.395 29.762 -0.416 0.000 1.375 20 H HN -0.013 nan 8.280 nan 0.000 0.582 21 K N 1.703 121.757 120.400 -0.578 0.000 2.478 21 K HA 0.109 4.429 4.320 0.000 0.000 0.205 21 K C 0.637 177.327 176.600 0.149 0.000 1.033 21 K CA 0.113 56.089 56.287 -0.518 0.000 1.091 21 K CB 0.920 33.213 32.500 -0.345 0.000 0.844 21 K HN 0.503 nan 8.250 nan 0.000 0.507 22 T N -2.948 111.717 114.554 0.186 0.000 2.824 22 T HA 0.120 4.470 4.350 0.000 0.000 0.277 22 T C 1.533 176.454 174.700 0.369 0.000 0.975 22 T CA -0.329 61.960 62.100 0.316 0.000 0.966 22 T CB 1.339 70.371 68.868 0.273 0.000 1.054 22 T HN -0.141 nan 8.240 nan 0.000 0.533 23 V N 1.500 121.546 119.914 0.220 0.000 2.343 23 V HA -0.190 3.930 4.120 0.000 0.000 0.247 23 V C 2.769 178.841 176.094 -0.037 0.000 1.051 23 V CA 2.272 64.563 62.300 -0.014 0.000 1.036 23 V CB -1.093 30.640 31.823 -0.151 0.000 0.654 23 V HN 0.955 nan 8.190 nan 0.000 0.451 24 R N -1.177 119.401 120.500 0.131 0.000 2.152 24 R HA -0.142 4.198 4.340 0.000 0.000 0.232 24 R C 2.066 178.413 176.300 0.078 0.000 1.117 24 R CA 2.069 58.234 56.100 0.109 0.000 0.981 24 R CB -0.947 29.413 30.300 0.100 0.000 0.870 24 R HN 0.687 nan 8.270 nan 0.000 0.451 25 H N -0.154 119.027 119.070 0.184 0.000 2.548 25 H HA 0.040 4.596 4.556 -0.000 0.000 0.268 25 H C 1.749 177.229 175.328 0.255 0.000 0.975 25 H CA 0.619 56.810 56.048 0.238 0.000 1.195 25 H CB 0.361 30.297 29.762 0.290 0.000 1.397 25 H HN 0.162 nan 8.280 nan 0.000 0.572 26 L N 0.220 121.570 121.223 0.213 0.000 2.027 26 L HA -0.124 4.216 4.340 0.000 0.000 0.206 26 L C 0.069 176.772 176.870 -0.277 0.000 1.074 26 L CA 1.687 56.384 54.840 -0.238 0.000 0.745 26 L CB -0.136 41.609 42.059 -0.523 0.000 0.898 26 L HN 0.034 nan 8.230 nan 0.000 0.433 27 Y N -0.670 119.636 120.300 0.011 0.000 2.805 27 Y HA 0.328 4.879 4.550 0.000 0.000 0.339 27 Y C -1.751 174.203 175.900 0.089 0.000 1.012 27 Y CA -2.061 56.085 58.100 0.077 0.000 1.262 27 Y CB 0.649 39.202 38.460 0.156 0.000 1.100 27 Y HN 0.105 nan 8.280 nan 0.000 0.559 28 P HA -0.177 nan 4.420 nan 0.000 0.222 28 P C 0.867 178.222 177.300 0.092 0.000 1.147 28 P CA 1.190 64.334 63.100 0.073 0.000 0.790 28 P CB 0.343 32.064 31.700 0.036 0.000 0.780 29 E N -0.128 120.149 120.200 0.129 0.000 2.320 29 E HA 0.047 4.397 4.350 0.000 0.000 0.189 29 E C -0.313 176.346 176.600 0.098 0.000 1.100 29 E CA -0.047 56.415 56.400 0.105 0.000 1.009 29 E CB -0.347 29.414 29.700 0.103 0.000 1.145 29 E HN -0.024 nan 8.360 nan 0.000 0.454 30 S N 1.330 117.098 115.700 0.114 0.000 2.474 30 S HA 0.384 4.854 4.470 0.000 0.000 0.321 30 S C -2.002 172.601 174.600 0.005 0.000 1.080 30 S CA -1.636 56.577 58.200 0.022 0.000 1.106 30 S CB 1.708 64.920 63.200 0.021 0.000 0.984 30 S HN -0.108 nan 8.310 nan 0.000 0.464 31 P HA 0.040 nan 4.420 nan 0.000 0.220 31 P C 0.769 178.057 177.300 -0.019 0.000 1.152 31 P CA 0.806 63.899 63.100 -0.013 0.000 0.812 31 P CB 0.173 31.859 31.700 -0.024 0.000 0.792 32 E N -1.047 119.075 120.200 -0.131 0.000 2.153 32 E HA -0.104 4.246 4.350 0.000 0.000 0.194 32 E C 1.571 178.156 176.600 -0.024 0.000 0.988 32 E CA 1.123 57.433 56.400 -0.150 0.000 0.811 32 E CB -0.877 28.624 29.700 -0.332 0.000 0.746 32 E HN 0.376 nan 8.360 nan 0.000 0.466 33 F N -0.476 119.452 119.950 -0.037 0.000 2.619 33 F HA 0.208 4.735 4.527 -0.000 0.000 0.293 33 F C 2.141 177.990 175.800 0.080 0.000 1.119 33 F CA -0.070 57.851 58.000 -0.133 0.000 1.445 33 F CB 0.175 39.024 39.000 -0.252 0.000 1.119 33 F HN 0.023 nan 8.300 nan 0.000 0.573 34 A N -0.235 122.735 122.820 0.250 0.000 2.131 34 A HA -0.153 4.167 4.320 0.000 0.000 0.220 34 A C 1.642 179.343 177.584 0.197 0.000 1.158 34 A CA 1.452 53.595 52.037 0.176 0.000 0.665 34 A CB -0.317 18.746 19.000 0.105 0.000 0.795 34 A HN 0.209 nan 8.150 nan 0.000 0.460 35 E N -1.556 118.805 120.200 0.267 0.000 2.558 35 E HA 0.253 4.603 4.350 0.000 0.000 0.205 35 E C -0.687 176.080 176.600 0.278 0.000 1.006 35 E CA -0.397 56.135 56.400 0.221 0.000 0.961 35 E CB -0.025 29.766 29.700 0.152 0.000 1.044 35 E HN 0.624 nan 8.360 nan 0.000 0.465 36 F N 1.982 122.008 119.950 0.128 0.000 2.444 36 F HA 0.161 4.689 4.527 0.001 0.000 0.331 36 F C -1.417 174.434 175.800 0.085 0.000 1.167 36 F CA -1.908 56.161 58.000 0.114 0.000 1.262 36 F CB 0.325 39.401 39.000 0.127 0.000 1.196 36 F HN -0.120 nan 8.300 nan 0.000 0.583 37 P HA -0.053 nan 4.420 nan 0.000 0.268 37 P C -0.883 176.513 177.300 0.161 0.000 1.208 37 P CA 0.060 63.217 63.100 0.095 0.000 0.777 37 P CB 0.420 32.138 31.700 0.030 0.000 0.875 38 E N 1.335 121.612 120.200 0.128 0.000 2.148 38 E HA 0.147 4.497 4.350 0.000 0.000 0.308 38 E C -0.078 176.603 176.600 0.136 0.000 1.278 38 E CA 0.009 56.495 56.400 0.143 0.000 1.368 38 E CB -0.447 29.323 29.700 0.116 0.000 1.229 38 E HN 0.224 nan 8.360 nan 0.000 0.494 39 V N -1.798 118.216 119.914 0.168 0.000 2.960 39 V HA 0.493 4.613 4.120 0.000 0.000 0.315 39 V C 0.038 176.298 176.094 0.278 0.000 1.087 39 V CA -1.368 61.041 62.300 0.182 0.000 0.982 39 V CB 1.764 33.667 31.823 0.132 0.000 1.039 39 V HN 0.266 nan 8.190 nan 0.000 0.437 40 F N 2.616 122.643 119.950 0.128 0.000 2.571 40 F HA 0.543 5.070 4.527 -0.000 0.000 0.384 40 F C 1.012 176.967 175.800 0.258 0.000 1.058 40 F CA -0.042 58.066 58.000 0.179 0.000 1.200 40 F CB 0.289 39.391 39.000 0.170 0.000 1.077 40 F HN 0.991 nan 8.300 nan 0.000 0.558 41 A N 5.082 127.986 122.820 0.141 0.000 2.407 41 A HA 0.166 4.486 4.320 0.000 0.000 0.248 41 A C 1.216 178.688 177.584 -0.186 0.000 1.082 41 A CA -0.004 52.023 52.037 -0.017 0.000 0.785 41 A CB 0.471 19.412 19.000 -0.098 0.000 1.020 41 A HN 0.932 nan 8.150 nan 0.000 0.489 42 T N 2.361 116.888 114.554 -0.046 0.000 2.720 42 T HA -0.139 4.211 4.350 0.000 0.000 0.268 42 T C 2.002 176.539 174.700 -0.271 0.000 1.037 42 T CA 2.135 64.166 62.100 -0.116 0.000 1.144 42 T CB -0.381 68.523 68.868 0.060 0.000 0.864 42 T HN 0.921 nan 8.240 nan 0.000 0.444 43 G N 0.129 108.755 108.800 -0.290 0.000 2.443 43 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 43 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 43 G C 1.150 175.815 174.900 -0.392 0.000 1.131 43 G CA 0.222 45.120 45.100 -0.336 0.000 0.775 43 G HN 0.420 nan 8.290 nan 0.000 0.547 44 F N -0.008 119.725 119.950 -0.363 0.000 2.234 44 F HA 0.241 4.768 4.527 -0.000 0.000 0.296 44 F C 2.640 178.077 175.800 -0.604 0.000 1.089 44 F CA 0.662 58.397 58.000 -0.442 0.000 1.343 44 F CB -0.417 38.322 39.000 -0.434 0.000 1.040 44 F HN 0.068 nan 8.300 nan 0.000 0.498 45 M N -0.352 118.827 119.600 -0.702 0.000 2.080 45 M HA -0.208 4.272 4.480 0.000 0.000 0.260 45 M C 2.176 178.334 176.300 -0.237 0.000 1.068 45 M CA 1.595 56.606 55.300 -0.482 0.000 1.109 45 M CB -0.314 31.942 32.600 -0.573 0.000 1.342 45 M HN -0.009 nan 8.290 nan 0.000 0.405 46 V N 0.549 120.314 119.914 -0.248 0.000 2.250 46 V HA -0.304 3.816 4.120 0.000 0.000 0.250 46 V C 2.548 178.542 176.094 -0.167 0.000 1.060 46 V CA 2.366 64.547 62.300 -0.198 0.000 1.030 46 V CB -1.776 29.942 31.823 -0.174 0.000 0.643 46 V HN 0.761 nan 8.190 nan 0.000 0.445 47 G N -0.869 107.863 108.800 -0.113 0.000 2.442 47 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 47 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 47 G C 1.566 176.493 174.900 0.045 0.000 1.141 47 G CA 1.155 46.228 45.100 -0.044 0.000 0.763 47 G HN 0.473 nan 8.290 nan 0.000 0.554 48 L N -0.033 121.234 121.223 0.074 0.000 2.179 48 L HA 0.258 4.598 4.340 0.000 0.000 0.208 48 L C 2.784 179.721 176.870 0.111 0.000 1.096 48 L CA 1.234 56.180 54.840 0.177 0.000 0.779 48 L CB -0.209 41.932 42.059 0.136 0.000 0.922 48 L HN 0.211 nan 8.230 nan 0.000 0.443 49 M N -1.090 118.498 119.600 -0.020 0.000 2.132 49 M HA -0.169 4.311 4.480 0.000 0.000 0.263 49 M C 2.101 178.280 176.300 -0.202 0.000 1.065 49 M CA 1.603 56.840 55.300 -0.105 0.000 1.122 49 M CB -0.457 32.050 32.600 -0.156 0.000 1.365 49 M HN 0.236 nan 8.290 nan 0.000 0.411 50 E N -0.369 119.674 120.200 -0.261 0.000 2.058 50 E HA -0.253 4.097 4.350 0.000 0.000 0.194 50 E C 1.766 178.340 176.600 -0.043 0.000 0.997 50 E CA 1.376 57.630 56.400 -0.244 0.000 0.801 50 E CB -0.274 29.315 29.700 -0.185 0.000 0.746 50 E HN 0.586 nan 8.360 nan 0.000 0.450 51 W N 1.537 122.721 121.300 -0.193 0.000 2.342 51 W HA -0.150 4.510 4.660 -0.000 0.000 0.297 51 W C 2.224 178.532 176.519 -0.352 0.000 1.213 51 W CA 1.663 58.888 57.345 -0.199 0.000 1.251 51 W CB -0.667 28.737 29.460 -0.093 0.000 1.136 51 W HN 0.022 nan 8.180 nan 0.000 0.526 52 A N -0.456 122.194 122.820 -0.283 0.000 1.877 52 A HA -0.223 4.097 4.320 0.000 0.000 0.216 52 A C 2.163 179.616 177.584 -0.219 0.000 1.186 52 A CA 2.048 53.881 52.037 -0.340 0.000 0.620 52 A CB -1.406 17.485 19.000 -0.182 0.000 0.822 52 A HN 0.305 nan 8.150 nan 0.000 0.443 53 C N -1.223 117.832 119.300 -0.409 0.000 2.440 53 C HA -0.028 4.432 4.460 0.000 0.000 0.278 53 C C 2.690 177.354 174.990 -0.543 0.000 1.295 53 C CA 0.791 59.269 59.018 -0.900 0.000 1.738 53 C CB -1.319 25.643 27.740 -1.297 0.000 1.987 53 C HN 0.442 nan 8.230 nan 0.000 0.492 54 V N 1.141 120.909 119.914 -0.244 0.000 2.287 54 V HA -0.258 3.862 4.120 0.000 0.000 0.248 54 V C 2.648 178.680 176.094 -0.103 0.000 1.053 54 V CA 2.004 64.248 62.300 -0.093 0.000 1.027 54 V CB -0.640 31.188 31.823 0.009 0.000 0.646 54 V HN 0.517 nan 8.190 nan 0.000 0.447 55 R N 0.035 120.439 120.500 -0.160 0.000 2.080 55 R HA -0.151 4.189 4.340 0.000 0.000 0.236 55 R C 2.475 178.518 176.300 -0.429 0.000 1.137 55 R CA 1.578 57.495 56.100 -0.304 0.000 0.943 55 R CB -0.756 29.281 30.300 -0.438 0.000 0.846 55 R HN 0.532 nan 8.270 nan 0.000 0.431 56 A N 1.895 124.430 122.820 -0.475 0.000 1.917 56 A HA -0.210 4.110 4.320 0.000 0.000 0.219 56 A C 2.175 179.828 177.584 0.116 0.000 1.182 56 A CA 1.981 53.882 52.037 -0.226 0.000 0.633 56 A CB -0.605 18.433 19.000 0.064 0.000 0.819 56 A HN 0.508 nan 8.150 nan 0.000 0.448 57 M N -1.999 117.703 119.600 0.171 0.000 2.561 57 M HA 0.452 4.932 4.480 0.000 0.000 0.238 57 M C 1.678 178.123 176.300 0.242 0.000 1.131 57 M CA 0.961 56.480 55.300 0.365 0.000 1.046 57 M CB -0.024 32.842 32.600 0.443 0.000 1.532 57 M HN 0.195 nan 8.290 nan 0.000 0.497 58 A N 1.763 124.621 122.820 0.062 0.000 1.968 58 A HA 0.094 4.414 4.320 0.000 0.000 0.217 58 A C -0.415 177.112 177.584 -0.095 0.000 1.169 58 A CA 0.674 52.704 52.037 -0.012 0.000 0.638 58 A CB -1.692 17.275 19.000 -0.055 0.000 0.812 58 A HN 0.461 nan 8.150 nan 0.000 0.446 59 P HA -0.097 nan 4.420 nan 0.000 0.231 59 P C -0.002 176.932 177.300 -0.611 0.000 1.158 59 P CA 1.009 63.785 63.100 -0.541 0.000 0.763 59 P CB -0.171 30.989 31.700 -0.900 0.000 0.805 60 Y N -2.123 118.177 120.300 0.000 0.000 2.481 60 Y HA 0.235 4.785 4.550 0.000 0.000 0.247 60 Y C 1.144 177.045 175.900 0.001 0.000 1.151 60 Y CA -0.520 57.582 58.100 0.003 0.000 1.238 60 Y CB -0.233 38.233 38.460 0.010 0.000 1.179 60 Y HN -0.173 nan 8.280 nan 0.000 0.524 61 L N 1.386 122.657 121.223 0.080 0.000 2.417 61 L HA 0.155 4.495 4.340 0.000 0.000 0.268 61 L C 0.367 177.250 176.870 0.022 0.000 1.158 61 L CA -0.322 54.544 54.840 0.044 0.000 0.819 61 L CB 0.613 42.684 42.059 0.020 0.000 1.112 61 L HN 0.101 nan 8.230 nan 0.000 0.458 62 E N 2.481 122.696 120.200 0.023 0.000 2.314 62 E HA 0.362 4.712 4.350 0.000 0.000 0.262 62 E C -2.234 174.373 176.600 0.012 0.000 1.093 62 E CA -2.055 54.355 56.400 0.017 0.000 0.908 62 E CB 0.467 30.181 29.700 0.024 0.000 1.091 62 E HN 0.287 nan 8.360 nan 0.000 0.425 63 P HA 0.173 nan 4.420 nan 0.000 0.275 63 P C 0.585 177.896 177.300 0.019 0.000 1.227 63 P CA 0.559 63.665 63.100 0.009 0.000 0.781 63 P CB 0.628 32.332 31.700 0.007 0.000 0.906 64 G N 1.160 109.972 108.800 0.021 0.000 2.241 64 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 64 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 64 G C -0.013 174.909 174.900 0.036 0.000 0.998 64 G CA -0.288 44.832 45.100 0.034 0.000 0.621 64 G HN 0.557 nan 8.290 nan 0.000 0.519 65 E N 0.411 120.621 120.200 0.017 0.000 2.231 65 E HA 0.565 4.915 4.350 0.000 0.000 0.277 65 E C 0.745 177.330 176.600 -0.025 0.000 0.999 65 E CA -0.041 56.356 56.400 -0.005 0.000 0.827 65 E CB 1.599 31.296 29.700 -0.005 0.000 1.101 65 E HN 0.379 nan 8.360 nan 0.000 0.393 66 G N 0.820 109.581 108.800 -0.065 0.000 3.212 66 G HA2 0.587 4.547 3.960 0.000 0.000 0.188 66 G HA3 0.587 4.547 3.960 0.000 0.000 0.188 66 G C -0.799 174.034 174.900 -0.112 0.000 1.254 66 G CA -0.379 44.673 45.100 -0.080 0.000 0.957 66 G HN 0.507 nan 8.290 nan 0.000 0.596 67 S N -1.619 114.005 115.700 -0.127 0.000 2.607 67 S HA 0.785 5.255 4.470 0.000 0.000 0.273 67 S C -1.416 173.082 174.600 -0.170 0.000 1.148 67 S CA -0.730 57.391 58.200 -0.132 0.000 0.833 67 S CB 1.720 64.892 63.200 -0.046 0.000 1.130 67 S HN 0.615 nan 8.310 nan 0.000 0.470 68 L N 1.066 122.189 121.223 -0.167 0.000 2.409 68 L HA 0.718 5.058 4.340 0.000 0.000 0.262 68 L C 0.571 177.400 176.870 -0.067 0.000 0.992 68 L CA -0.953 53.800 54.840 -0.145 0.000 0.817 68 L CB 2.311 44.228 42.059 -0.237 0.000 1.350 68 L HN 1.028 nan 8.230 nan 0.000 0.411 69 G N -0.465 108.339 108.800 0.006 0.000 2.403 69 G HA2 0.408 4.368 3.960 0.000 0.000 0.259 69 G HA3 0.408 4.368 3.960 0.000 0.000 0.259 69 G C 0.606 175.523 174.900 0.028 0.000 1.244 69 G CA 0.220 45.361 45.100 0.068 0.000 0.849 69 G HN 0.736 nan 8.290 nan 0.000 0.532 70 T N -1.948 112.600 114.554 -0.009 0.000 3.003 70 T HA 0.613 4.964 4.350 0.000 0.000 0.261 70 T C 0.488 175.209 174.700 0.036 0.000 1.003 70 T CA 0.545 62.651 62.100 0.011 0.000 0.917 70 T CB 0.486 69.348 68.868 -0.010 0.000 1.084 70 T HN 1.500 nan 8.240 nan 0.000 0.522 71 A N 0.574 123.435 122.820 0.067 0.000 2.582 71 A HA 0.739 5.059 4.320 0.000 0.000 0.297 71 A C -2.003 175.695 177.584 0.191 0.000 1.059 71 A CA -0.856 51.237 52.037 0.094 0.000 0.705 71 A CB 1.099 20.134 19.000 0.058 0.000 1.279 71 A HN 0.447 nan 8.150 nan 0.000 0.404 72 I N 0.854 121.509 120.570 0.141 0.000 2.619 72 I HA 0.704 4.874 4.170 0.000 0.000 0.292 72 I C -1.201 174.962 176.117 0.076 0.000 1.100 72 I CA -0.296 61.085 61.300 0.136 0.000 1.043 72 I CB 1.873 39.910 38.000 0.062 0.000 1.239 72 I HN 0.891 nan 8.210 nan 0.000 0.420 73 C N 8.676 128.021 119.300 0.074 0.000 2.660 73 C HA 0.808 5.268 4.460 0.000 0.000 0.336 73 C C -1.077 173.940 174.990 0.046 0.000 1.058 73 C CA -0.236 58.814 59.018 0.053 0.000 1.368 73 C CB -0.236 27.538 27.740 0.056 0.000 1.884 73 C HN 0.655 nan 8.230 nan 0.000 0.454 74 V N 3.404 123.337 119.914 0.030 0.000 3.049 74 V HA 0.887 5.007 4.120 0.000 0.000 0.309 74 V C -0.029 176.085 176.094 0.034 0.000 1.148 74 V CA -0.314 62.000 62.300 0.023 0.000 0.990 74 V CB 1.535 33.349 31.823 -0.014 0.000 1.039 74 V HN 0.761 nan 8.190 nan 0.000 0.430 75 T N -0.493 114.090 114.554 0.049 0.000 2.902 75 T HA 0.593 4.943 4.350 0.000 0.000 0.280 75 T C -0.415 174.365 174.700 0.134 0.000 0.992 75 T CA -0.276 61.874 62.100 0.082 0.000 1.015 75 T CB 1.125 70.041 68.868 0.080 0.000 1.044 75 T HN 1.115 nan 8.240 nan 0.000 0.520 76 H N 0.323 119.412 119.070 0.031 0.000 3.092 76 H HA 0.358 4.914 4.556 0.000 0.000 0.308 76 H C 0.352 175.707 175.328 0.045 0.000 1.047 76 H CA -0.660 55.410 56.048 0.037 0.000 1.466 76 H CB 0.987 30.763 29.762 0.024 0.000 1.597 76 H HN 0.919 nan 8.280 nan 0.000 0.512 77 T N 0.897 115.558 114.554 0.179 0.000 2.985 77 T HA 0.487 4.837 4.350 0.000 0.000 0.254 77 T C 0.551 175.280 174.700 0.047 0.000 1.021 77 T CA 0.134 62.283 62.100 0.082 0.000 0.957 77 T CB 0.796 69.715 68.868 0.085 0.000 1.047 77 T HN 0.401 nan 8.240 nan 0.000 0.511 78 A N 0.594 123.451 122.820 0.062 0.000 2.556 78 A HA 0.925 5.245 4.320 0.000 0.000 0.294 78 A C -0.732 176.852 177.584 0.001 0.000 1.091 78 A CA -0.752 51.304 52.037 0.033 0.000 0.704 78 A CB 1.352 20.392 19.000 0.067 0.000 1.300 78 A HN 0.635 nan 8.150 nan 0.000 0.406 79 A N 0.237 123.055 122.820 -0.004 0.000 2.306 79 A HA 0.825 5.145 4.320 0.000 0.000 0.330 79 A C -0.174 177.456 177.584 0.076 0.000 1.146 79 A CA -0.424 51.617 52.037 0.007 0.000 0.827 79 A CB 0.836 19.828 19.000 -0.012 0.000 1.178 79 A HN 0.887 nan 8.150 nan 0.000 0.490 80 T N 4.265 118.897 114.554 0.130 0.000 2.906 80 T HA 0.531 4.881 4.350 0.000 0.000 0.302 80 T C -2.782 171.970 174.700 0.087 0.000 1.002 80 T CA -0.749 61.418 62.100 0.112 0.000 0.988 80 T CB 1.451 70.404 68.868 0.142 0.000 0.972 80 T HN 0.576 nan 8.240 nan 0.000 0.447 81 P HA 0.344 nan 4.420 nan 0.000 0.274 81 P C -2.807 174.479 177.300 -0.023 0.000 1.246 81 P CA -1.721 61.394 63.100 0.025 0.000 0.795 81 P CB -0.391 31.316 31.700 0.012 0.000 1.006 82 P HA 0.102 nan 4.420 nan 0.000 0.268 82 P C 1.065 178.305 177.300 -0.099 0.000 1.208 82 P CA 1.046 64.090 63.100 -0.094 0.000 0.777 82 P CB -0.113 31.542 31.700 -0.075 0.000 0.875 83 G N -0.214 108.500 108.800 -0.143 0.000 2.317 83 G HA2 -0.217 3.743 3.960 0.000 0.000 0.227 83 G HA3 -0.217 3.743 3.960 0.000 0.000 0.227 83 G C -0.213 174.607 174.900 -0.133 0.000 1.042 83 G CA -0.373 44.651 45.100 -0.127 0.000 0.623 83 G HN 0.494 nan 8.290 nan 0.000 0.509 84 L N 2.414 123.560 121.223 -0.128 0.000 2.439 84 L HA 0.510 4.850 4.340 0.000 0.000 0.269 84 L C 0.938 177.706 176.870 -0.170 0.000 1.179 84 L CA 0.540 55.311 54.840 -0.115 0.000 0.828 84 L CB 0.955 42.966 42.059 -0.080 0.000 1.106 84 L HN 0.192 nan 8.230 nan 0.000 0.467 85 T N 3.047 117.518 114.554 -0.138 0.000 2.729 85 T HA 0.363 4.713 4.350 0.000 0.000 0.296 85 T C -0.035 174.573 174.700 -0.154 0.000 0.928 85 T CA -0.403 61.597 62.100 -0.166 0.000 1.045 85 T CB 0.567 69.358 68.868 -0.128 0.000 0.902 85 T HN 0.246 nan 8.240 nan 0.000 0.500 86 V N 4.655 124.450 119.914 -0.197 0.000 2.432 86 V HA 0.319 4.439 4.120 0.000 0.000 0.275 86 V C 0.572 176.525 176.094 -0.235 0.000 1.043 86 V CA -0.416 61.771 62.300 -0.189 0.000 0.925 86 V CB 1.453 33.173 31.823 -0.172 0.000 0.985 86 V HN 0.917 nan 8.190 nan 0.000 0.466 87 T N 4.996 119.317 114.554 -0.388 0.000 2.772 87 T HA 0.471 4.821 4.350 0.000 0.000 0.288 87 T C -0.322 174.187 174.700 -0.318 0.000 0.994 87 T CA -0.276 61.576 62.100 -0.414 0.000 0.951 87 T CB 1.336 69.842 68.868 -0.603 0.000 0.933 87 T HN 0.320 nan 8.240 nan 0.000 0.447 88 V N 4.118 123.913 119.914 -0.199 0.000 2.427 88 V HA 0.454 4.574 4.120 0.000 0.000 0.286 88 V C 0.368 176.387 176.094 -0.125 0.000 1.034 88 V CA -0.494 61.740 62.300 -0.110 0.000 0.893 88 V CB 1.835 33.641 31.823 -0.029 0.000 0.982 88 V HN 0.921 nan 8.190 nan 0.000 0.452 89 T N 4.580 119.090 114.554 -0.074 0.000 2.779 89 T HA 0.690 5.040 4.350 0.000 0.000 0.280 89 T C -0.133 174.581 174.700 0.024 0.000 0.987 89 T CA -0.300 61.773 62.100 -0.044 0.000 0.966 89 T CB 1.463 70.328 68.868 -0.005 0.000 0.933 89 T HN 0.856 nan 8.240 nan 0.000 0.442 90 A N 3.181 126.042 122.820 0.069 0.000 2.291 90 A HA 0.641 4.961 4.320 0.000 0.000 0.311 90 A C -0.231 177.538 177.584 0.309 0.000 1.224 90 A CA -0.668 51.473 52.037 0.172 0.000 0.821 90 A CB 0.797 19.843 19.000 0.078 0.000 1.172 90 A HN 0.736 nan 8.150 nan 0.000 0.494 91 E N 2.299 122.695 120.200 0.326 0.000 2.176 91 E HA 0.337 4.687 4.350 0.000 0.000 0.267 91 E C -1.410 175.339 176.600 0.249 0.000 0.893 91 E CA -0.835 55.721 56.400 0.260 0.000 0.761 91 E CB 1.610 31.396 29.700 0.144 0.000 1.133 91 E HN 0.636 nan 8.360 nan 0.000 0.409 92 L N 5.144 126.430 121.223 0.105 0.000 2.433 92 L HA 0.126 4.466 4.340 0.000 0.000 0.275 92 L C 1.066 177.813 176.870 -0.204 0.000 1.128 92 L CA 0.699 55.383 54.840 -0.260 0.000 0.875 92 L CB 0.226 42.057 42.059 -0.380 0.000 1.171 92 L HN 0.547 nan 8.230 nan 0.000 0.463 93 R N 2.027 122.382 120.500 -0.242 0.000 2.156 93 R HA 0.220 4.560 4.340 0.000 0.000 0.207 93 R C -0.098 176.085 176.300 -0.196 0.000 1.040 93 R CA 0.788 56.794 56.100 -0.157 0.000 1.013 93 R CB 0.109 30.352 30.300 -0.094 0.000 0.931 93 R HN 0.769 nan 8.270 nan 0.000 0.465 94 S N -0.957 114.567 115.700 -0.294 0.000 2.558 94 S HA 0.437 4.907 4.470 0.000 0.000 0.277 94 S C -1.019 173.392 174.600 -0.316 0.000 1.143 94 S CA -1.080 56.970 58.200 -0.250 0.000 0.865 94 S CB 2.139 65.236 63.200 -0.172 0.000 1.102 94 S HN -0.135 nan 8.310 nan 0.000 0.454 95 V N 1.466 121.231 119.914 -0.248 0.000 2.443 95 V HA 0.610 4.730 4.120 0.000 0.000 0.293 95 V C -0.878 175.126 176.094 -0.150 0.000 1.021 95 V CA -0.539 61.625 62.300 -0.227 0.000 0.848 95 V CB 1.269 32.949 31.823 -0.240 0.000 0.998 95 V HN 0.998 nan 8.190 nan 0.000 0.424 96 E N 3.731 123.859 120.200 -0.120 0.000 2.675 96 E HA 0.575 4.925 4.350 0.000 0.000 0.236 96 E C 0.830 177.393 176.600 -0.062 0.000 1.059 96 E CA 0.020 56.371 56.400 -0.082 0.000 0.775 96 E CB 1.577 31.235 29.700 -0.071 0.000 1.356 96 E HN 0.973 nan 8.360 nan 0.000 0.403 97 G N 3.201 111.969 108.800 -0.054 0.000 2.675 97 G HA2 -0.434 3.526 3.960 0.000 0.000 0.312 97 G HA3 -0.434 3.526 3.960 0.000 0.000 0.312 97 G C 0.943 175.823 174.900 -0.033 0.000 1.186 97 G CA 0.433 45.513 45.100 -0.034 0.000 0.965 97 G HN 0.512 nan 8.290 nan 0.000 0.548 98 R N 0.957 121.442 120.500 -0.027 0.000 2.280 98 R HA 0.185 4.525 4.340 0.000 0.000 0.195 98 R C 1.473 177.749 176.300 -0.039 0.000 0.935 98 R CA 0.397 56.480 56.100 -0.028 0.000 1.033 98 R CB 0.349 30.638 30.300 -0.020 0.000 0.964 98 R HN 0.429 nan 8.270 nan 0.000 0.489 99 R N 1.283 121.754 120.500 -0.049 0.000 2.338 99 R HA 0.317 4.657 4.340 0.000 0.000 0.317 99 R C -1.333 174.908 176.300 -0.099 0.000 0.968 99 R CA -0.439 55.625 56.100 -0.060 0.000 0.849 99 R CB 0.679 30.948 30.300 -0.053 0.000 1.128 99 R HN -0.123 nan 8.270 nan 0.000 0.448 100 L N 2.780 123.943 121.223 -0.100 0.000 2.362 100 L HA 0.508 4.848 4.340 0.000 0.000 0.271 100 L C -0.715 175.989 176.870 -0.276 0.000 1.002 100 L CA -0.215 54.487 54.840 -0.230 0.000 0.818 100 L CB 2.363 44.329 42.059 -0.154 0.000 1.298 100 L HN 0.749 nan 8.230 nan 0.000 0.420 101 S N 0.050 115.451 115.700 -0.498 0.000 2.570 101 S HA 0.834 5.304 4.470 0.000 0.000 0.286 101 S C -1.682 172.597 174.600 -0.535 0.000 1.099 101 S CA -0.863 57.129 58.200 -0.346 0.000 0.913 101 S CB 1.345 64.465 63.200 -0.134 0.000 1.085 101 S HN 0.406 nan 8.310 nan 0.000 0.480 102 W N 0.428 121.729 121.300 0.002 0.000 3.033 102 W HA 0.624 5.284 4.660 -0.000 0.000 0.336 102 W C -0.101 176.450 176.519 0.053 0.000 1.173 102 W CA -0.922 56.446 57.345 0.040 0.000 1.185 102 W CB 1.367 30.879 29.460 0.087 0.000 1.425 102 W HN 0.655 nan 8.180 nan 0.000 0.536 103 R N 2.338 122.999 120.500 0.268 0.000 2.229 103 R HA 0.571 4.911 4.340 0.000 0.000 0.328 103 R C -0.802 175.616 176.300 0.197 0.000 1.009 103 R CA -0.400 55.812 56.100 0.188 0.000 0.864 103 R CB 0.683 31.054 30.300 0.118 0.000 1.085 103 R HN 0.535 nan 8.270 nan 0.000 0.453 104 V N 0.744 120.750 119.914 0.153 0.000 2.547 104 V HA 0.732 4.852 4.120 0.000 0.000 0.299 104 V C -0.429 175.701 176.094 0.060 0.000 1.040 104 V CA -0.663 61.693 62.300 0.094 0.000 0.913 104 V CB 1.704 33.557 31.823 0.050 0.000 0.992 104 V HN 0.712 nan 8.190 nan 0.000 0.449 105 S N 2.144 117.867 115.700 0.039 0.000 2.536 105 S HA 0.886 5.356 4.470 0.000 0.000 0.271 105 S C -0.719 173.889 174.600 0.013 0.000 1.134 105 S CA 0.134 58.356 58.200 0.038 0.000 0.897 105 S CB 1.679 64.911 63.200 0.053 0.000 1.094 105 S HN 2.009 nan 8.310 nan 0.000 0.473 106 A N 3.708 126.544 122.820 0.025 0.000 2.449 106 A HA 0.827 5.147 4.320 0.000 0.000 0.302 106 A C -0.903 176.717 177.584 0.060 0.000 1.048 106 A CA -0.688 51.346 52.037 -0.004 0.000 0.708 106 A CB 1.071 20.086 19.000 0.025 0.000 1.274 106 A HN 1.027 nan 8.150 nan 0.000 0.410 107 H N 0.105 119.191 119.070 0.028 0.000 2.894 107 H HA 0.621 5.177 4.556 0.000 0.000 0.368 107 H C -1.342 173.995 175.328 0.015 0.000 1.181 107 H CA -0.306 55.759 56.048 0.029 0.000 1.146 107 H CB 2.142 31.912 29.762 0.013 0.000 1.839 107 H HN 0.518 nan 8.280 nan 0.000 0.557 108 D N -0.553 119.984 120.400 0.227 0.000 2.440 108 D HA 0.193 4.833 4.640 0.000 0.000 0.216 108 D C 1.440 177.859 176.300 0.198 0.000 1.150 108 D CA 0.196 54.272 54.000 0.126 0.000 0.832 108 D CB 0.339 41.175 40.800 0.060 0.000 0.992 108 D HN 1.014 nan 8.370 nan 0.000 0.502 109 G N -0.662 108.401 108.800 0.438 0.000 2.217 109 G HA2 -0.331 3.629 3.960 0.000 0.000 0.246 109 G HA3 -0.331 3.629 3.960 0.000 0.000 0.246 109 G C 0.854 175.755 174.900 0.001 0.000 0.990 109 G CA 0.376 45.568 45.100 0.153 0.000 0.627 109 G HN 0.334 nan 8.290 nan 0.000 0.522 110 V N 0.063 119.994 119.914 0.028 0.000 2.840 110 V HA 0.300 4.420 4.120 0.000 0.000 0.234 110 V C 0.777 176.871 176.094 0.000 0.000 1.159 110 V CA 1.530 63.830 62.300 0.000 0.000 1.194 110 V CB 0.230 32.060 31.823 0.011 0.000 0.971 110 V HN 0.348 nan 8.190 nan 0.000 0.494 111 D N 0.188 120.612 120.400 0.040 0.000 2.350 111 D HA 0.356 4.996 4.640 0.000 0.000 0.238 111 D C -0.588 175.770 176.300 0.097 0.000 0.989 111 D CA -0.392 53.637 54.000 0.048 0.000 0.921 111 D CB 2.346 43.179 40.800 0.055 0.000 1.297 111 D HN 0.305 nan 8.370 nan 0.000 0.490 112 E N 0.829 121.081 120.200 0.087 0.000 2.376 112 E HA 0.107 4.457 4.350 0.000 0.000 0.266 112 E C 0.811 177.492 176.600 0.135 0.000 1.009 112 E CA -0.054 56.424 56.400 0.130 0.000 0.902 112 E CB 0.487 30.243 29.700 0.093 0.000 0.972 112 E HN 0.541 nan 8.360 nan 0.000 0.439 113 I N 1.186 121.854 120.570 0.164 0.000 4.035 113 I HA 0.528 4.698 4.170 0.000 0.000 0.321 113 I C 0.681 176.939 176.117 0.234 0.000 1.289 113 I CA -0.013 61.415 61.300 0.213 0.000 1.236 113 I CB 0.712 38.873 38.000 0.267 0.000 1.076 113 I HN 0.484 nan 8.210 nan 0.000 0.418 114 G N 0.781 109.665 108.800 0.140 0.000 2.355 114 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 114 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 114 G C -1.309 173.626 174.900 0.059 0.000 1.507 114 G CA 0.083 45.242 45.100 0.098 0.000 0.823 114 G HN 0.510 nan 8.290 nan 0.000 0.569 115 S N -1.111 114.620 115.700 0.051 0.000 2.611 115 S HA 1.029 5.500 4.470 0.000 0.000 0.268 115 S C 0.130 174.758 174.600 0.046 0.000 1.156 115 S CA 0.440 58.668 58.200 0.047 0.000 0.817 115 S CB 1.592 64.826 63.200 0.056 0.000 1.122 115 S HN 2.810 nan 8.310 nan 0.000 0.466 116 G N 0.404 109.237 108.800 0.054 0.000 2.491 116 G HA2 0.495 4.455 3.960 0.000 0.000 0.183 116 G HA3 0.495 4.455 3.960 0.000 0.000 0.183 116 G C -0.613 174.339 174.900 0.086 0.000 1.221 116 G CA 0.362 45.498 45.100 0.061 0.000 0.996 116 G HN 1.999 nan 8.290 nan 0.000 0.474 117 T N -2.639 111.976 114.554 0.102 0.000 2.901 117 T HA 0.786 5.136 4.350 0.000 0.000 0.293 117 T C -1.065 173.770 174.700 0.225 0.000 1.084 117 T CA -0.385 61.806 62.100 0.152 0.000 1.008 117 T CB 2.354 71.291 68.868 0.115 0.000 1.170 117 T HN 1.225 nan 8.240 nan 0.000 0.509 118 H N 0.188 119.350 119.070 0.153 0.000 3.029 118 H HA 0.471 5.027 4.556 0.000 0.000 0.358 118 H C -1.644 173.845 175.328 0.267 0.000 1.129 118 H CA -0.542 55.599 56.048 0.155 0.000 1.230 118 H CB 2.035 31.853 29.762 0.094 0.000 1.827 118 H HN 0.688 nan 8.280 nan 0.000 0.530 119 E N 3.192 123.303 120.200 -0.148 0.000 2.212 119 E HA 0.461 4.811 4.350 0.000 0.000 0.268 119 E C -0.669 175.730 176.600 -0.335 0.000 0.902 119 E CA -0.690 55.623 56.400 -0.145 0.000 0.779 119 E CB 2.172 31.844 29.700 -0.046 0.000 1.172 119 E HN 0.451 nan 8.360 nan 0.000 0.409 120 R N 0.896 121.318 120.500 -0.131 0.000 2.837 120 R HA 0.875 5.215 4.340 0.000 0.000 0.271 120 R C -1.245 175.034 176.300 -0.036 0.000 0.993 120 R CA -1.311 54.736 56.100 -0.088 0.000 0.931 120 R CB 2.119 32.423 30.300 0.006 0.000 1.206 120 R HN 0.485 nan 8.270 nan 0.000 0.474 121 A N 1.481 124.267 122.820 -0.057 0.000 2.343 121 A HA 0.483 4.803 4.320 0.000 0.000 0.316 121 A C -0.410 177.116 177.584 -0.097 0.000 1.104 121 A CA -0.704 51.292 52.037 -0.068 0.000 0.768 121 A CB 1.365 20.322 19.000 -0.073 0.000 1.213 121 A HN 0.403 nan 8.150 nan 0.000 0.456 122 V N 3.783 123.648 119.914 -0.082 0.000 2.529 122 V HA 0.227 4.347 4.120 0.000 0.000 0.292 122 V C 0.362 176.328 176.094 -0.213 0.000 1.028 122 V CA 0.617 62.853 62.300 -0.106 0.000 1.074 122 V CB -0.237 31.555 31.823 -0.052 0.000 0.958 122 V HN 0.709 nan 8.190 nan 0.000 0.481 123 I N 1.796 122.191 120.570 -0.291 0.000 2.740 123 I HA 0.637 4.807 4.170 0.000 0.000 0.303 123 I C -0.336 175.546 176.117 -0.392 0.000 1.044 123 I CA -1.207 59.760 61.300 -0.556 0.000 1.064 123 I CB 2.045 39.697 38.000 -0.579 0.000 1.249 123 I HN 0.723 nan 8.210 nan 0.000 0.433 124 H N 4.428 123.519 119.070 0.035 0.000 3.086 124 H HA 0.312 4.868 4.556 0.000 0.000 0.265 124 H C 0.492 175.883 175.328 0.105 0.000 1.092 124 H CA -0.766 55.318 56.048 0.061 0.000 1.487 124 H CB 0.319 30.125 29.762 0.073 0.000 1.514 124 H HN 0.605 nan 8.280 nan 0.000 0.497 125 L N 1.239 122.558 121.223 0.160 0.000 2.012 125 L HA -0.190 4.150 4.340 0.000 0.000 0.210 125 L C 2.211 179.211 176.870 0.218 0.000 1.073 125 L CA 1.614 56.558 54.840 0.172 0.000 0.748 125 L CB -0.217 41.898 42.059 0.093 0.000 0.891 125 L HN 0.584 nan 8.230 nan 0.000 0.431 126 E N 0.126 120.423 120.200 0.161 0.000 2.047 126 E HA -0.223 4.127 4.350 0.000 0.000 0.191 126 E C 2.163 178.829 176.600 0.111 0.000 0.987 126 E CA 1.184 57.652 56.400 0.112 0.000 0.799 126 E CB -0.002 29.741 29.700 0.072 0.000 0.752 126 E HN 0.196 nan 8.360 nan 0.000 0.449 127 K N -0.496 119.983 120.400 0.130 0.000 2.026 127 K HA -0.181 4.140 4.320 0.000 0.000 0.208 127 K C 2.128 178.815 176.600 0.144 0.000 1.048 127 K CA 1.332 57.644 56.287 0.042 0.000 0.929 127 K CB -0.361 32.015 32.500 -0.206 0.000 0.713 127 K HN 0.134 nan 8.250 nan 0.000 0.439 128 F N 2.759 122.870 119.950 0.268 0.000 2.043 128 F HA -0.290 4.237 4.527 0.000 0.000 0.297 128 F C 1.962 177.816 175.800 0.091 0.000 1.121 128 F CA 1.944 60.069 58.000 0.208 0.000 1.199 128 F CB -0.587 38.515 39.000 0.171 0.000 0.968 128 F HN 0.159 nan 8.300 nan 0.000 0.478 129 N N 0.831 119.594 118.700 0.104 0.000 2.061 129 N HA -0.219 4.521 4.740 0.000 0.000 0.193 129 N C 2.026 177.472 175.510 -0.107 0.000 1.030 129 N CA 1.597 54.629 53.050 -0.031 0.000 0.856 129 N CB -1.016 37.520 38.487 0.081 0.000 1.023 129 N HN 0.456 nan 8.380 nan 0.000 0.424 130 A N 1.851 124.639 122.820 -0.054 0.000 1.873 130 A HA -0.215 4.105 4.320 0.000 0.000 0.218 130 A C 2.171 179.688 177.584 -0.111 0.000 1.193 130 A CA 1.702 53.700 52.037 -0.064 0.000 0.629 130 A CB -0.579 18.398 19.000 -0.039 0.000 0.826 130 A HN 0.267 nan 8.150 nan 0.000 0.447 131 K N -0.676 119.634 120.400 -0.149 0.000 2.074 131 K HA -0.132 4.188 4.320 0.000 0.000 0.209 131 K C 1.934 178.390 176.600 -0.241 0.000 1.048 131 K CA 1.630 57.810 56.287 -0.179 0.000 0.926 131 K CB -0.490 31.903 32.500 -0.179 0.000 0.713 131 K HN 0.355 nan 8.250 nan 0.000 0.444 132 V N 1.140 120.822 119.914 -0.386 0.000 2.427 132 V HA -0.270 3.850 4.120 0.000 0.000 0.248 132 V C 2.859 178.851 176.094 -0.169 0.000 1.051 132 V CA 2.328 64.425 62.300 -0.338 0.000 1.048 132 V CB -0.882 30.673 31.823 -0.447 0.000 0.666 132 V HN 0.423 nan 8.190 nan 0.000 0.456 133 R N -0.165 120.255 120.500 -0.134 0.000 2.120 133 R HA -0.229 4.111 4.340 0.000 0.000 0.234 133 R C 2.006 178.266 176.300 -0.067 0.000 1.123 133 R CA 1.965 58.018 56.100 -0.078 0.000 0.975 133 R CB -1.163 29.102 30.300 -0.058 0.000 0.866 133 R HN 0.710 nan 8.270 nan 0.000 0.446 134 Q N 0.335 120.089 119.800 -0.076 0.000 2.291 134 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 134 Q C 1.750 177.720 176.000 -0.050 0.000 0.976 134 Q CA 1.715 57.484 55.803 -0.057 0.000 0.875 134 Q CB 0.122 28.826 28.738 -0.056 0.000 0.927 134 Q HN 0.825 nan 8.270 nan 0.000 0.450 135 K N -0.588 119.776 120.400 -0.060 0.000 2.373 135 K HA 0.185 4.505 4.320 0.000 0.000 0.202 135 K C -0.342 176.236 176.600 -0.037 0.000 1.025 135 K CA -0.051 56.209 56.287 -0.045 0.000 1.115 135 K CB 0.676 33.149 32.500 -0.045 0.000 0.858 135 K HN -0.206 nan 8.250 nan 0.000 0.525 136 T N 3.882 118.413 114.554 -0.039 0.000 2.832 136 T HA 0.262 4.612 4.350 0.000 0.000 0.296 136 T C -1.985 172.703 174.700 -0.020 0.000 0.968 136 T CA -1.047 61.037 62.100 -0.027 0.000 1.107 136 T CB 1.127 69.978 68.868 -0.028 0.000 0.916 136 T HN 0.209 nan 8.240 nan 0.000 0.517 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 137 P CB 0.000 31.696 31.700 -0.007 0.000 0.726