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 1jds_1_A DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX XXXXXELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.299 177.300 -0.001 0.000 1.155 3 P CA 0.000 63.116 63.100 0.027 0.000 0.800 3 P CB 0.000 31.715 31.700 0.026 0.000 0.726 4 V N -2.767 117.132 119.914 -0.025 0.000 3.605 4 V HA 0.210 4.330 4.120 0.000 0.000 0.284 4 V C 0.804 176.735 176.094 -0.273 0.000 1.386 4 V CA 0.951 63.155 62.300 -0.160 0.000 1.053 4 V CB -0.482 31.198 31.823 -0.238 0.000 0.857 4 V HN 0.612 nan 8.190 nan 0.000 0.436 5 H N 0.643 119.714 119.070 0.001 0.000 2.430 5 H HA 0.496 5.052 4.556 0.000 0.000 0.297 5 H C 0.735 176.085 175.328 0.036 0.000 1.016 5 H CA 0.500 56.568 56.048 0.033 0.000 1.294 5 H CB 0.457 30.212 29.762 -0.012 0.000 1.465 5 H HN 0.309 nan 8.280 nan 0.000 0.547 6 I N 2.768 123.395 120.570 0.096 0.000 2.291 6 I HA 0.058 4.228 4.170 0.000 0.000 0.290 6 I C 0.034 176.166 176.117 0.025 0.000 1.050 6 I CA 0.023 61.348 61.300 0.041 0.000 1.245 6 I CB 1.217 39.200 38.000 -0.028 0.000 1.405 6 I HN 0.230 nan 8.210 nan 0.000 0.478 7 L N 6.143 127.381 121.223 0.025 0.000 2.660 7 L HA 0.260 4.600 4.340 0.000 0.000 0.238 7 L C 1.310 178.179 176.870 -0.002 0.000 1.161 7 L CA -0.193 54.652 54.840 0.007 0.000 0.937 7 L CB -0.572 41.489 42.059 0.005 0.000 1.122 7 L HN 0.627 nan 8.230 nan 0.000 0.435 8 A N 0.672 123.489 122.820 -0.004 0.000 2.425 8 A HA 0.299 4.619 4.320 0.000 0.000 0.242 8 A C 0.364 177.943 177.584 -0.008 0.000 1.077 8 A CA -0.069 51.962 52.037 -0.010 0.000 0.781 8 A CB 0.361 19.353 19.000 -0.015 0.000 1.020 8 A HN 0.271 nan 8.150 nan 0.000 0.494 9 K N 0.680 121.075 120.400 -0.008 0.000 2.090 9 K HA 0.288 4.608 4.320 0.000 0.000 0.249 9 K C 0.035 176.632 176.600 -0.006 0.000 0.995 9 K CA -0.694 55.589 56.287 -0.006 0.000 0.914 9 K CB 1.004 33.501 32.500 -0.005 0.000 1.057 9 K HN 0.705 nan 8.250 nan 0.000 0.462 10 K N 0.255 120.653 120.400 -0.004 0.000 2.436 10 K HA -0.015 4.305 4.320 0.000 0.000 0.275 10 K C 0.641 177.237 176.600 -0.006 0.000 0.999 10 K CA 1.176 57.461 56.287 -0.004 0.000 0.980 10 K CB 0.144 32.643 32.500 -0.001 0.000 0.919 10 K HN 0.776 nan 8.250 nan 0.000 0.484 11 G N 3.080 111.875 108.800 -0.008 0.000 2.217 11 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 11 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 11 G C 0.605 175.500 174.900 -0.008 0.000 0.990 11 G CA 0.444 45.539 45.100 -0.008 0.000 0.627 11 G HN 0.762 nan 8.290 nan 0.000 0.522 12 E N -0.666 119.529 120.200 -0.009 0.000 2.452 12 E HA 0.339 4.689 4.350 0.000 0.000 0.197 12 E C 0.336 176.930 176.600 -0.009 0.000 1.022 12 E CA 0.342 56.738 56.400 -0.007 0.000 0.890 12 E CB 0.767 30.462 29.700 -0.009 0.000 0.918 12 E HN 0.335 nan 8.360 nan 0.000 0.496 13 V N 1.406 121.311 119.914 -0.016 0.000 2.495 13 V HA 0.481 4.602 4.120 0.000 0.000 0.298 13 V C 0.037 176.107 176.094 -0.039 0.000 1.031 13 V CA -0.847 61.438 62.300 -0.024 0.000 0.871 13 V CB 1.479 33.285 31.823 -0.028 0.000 0.988 13 V HN 0.109 nan 8.190 nan 0.000 0.432 14 A N 3.066 125.859 122.820 -0.045 0.000 2.287 14 A HA 0.460 4.780 4.320 0.000 0.000 0.273 14 A C 0.998 178.513 177.584 -0.115 0.000 1.091 14 A CA -0.232 51.768 52.037 -0.062 0.000 0.817 14 A CB 0.291 19.262 19.000 -0.048 0.000 1.069 14 A HN 0.926 nan 8.150 nan 0.000 0.492 15 E N 0.170 120.299 120.200 -0.119 0.000 2.106 15 E HA -0.109 4.241 4.350 0.000 0.000 0.192 15 E C 0.093 176.540 176.600 -0.255 0.000 0.984 15 E CA 0.787 57.083 56.400 -0.174 0.000 0.806 15 E CB 0.004 29.634 29.700 -0.117 0.000 0.750 15 E HN 0.535 nan 8.360 nan 0.000 0.458 16 R N 1.117 121.508 120.500 -0.182 0.000 2.254 16 R HA 0.337 4.677 4.340 0.000 0.000 0.318 16 R C -0.943 175.254 176.300 -0.171 0.000 1.031 16 R CA -0.261 55.728 56.100 -0.184 0.000 0.905 16 R CB 1.577 31.814 30.300 -0.105 0.000 1.050 16 R HN -0.137 nan 8.270 nan 0.000 0.456 17 V N 4.669 124.460 119.914 -0.205 0.000 2.686 17 V HA 0.321 4.441 4.120 0.000 0.000 0.306 17 V C -0.601 175.507 176.094 0.023 0.000 1.065 17 V CA -0.905 61.346 62.300 -0.081 0.000 0.894 17 V CB 2.172 33.964 31.823 -0.053 0.000 1.004 17 V HN 0.633 nan 8.190 nan 0.000 0.424 18 L N 6.147 127.397 121.223 0.045 0.000 2.265 18 L HA 0.762 5.102 4.340 0.000 0.000 0.289 18 L C -0.384 176.572 176.870 0.142 0.000 1.033 18 L CA -0.537 54.349 54.840 0.077 0.000 0.814 18 L CB 1.375 43.441 42.059 0.012 0.000 1.203 18 L HN 0.692 nan 8.230 nan 0.000 0.423 19 V N 4.293 124.329 119.914 0.204 0.000 2.483 19 V HA 0.812 4.932 4.120 0.000 0.000 0.295 19 V C -0.337 175.906 176.094 0.247 0.000 1.035 19 V CA -0.486 61.960 62.300 0.244 0.000 0.896 19 V CB 1.498 33.501 31.823 0.300 0.000 0.986 19 V HN 0.580 nan 8.190 nan 0.000 0.447 20 V N 1.451 121.419 119.914 0.089 0.000 2.962 20 V HA 0.901 5.021 4.120 0.000 0.000 0.313 20 V C 0.896 176.641 176.094 -0.580 0.000 1.099 20 V CA 0.219 62.461 62.300 -0.095 0.000 0.971 20 V CB 1.448 33.274 31.823 0.005 0.000 1.028 20 V HN 1.030 nan 8.190 nan 0.000 0.430 21 G N 0.665 109.070 108.800 -0.657 0.000 2.453 21 G HA2 -0.013 3.947 3.960 0.000 0.000 0.215 21 G HA3 -0.013 3.947 3.960 0.000 0.000 0.215 21 G C 0.334 175.065 174.900 -0.282 0.000 1.147 21 G CA 0.803 45.489 45.100 -0.689 0.000 0.802 21 G HN 0.825 nan 8.290 nan 0.000 0.535 22 D N 0.184 120.475 120.400 -0.181 0.000 2.280 22 D HA 0.306 4.946 4.640 0.000 0.000 0.243 22 D C -1.461 174.803 176.300 -0.059 0.000 1.129 22 D CA -2.451 51.486 54.000 -0.105 0.000 0.848 22 D CB 1.987 42.736 40.800 -0.083 0.000 1.107 22 D HN -0.068 nan 8.370 nan 0.000 0.471 23 P HA -0.041 nan 4.420 nan 0.000 0.216 23 P C 1.277 178.599 177.300 0.036 0.000 1.150 23 P CA 1.046 64.149 63.100 0.004 0.000 0.837 23 P CB 0.246 31.928 31.700 -0.031 0.000 0.786 24 G N -0.305 108.497 108.800 0.004 0.000 2.432 24 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 24 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 24 G C 1.749 176.655 174.900 0.010 0.000 1.135 24 G CA 0.404 45.510 45.100 0.009 0.000 0.767 24 G HN 0.226 nan 8.290 nan 0.000 0.550 25 R N 0.336 120.838 120.500 0.004 0.000 2.115 25 R HA 0.136 4.476 4.340 0.000 0.000 0.226 25 R C 2.837 179.155 176.300 0.029 0.000 1.100 25 R CA 1.152 57.260 56.100 0.013 0.000 0.980 25 R CB -0.257 30.045 30.300 0.004 0.000 0.875 25 R HN 0.277 nan 8.270 nan 0.000 0.445 26 A N 1.085 123.939 122.820 0.056 0.000 1.902 26 A HA -0.194 4.126 4.320 0.000 0.000 0.217 26 A C 2.168 179.751 177.584 -0.001 0.000 1.181 26 A CA 1.458 53.558 52.037 0.105 0.000 0.623 26 A CB -0.526 18.602 19.000 0.214 0.000 0.818 26 A HN 0.358 nan 8.150 nan 0.000 0.443 27 R N -0.953 119.563 120.500 0.026 0.000 2.092 27 R HA -0.087 4.253 4.340 0.000 0.000 0.231 27 R C 2.037 178.204 176.300 -0.220 0.000 1.119 27 R CA 1.494 57.485 56.100 -0.181 0.000 0.970 27 R CB -0.367 29.963 30.300 0.050 0.000 0.864 27 R HN 0.428 nan 8.270 nan 0.000 0.440 28 L N 0.936 122.104 121.223 -0.092 0.000 2.017 28 L HA -0.102 4.238 4.340 0.000 0.000 0.208 28 L C 1.889 178.712 176.870 -0.079 0.000 1.073 28 L CA 1.675 56.476 54.840 -0.066 0.000 0.745 28 L CB -0.242 41.807 42.059 -0.017 0.000 0.894 28 L HN 0.227 nan 8.230 nan 0.000 0.432 29 L N -0.753 120.429 121.223 -0.068 0.000 2.376 29 L HA -0.077 4.263 4.340 0.000 0.000 0.219 29 L C 2.532 179.332 176.870 -0.117 0.000 1.133 29 L CA 0.925 55.731 54.840 -0.056 0.000 0.816 29 L CB -0.755 41.303 42.059 -0.000 0.000 0.933 29 L HN 0.463 nan 8.230 nan 0.000 0.449 30 S N -0.849 114.703 115.700 -0.247 0.000 2.442 30 S HA -0.186 4.284 4.470 0.000 0.000 0.236 30 S C 1.988 176.479 174.600 -0.182 0.000 1.007 30 S CA 1.456 59.465 58.200 -0.319 0.000 0.965 30 S CB -0.928 61.750 63.200 -0.870 0.000 0.773 30 S HN 0.587 nan 8.310 nan 0.000 0.504 31 T N 0.017 114.484 114.554 -0.145 0.000 3.051 31 T HA 0.191 4.541 4.350 0.000 0.000 0.269 31 T C 1.492 176.177 174.700 -0.024 0.000 1.127 31 T CA 0.572 62.627 62.100 -0.074 0.000 1.107 31 T CB -0.626 68.207 68.868 -0.058 0.000 0.898 31 T HN 0.448 nan 8.240 nan 0.000 0.517 32 L N -0.156 121.060 121.223 -0.013 0.000 2.509 32 L HA 0.377 4.717 4.340 0.000 0.000 0.222 32 L C 0.861 177.809 176.870 0.130 0.000 1.123 32 L CA 0.052 54.925 54.840 0.054 0.000 0.856 32 L CB -0.188 41.889 42.059 0.030 0.000 0.985 32 L HN 0.269 nan 8.230 nan 0.000 0.456 33 L N -0.269 120.997 121.223 0.071 0.000 2.399 33 L HA 0.243 4.583 4.340 0.000 0.000 0.265 33 L C 0.078 176.987 176.870 0.065 0.000 1.089 33 L CA -0.468 54.437 54.840 0.107 0.000 0.802 33 L CB 0.787 42.882 42.059 0.060 0.000 1.180 33 L HN 0.067 nan 8.230 nan 0.000 0.454 34 Q N 1.368 121.205 119.800 0.062 0.000 2.274 34 Q HA 0.132 4.472 4.340 0.000 0.000 0.256 34 Q C -0.166 175.851 176.000 0.028 0.000 0.927 34 Q CA -0.381 55.437 55.803 0.025 0.000 0.939 34 Q CB 0.707 29.448 28.738 0.005 0.000 1.201 34 Q HN 0.507 nan 8.270 nan 0.000 0.426 35 N N 1.786 120.499 118.700 0.021 0.000 2.714 35 N HA -0.116 4.624 4.740 0.000 0.000 0.253 35 N C -2.561 172.975 175.510 0.044 0.000 1.024 35 N CA 0.082 53.148 53.050 0.027 0.000 0.726 35 N CB -0.341 38.159 38.487 0.021 0.000 0.908 35 N HN 0.401 nan 8.380 nan 0.000 0.542 36 P HA 0.168 nan 4.420 nan 0.000 0.271 36 P C -0.606 176.772 177.300 0.130 0.000 1.216 36 P CA 0.331 63.485 63.100 0.089 0.000 0.776 36 P CB 0.821 32.550 31.700 0.048 0.000 0.881 37 K N 2.434 122.929 120.400 0.159 0.000 2.378 37 K HA 0.360 4.680 4.320 0.000 0.000 0.252 37 K C -0.534 176.144 176.600 0.130 0.000 0.931 37 K CA -1.185 55.181 56.287 0.131 0.000 0.794 37 K CB 2.025 34.564 32.500 0.065 0.000 1.181 37 K HN 0.383 nan 8.250 nan 0.000 0.425 38 L N 3.352 124.610 121.223 0.058 0.000 2.385 38 L HA 0.125 4.465 4.340 0.000 0.000 0.281 38 L C 0.990 177.778 176.870 -0.137 0.000 1.106 38 L CA 0.706 55.425 54.840 -0.202 0.000 0.856 38 L CB 0.326 42.258 42.059 -0.211 0.000 1.186 38 L HN 0.790 nan 8.230 nan 0.000 0.453 39 T N 0.686 115.150 114.554 -0.149 0.000 3.060 39 T HA 0.283 4.633 4.350 0.000 0.000 0.249 39 T C 0.511 175.163 174.700 -0.079 0.000 1.079 39 T CA 0.047 62.100 62.100 -0.079 0.000 1.013 39 T CB -0.380 68.462 68.868 -0.043 0.000 0.975 39 T HN 0.560 nan 8.240 nan 0.000 0.518 40 N N 0.675 119.302 118.700 -0.122 0.000 2.555 40 N HA 0.233 4.973 4.740 0.000 0.000 0.265 40 N C -0.390 175.067 175.510 -0.088 0.000 1.135 40 N CA -0.560 52.447 53.050 -0.071 0.000 0.925 40 N CB 1.603 40.076 38.487 -0.024 0.000 1.662 40 N HN 0.280 nan 8.380 nan 0.000 0.489 41 E N 0.894 121.070 120.200 -0.040 0.000 2.712 41 E HA 0.138 4.488 4.350 0.000 0.000 0.221 41 E C -0.590 176.015 176.600 0.008 0.000 0.943 41 E CA -0.447 55.932 56.400 -0.035 0.000 1.259 41 E CB -0.063 29.604 29.700 -0.054 0.000 1.167 41 E HN 0.432 nan 8.360 nan 0.000 0.569 42 N N 2.252 120.976 118.700 0.039 0.000 2.412 42 N HA -0.050 4.690 4.740 0.000 0.000 0.258 42 N C -0.101 175.478 175.510 0.116 0.000 1.236 42 N CA 0.634 53.722 53.050 0.063 0.000 0.882 42 N CB 0.236 38.766 38.487 0.071 0.000 1.066 42 N HN 0.238 nan 8.380 nan 0.000 0.465 43 R N 2.141 122.673 120.500 0.053 0.000 3.875 43 R HA -0.222 4.118 4.340 0.000 0.000 0.321 43 R C 0.950 177.108 176.300 -0.237 0.000 1.196 43 R CA 0.743 56.841 56.100 -0.003 0.000 0.868 43 R CB -2.055 28.364 30.300 0.197 0.000 1.333 43 R HN 1.020 nan 8.270 nan 0.000 0.522 44 G N -0.741 107.962 108.800 -0.162 0.000 2.184 44 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 44 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 44 G C 0.166 174.919 174.900 -0.244 0.000 0.975 44 G CA 0.353 45.317 45.100 -0.228 0.000 0.642 44 G HN 0.353 nan 8.290 nan 0.000 0.536 45 F N 2.098 122.040 119.950 -0.013 0.000 2.661 45 F HA 0.435 4.962 4.527 0.000 0.000 0.356 45 F C 1.413 177.189 175.800 -0.041 0.000 1.244 45 F CA -0.626 57.364 58.000 -0.017 0.000 1.290 45 F CB 0.091 39.091 39.000 -0.000 0.000 1.677 45 F HN 0.006 nan 8.300 nan 0.000 0.649 46 L N 2.574 123.842 121.223 0.074 0.000 2.540 46 L HA 0.143 4.483 4.340 0.000 0.000 0.276 46 L C -0.100 176.743 176.870 -0.044 0.000 1.212 46 L CA -0.187 54.626 54.840 -0.045 0.000 0.893 46 L CB 0.118 42.167 42.059 -0.016 0.000 1.138 46 L HN 0.095 nan 8.230 nan 0.000 0.491 47 V N 3.970 123.764 119.914 -0.199 0.000 2.525 47 V HA 0.396 4.516 4.120 0.000 0.000 0.299 47 V C -0.822 175.121 176.094 -0.251 0.000 1.034 47 V CA -0.642 61.596 62.300 -0.103 0.000 0.863 47 V CB 1.622 33.423 31.823 -0.036 0.000 0.999 47 V HN 0.399 nan 8.190 nan 0.000 0.423 48 Y N 1.595 121.911 120.300 0.027 0.000 2.468 48 Y HA 0.741 5.291 4.550 0.000 0.000 0.342 48 Y C 0.579 176.487 175.900 0.013 0.000 1.021 48 Y CA -0.670 57.442 58.100 0.019 0.000 1.079 48 Y CB 2.474 40.945 38.460 0.018 0.000 1.226 48 Y HN 0.522 nan 8.280 nan 0.000 0.460 49 T N 1.615 116.266 114.554 0.161 0.000 2.881 49 T HA 0.749 5.099 4.350 0.000 0.000 0.290 49 T C -0.089 174.663 174.700 0.087 0.000 1.000 49 T CA -0.693 61.462 62.100 0.091 0.000 0.978 49 T CB 1.607 70.502 68.868 0.046 0.000 0.997 49 T HN 0.980 nan 8.240 nan 0.000 0.443 50 G N 1.949 110.790 108.800 0.069 0.000 2.753 50 G HA2 0.680 4.640 3.960 0.000 0.000 0.303 50 G HA3 0.680 4.640 3.960 0.000 0.000 0.303 50 G C -1.803 173.131 174.900 0.057 0.000 1.242 50 G CA -0.753 44.383 45.100 0.061 0.000 0.810 50 G HN 0.562 nan 8.290 nan 0.000 0.515 51 K N -0.905 119.534 120.400 0.064 0.000 2.385 51 K HA 0.621 4.941 4.320 0.000 0.000 0.248 51 K C -2.136 174.545 176.600 0.135 0.000 0.955 51 K CA -0.770 55.560 56.287 0.072 0.000 0.816 51 K CB 2.919 35.439 32.500 0.033 0.000 1.250 51 K HN 0.523 nan 8.250 nan 0.000 0.434 52 Y N 1.180 121.465 120.300 -0.026 0.000 2.348 52 Y HA 0.110 4.660 4.550 0.000 0.000 0.321 52 Y C -1.148 174.731 175.900 -0.035 0.000 1.163 52 Y CA -0.633 57.447 58.100 -0.033 0.000 1.070 52 Y CB 1.133 39.569 38.460 -0.040 0.000 1.250 52 Y HN 0.796 nan 8.280 nan 0.000 0.425 53 N N 3.855 122.361 118.700 -0.323 0.000 2.725 53 N HA -0.180 4.560 4.740 0.000 0.000 0.251 53 N C 0.713 176.187 175.510 -0.059 0.000 1.031 53 N CA 1.944 54.877 53.050 -0.195 0.000 0.720 53 N CB -1.091 37.322 38.487 -0.122 0.000 0.930 53 N HN 1.443 nan 8.380 nan 0.000 0.543 54 G N -1.764 107.004 108.800 -0.053 0.000 2.160 54 G HA2 -0.307 3.653 3.960 0.000 0.000 0.251 54 G HA3 -0.307 3.653 3.960 0.000 0.000 0.251 54 G C -0.182 174.717 174.900 -0.001 0.000 1.008 54 G CA 0.717 45.802 45.100 -0.025 0.000 0.724 54 G HN 0.616 nan 8.290 nan 0.000 0.514 55 E N -0.659 119.554 120.200 0.022 0.000 2.356 55 E HA 0.660 5.010 4.350 0.000 0.000 0.275 55 E C -0.123 176.499 176.600 0.037 0.000 0.904 55 E CA -0.340 56.076 56.400 0.027 0.000 0.757 55 E CB 1.224 30.945 29.700 0.036 0.000 1.232 55 E HN 0.067 nan 8.360 nan 0.000 0.442 56 T N 1.528 116.092 114.554 0.017 0.000 2.832 56 T HA 0.551 4.901 4.350 0.000 0.000 0.296 56 T C -0.634 174.070 174.700 0.008 0.000 0.968 56 T CA -0.359 61.751 62.100 0.016 0.000 1.107 56 T CB 0.514 69.383 68.868 0.002 0.000 0.916 56 T HN 0.192 nan 8.240 nan 0.000 0.517 57 V N 2.349 122.273 119.914 0.016 0.000 3.007 57 V HA 0.602 4.722 4.120 0.000 0.000 0.311 57 V C -0.343 175.755 176.094 0.008 0.000 1.120 57 V CA -0.878 61.419 62.300 -0.005 0.000 0.980 57 V CB 2.721 34.536 31.823 -0.014 0.000 1.033 57 V HN 0.894 nan 8.190 nan 0.000 0.429 58 S N 2.862 118.560 115.700 -0.003 0.000 2.536 58 S HA 0.756 5.226 4.470 0.000 0.000 0.298 58 S C -0.792 173.838 174.600 0.049 0.000 1.083 58 S CA -0.497 57.723 58.200 0.032 0.000 0.995 58 S CB 1.614 64.823 63.200 0.017 0.000 1.058 58 S HN 0.520 nan 8.310 nan 0.000 0.488 59 I N 2.206 122.839 120.570 0.104 0.000 2.410 59 I HA 0.605 4.775 4.170 0.000 0.000 0.286 59 I C -0.211 176.003 176.117 0.161 0.000 1.009 59 I CA -0.523 60.850 61.300 0.122 0.000 1.111 59 I CB 1.461 39.535 38.000 0.122 0.000 1.262 59 I HN 0.659 nan 8.210 nan 0.000 0.443 60 A N 4.210 127.112 122.820 0.136 0.000 2.374 60 A HA 0.786 5.106 4.320 0.000 0.000 0.317 60 A C -0.316 177.345 177.584 0.128 0.000 1.094 60 A CA -0.514 51.599 52.037 0.128 0.000 0.765 60 A CB 1.413 20.475 19.000 0.103 0.000 1.268 60 A HN 0.568 nan 8.150 nan 0.000 0.438 61 T N 1.505 116.142 114.554 0.139 0.000 2.817 61 T HA 0.413 4.763 4.350 0.000 0.000 0.293 61 T C 0.579 175.422 174.700 0.240 0.000 0.964 61 T CA 0.375 62.550 62.100 0.125 0.000 1.085 61 T CB 0.323 69.283 68.868 0.152 0.000 0.921 61 T HN 0.843 nan 8.240 nan 0.000 0.502 62 H N 0.309 119.490 119.070 0.186 0.000 2.893 62 H HA 0.551 5.107 4.556 0.000 0.000 0.270 62 H C 1.015 176.494 175.328 0.253 0.000 1.095 62 H CA -0.203 55.934 56.048 0.148 0.000 1.186 62 H CB -0.232 29.524 29.762 -0.010 0.000 1.562 62 H HN 0.922 nan 8.280 nan 0.000 0.536 63 G N 0.901 109.831 108.800 0.217 0.000 2.601 63 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 63 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 63 G C -0.492 174.499 174.900 0.151 0.000 1.294 63 G CA -0.035 45.155 45.100 0.150 0.000 0.912 63 G HN 0.412 nan 8.290 nan 0.000 0.574 64 I N 1.725 122.353 120.570 0.096 0.000 2.433 64 I HA 0.626 4.796 4.170 0.000 0.000 0.292 64 I C 0.746 176.893 176.117 0.049 0.000 1.001 64 I CA 0.247 61.583 61.300 0.060 0.000 1.119 64 I CB 1.228 39.214 38.000 -0.023 0.000 1.289 64 I HN 2.122 nan 8.210 nan 0.000 0.438 65 G N 3.495 112.311 108.800 0.027 0.000 2.629 65 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 65 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 65 G C 0.490 175.358 174.900 -0.054 0.000 1.232 65 G CA -0.431 44.661 45.100 -0.013 0.000 0.803 65 G HN 0.956 nan 8.290 nan 0.000 0.638 66 G N 0.477 109.230 108.800 -0.078 0.000 2.446 66 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 66 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 66 G C 0.143 174.969 174.900 -0.124 0.000 1.168 66 G CA 2.127 47.147 45.100 -0.135 0.000 0.771 66 G HN 0.695 nan 8.290 nan 0.000 0.551 67 P HA -0.077 nan 4.420 nan 0.000 0.216 67 P C 2.291 179.550 177.300 -0.068 0.000 1.150 67 P CA 1.743 64.805 63.100 -0.063 0.000 0.837 67 P CB -0.044 31.636 31.700 -0.034 0.000 0.786 68 S N -1.116 114.562 115.700 -0.036 0.000 2.345 68 S HA -0.119 4.351 4.470 0.000 0.000 0.220 68 S C 1.867 176.420 174.600 -0.079 0.000 1.031 68 S CA 0.807 59.004 58.200 -0.004 0.000 0.996 68 S CB -0.983 62.290 63.200 0.121 0.000 0.882 68 S HN -0.010 nan 8.310 nan 0.000 0.445 69 I N 1.157 121.666 120.570 -0.103 0.000 2.361 69 I HA -0.121 4.049 4.170 0.000 0.000 0.251 69 I C 2.334 178.310 176.117 -0.235 0.000 1.133 69 I CA 1.203 62.372 61.300 -0.219 0.000 1.413 69 I CB -0.435 37.306 38.000 -0.433 0.000 1.073 69 I HN 0.400 nan 8.210 nan 0.000 0.424 70 A N 1.033 123.745 122.820 -0.180 0.000 1.902 70 A HA -0.203 4.117 4.320 0.000 0.000 0.217 70 A C 2.225 179.749 177.584 -0.100 0.000 1.181 70 A CA 1.760 53.725 52.037 -0.120 0.000 0.623 70 A CB -0.849 18.133 19.000 -0.030 0.000 0.818 70 A HN 0.513 nan 8.150 nan 0.000 0.443 71 I N -0.570 119.908 120.570 -0.153 0.000 2.142 71 I HA -0.223 3.947 4.170 0.000 0.000 0.240 71 I C 2.396 178.356 176.117 -0.262 0.000 1.078 71 I CA 1.263 62.437 61.300 -0.211 0.000 1.343 71 I CB -0.321 37.457 38.000 -0.369 0.000 1.046 71 I HN 0.165 nan 8.210 nan 0.000 0.405 72 V N 1.125 120.827 119.914 -0.353 0.000 2.287 72 V HA -0.289 3.831 4.120 0.000 0.000 0.248 72 V C 2.378 178.297 176.094 -0.291 0.000 1.053 72 V CA 1.778 63.854 62.300 -0.373 0.000 1.027 72 V CB -0.534 31.061 31.823 -0.380 0.000 0.646 72 V HN 0.359 nan 8.190 nan 0.000 0.447 73 L N -0.552 120.459 121.223 -0.352 0.000 2.046 73 L HA -0.158 4.182 4.340 0.000 0.000 0.208 73 L C 2.739 179.358 176.870 -0.418 0.000 1.077 73 L CA 1.517 56.002 54.840 -0.592 0.000 0.747 73 L CB -0.735 40.916 42.059 -0.679 0.000 0.896 73 L HN 0.338 nan 8.230 nan 0.000 0.432 74 E N 0.318 120.456 120.200 -0.103 0.000 2.085 74 E HA -0.232 4.119 4.350 0.000 0.000 0.194 74 E C 2.056 178.669 176.600 0.022 0.000 0.994 74 E CA 1.383 57.841 56.400 0.098 0.000 0.801 74 E CB -0.093 29.691 29.700 0.140 0.000 0.743 74 E HN 0.605 nan 8.360 nan 0.000 0.453 75 E N 0.472 120.645 120.200 -0.045 0.000 2.107 75 E HA -0.072 4.278 4.350 0.000 0.000 0.191 75 E C 2.391 178.967 176.600 -0.039 0.000 0.982 75 E CA 0.364 56.748 56.400 -0.028 0.000 0.809 75 E CB -0.051 29.625 29.700 -0.040 0.000 0.756 75 E HN 0.200 nan 8.360 nan 0.000 0.459 76 L N 0.793 121.971 121.223 -0.075 0.000 2.046 76 L HA -0.162 4.178 4.340 0.000 0.000 0.208 76 L C 2.619 179.466 176.870 -0.038 0.000 1.077 76 L CA 0.978 55.798 54.840 -0.033 0.000 0.747 76 L CB -0.469 41.615 42.059 0.042 0.000 0.896 76 L HN 0.132 nan 8.230 nan 0.000 0.432 77 A N -0.233 122.536 122.820 -0.084 0.000 1.933 77 A HA -0.222 4.098 4.320 0.000 0.000 0.218 77 A C 2.263 179.866 177.584 0.032 0.000 1.175 77 A CA 1.646 53.634 52.037 -0.082 0.000 0.628 77 A CB -0.479 18.447 19.000 -0.123 0.000 0.814 77 A HN 0.358 nan 8.150 nan 0.000 0.444 78 M N -0.701 118.928 119.600 0.049 0.000 2.358 78 M HA -0.009 4.471 4.480 0.000 0.000 0.264 78 M C 1.223 177.539 176.300 0.027 0.000 1.064 78 M CA 1.012 56.346 55.300 0.056 0.000 1.093 78 M CB -0.224 32.408 32.600 0.053 0.000 1.401 78 M HN 0.308 nan 8.290 nan 0.000 0.440 79 L N -1.119 120.106 121.223 0.004 0.000 2.592 79 L HA 0.237 4.577 4.340 0.000 0.000 0.227 79 L C 1.304 178.162 176.870 -0.020 0.000 1.127 79 L CA 0.250 55.086 54.840 -0.007 0.000 0.884 79 L CB -0.054 41.997 42.059 -0.013 0.000 1.065 79 L HN 0.573 nan 8.230 nan 0.000 0.457 80 G N -0.380 108.405 108.800 -0.025 0.000 2.255 80 G HA2 -0.190 3.770 3.960 0.000 0.000 0.196 80 G HA3 -0.190 3.770 3.960 0.000 0.000 0.196 80 G C 0.402 175.241 174.900 -0.102 0.000 0.998 80 G CA -0.193 44.881 45.100 -0.043 0.000 0.656 80 G HN 0.375 nan 8.290 nan 0.000 0.490 81 A N 0.623 123.349 122.820 -0.158 0.000 2.425 81 A HA 0.610 4.930 4.320 0.000 0.000 0.249 81 A C 0.894 178.193 177.584 -0.474 0.000 1.084 81 A CA 1.174 53.001 52.037 -0.350 0.000 0.781 81 A CB 0.164 18.937 19.000 -0.378 0.000 1.019 81 A HN 1.302 nan 8.150 nan 0.000 0.490 82 N N -0.356 117.996 118.700 -0.580 0.000 2.011 82 N HA 0.170 4.910 4.740 0.000 0.000 0.228 82 N C -0.998 174.285 175.510 -0.378 0.000 1.378 82 N CA 0.104 52.930 53.050 -0.372 0.000 0.852 82 N CB 0.556 39.008 38.487 -0.059 0.000 1.111 82 N HN 0.266 nan 8.380 nan 0.000 0.497 83 V N 1.417 120.938 119.914 -0.656 0.000 2.483 83 V HA 0.575 4.695 4.120 0.000 0.000 0.297 83 V C -1.543 174.182 176.094 -0.616 0.000 1.027 83 V CA -0.588 61.479 62.300 -0.388 0.000 0.855 83 V CB 1.143 32.847 31.823 -0.198 0.000 0.995 83 V HN 0.064 nan 8.190 nan 0.000 0.424 84 F N 4.764 124.715 119.950 0.003 0.000 2.547 84 F HA 0.684 5.211 4.527 0.000 0.000 0.316 84 F C -0.139 175.692 175.800 0.051 0.000 1.121 84 F CA -0.649 57.350 58.000 -0.001 0.000 0.911 84 F CB 1.959 40.944 39.000 -0.026 0.000 1.179 84 F HN 0.206 nan 8.300 nan 0.000 0.443 85 I N 3.180 123.886 120.570 0.225 0.000 2.439 85 I HA 0.368 4.538 4.170 0.000 0.000 0.285 85 I C -0.379 175.859 176.117 0.203 0.000 1.021 85 I CA -0.700 60.710 61.300 0.184 0.000 1.091 85 I CB 1.948 40.010 38.000 0.102 0.000 1.242 85 I HN 0.586 nan 8.210 nan 0.000 0.439 86 R N 5.417 126.043 120.500 0.210 0.000 2.390 86 R HA 0.252 4.592 4.340 0.000 0.000 0.291 86 R C -1.656 174.816 176.300 0.286 0.000 1.070 86 R CA -0.181 56.049 56.100 0.218 0.000 1.014 86 R CB 0.838 31.211 30.300 0.121 0.000 1.007 86 R HN 0.512 nan 8.270 nan 0.000 0.466 87 Y N 3.974 124.350 120.300 0.126 0.000 2.526 87 Y HA 0.497 5.047 4.550 0.000 0.000 0.328 87 Y C -0.548 175.416 175.900 0.107 0.000 0.995 87 Y CA -0.625 57.544 58.100 0.115 0.000 1.304 87 Y CB 1.162 39.683 38.460 0.102 0.000 1.096 87 Y HN 0.797 nan 8.280 nan 0.000 0.499 88 G N 1.856 110.614 108.800 -0.070 0.000 3.211 88 G HA2 0.592 4.552 3.960 0.000 0.000 0.262 88 G HA3 0.592 4.552 3.960 0.000 0.000 0.262 88 G C -0.913 173.885 174.900 -0.170 0.000 1.352 88 G CA -0.674 44.354 45.100 -0.120 0.000 1.004 88 G HN 0.524 nan 8.290 nan 0.000 0.559 89 T N -3.064 111.430 114.554 -0.100 0.000 2.940 89 T HA 0.729 5.079 4.350 0.000 0.000 0.288 89 T C -0.391 174.292 174.700 -0.028 0.000 1.033 89 T CA -0.575 61.480 62.100 -0.076 0.000 1.033 89 T CB 2.029 70.853 68.868 -0.074 0.000 1.079 89 T HN 0.801 nan 8.240 nan 0.000 0.496 90 T N -0.571 113.975 114.554 -0.014 0.000 2.792 90 T HA 0.683 5.033 4.350 0.000 0.000 0.303 90 T C -0.845 173.859 174.700 0.006 0.000 1.310 90 T CA -0.420 61.683 62.100 0.005 0.000 1.007 90 T CB 1.396 70.270 68.868 0.010 0.000 1.335 90 T HN 1.177 nan 8.240 nan 0.000 0.504 91 G N 1.189 109.998 108.800 0.014 0.000 2.422 91 G HA2 0.659 4.619 3.960 0.000 0.000 0.317 91 G HA3 0.659 4.619 3.960 0.000 0.000 0.317 91 G C -0.082 174.821 174.900 0.005 0.000 1.210 91 G CA -0.169 44.934 45.100 0.006 0.000 0.930 91 G HN 0.959 nan 8.290 nan 0.000 0.468 92 A N 2.120 124.922 122.820 -0.030 0.000 2.445 92 A HA 0.518 4.838 4.320 0.000 0.000 0.242 92 A C 0.911 178.469 177.584 -0.044 0.000 1.075 92 A CA -0.270 51.725 52.037 -0.070 0.000 0.777 92 A CB 0.437 19.348 19.000 -0.149 0.000 1.013 92 A HN 0.743 nan 8.150 nan 0.000 0.493 93 L N 1.800 122.991 121.223 -0.054 0.000 2.766 93 L HA 0.184 4.524 4.340 0.000 0.000 0.242 93 L C -0.247 176.573 176.870 -0.082 0.000 1.136 93 L CA 0.026 54.859 54.840 -0.011 0.000 0.933 93 L CB 0.139 42.226 42.059 0.047 0.000 1.241 93 L HN 0.621 nan 8.230 nan 0.000 0.522 94 V N -5.261 114.525 119.914 -0.213 0.000 2.735 94 V HA 0.465 4.585 4.120 0.000 0.000 0.310 94 V C -2.148 173.706 176.094 -0.400 0.000 1.061 94 V CA -1.764 60.340 62.300 -0.326 0.000 0.913 94 V CB 1.635 33.118 31.823 -0.566 0.000 1.005 94 V HN -0.167 nan 8.190 nan 0.000 0.428 95 P HA -0.157 nan 4.420 nan 0.000 0.215 95 P C 1.437 178.658 177.300 -0.131 0.000 1.157 95 P CA 2.178 65.201 63.100 -0.128 0.000 0.874 95 P CB -0.189 31.509 31.700 -0.003 0.000 0.790 96 Y N -1.335 118.925 120.300 -0.065 0.000 2.421 96 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 96 Y C 0.925 176.751 175.900 -0.123 0.000 1.136 96 Y CA -0.333 57.729 58.100 -0.063 0.000 1.255 96 Y CB -1.680 36.762 38.460 -0.031 0.000 0.991 96 Y HN -0.150 nan 8.280 nan 0.000 0.552 97 I N 3.285 123.561 120.570 -0.490 0.000 2.471 97 I HA 0.013 4.183 4.170 0.000 0.000 0.286 97 I C -0.209 175.815 176.117 -0.155 0.000 1.079 97 I CA 0.050 61.086 61.300 -0.440 0.000 1.398 97 I CB 0.226 37.815 38.000 -0.685 0.000 1.403 97 I HN 0.270 nan 8.210 nan 0.000 0.530 98 N N 6.628 125.323 118.700 -0.009 0.000 2.489 98 N HA 0.440 5.180 4.740 0.000 0.000 0.284 98 N C -0.416 175.089 175.510 -0.009 0.000 1.158 98 N CA -0.696 52.360 53.050 0.009 0.000 0.965 98 N CB 1.653 40.174 38.487 0.057 0.000 1.195 98 N HN 0.383 nan 8.380 nan 0.000 0.506 99 L N 0.555 121.767 121.223 -0.018 0.000 2.525 99 L HA 0.074 4.414 4.340 0.000 0.000 0.278 99 L C 1.641 178.483 176.870 -0.047 0.000 1.218 99 L CA 0.457 55.278 54.840 -0.032 0.000 0.878 99 L CB -0.066 41.980 42.059 -0.021 0.000 1.127 99 L HN 0.916 nan 8.230 nan 0.000 0.492 100 G N 1.477 110.223 108.800 -0.091 0.000 2.225 100 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 100 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 100 G C 0.252 174.946 174.900 -0.342 0.000 0.988 100 G CA -0.023 44.984 45.100 -0.154 0.000 0.625 100 G HN 0.644 nan 8.290 nan 0.000 0.527 101 E N -0.752 119.309 120.200 -0.232 0.000 2.322 101 E HA 0.609 4.959 4.350 0.000 0.000 0.257 101 E C -0.476 175.927 176.600 -0.328 0.000 1.155 101 E CA -0.599 55.668 56.400 -0.221 0.000 0.936 101 E CB 0.587 30.381 29.700 0.156 0.000 1.130 101 E HN 0.380 nan 8.360 nan 0.000 0.465 102 Y N -0.381 120.095 120.300 0.293 0.000 2.549 102 Y HA 0.506 5.056 4.550 0.000 0.000 0.339 102 Y C -0.021 176.028 175.900 0.249 0.000 1.053 102 Y CA -0.865 57.379 58.100 0.240 0.000 1.105 102 Y CB 1.158 39.745 38.460 0.212 0.000 1.258 102 Y HN 0.215 nan 8.280 nan 0.000 0.478 103 I N 3.404 124.161 120.570 0.311 0.000 2.418 103 I HA 0.353 4.524 4.170 0.000 0.000 0.287 103 I C -0.962 175.231 176.117 0.126 0.000 1.008 103 I CA -0.523 60.922 61.300 0.241 0.000 1.104 103 I CB 1.446 39.552 38.000 0.177 0.000 1.264 103 I HN 0.460 nan 8.210 nan 0.000 0.438 104 I N 6.970 127.593 120.570 0.088 0.000 2.297 104 I HA 0.210 4.380 4.170 0.000 0.000 0.291 104 I C -0.058 176.105 176.117 0.076 0.000 1.033 104 I CA -0.724 60.563 61.300 -0.021 0.000 1.253 104 I CB 1.336 39.239 38.000 -0.162 0.000 1.396 104 I HN 0.202 nan 8.210 nan 0.000 0.476 105 V N 5.697 125.680 119.914 0.116 0.000 2.508 105 V HA 0.038 4.158 4.120 0.000 0.000 0.281 105 V C 1.316 177.489 176.094 0.131 0.000 1.041 105 V CA 0.099 62.510 62.300 0.185 0.000 1.016 105 V CB 0.925 32.939 31.823 0.318 0.000 0.984 105 V HN 0.911 nan 8.190 nan 0.000 0.478 106 T N 0.332 114.955 114.554 0.116 0.000 3.023 106 T HA 0.521 4.871 4.350 0.000 0.000 0.253 106 T C 0.612 175.333 174.700 0.036 0.000 1.038 106 T CA 0.367 62.494 62.100 0.046 0.000 0.962 106 T CB 0.471 69.383 68.868 0.074 0.000 1.018 106 T HN 1.184 nan 8.240 nan 0.000 0.521 107 G N -0.083 108.810 108.800 0.155 0.000 2.338 107 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 107 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 107 G C -2.072 173.044 174.900 0.359 0.000 1.461 107 G CA -0.410 44.819 45.100 0.215 0.000 0.817 107 G HN 0.638 nan 8.290 nan 0.000 0.556 108 A N 0.168 123.218 122.820 0.384 0.000 2.381 108 A HA 0.863 5.183 4.320 0.000 0.000 0.299 108 A C 0.025 177.793 177.584 0.305 0.000 1.049 108 A CA -0.309 51.906 52.037 0.296 0.000 0.715 108 A CB 1.600 20.724 19.000 0.207 0.000 1.222 108 A HN 1.249 nan 8.150 nan 0.000 0.428 109 S N 0.843 116.700 115.700 0.262 0.000 2.610 109 S HA 0.797 5.267 4.470 0.000 0.000 0.273 109 S C -0.745 174.062 174.600 0.345 0.000 1.274 109 S CA -0.085 58.273 58.200 0.263 0.000 1.023 109 S CB 0.608 63.973 63.200 0.274 0.000 0.962 109 S HN 1.042 nan 8.310 nan 0.000 0.523 110 Y N -0.971 119.395 120.300 0.109 0.000 2.677 110 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 110 Y C -1.251 174.710 175.900 0.102 0.000 1.196 110 Y CA -1.371 56.774 58.100 0.074 0.000 1.059 110 Y CB 0.488 38.826 38.460 -0.204 0.000 1.315 110 Y HN 0.393 nan 8.280 nan 0.000 0.455 111 N N 2.138 120.993 118.700 0.257 0.000 2.455 111 N HA 0.188 4.928 4.740 0.000 0.000 0.280 111 N C -1.047 174.559 175.510 0.159 0.000 1.055 111 N CA -0.534 52.614 53.050 0.163 0.000 0.961 111 N CB 1.464 40.117 38.487 0.278 0.000 1.121 111 N HN 0.723 nan 8.380 nan 0.000 0.476 112 Q N 0.455 120.281 119.800 0.044 0.000 2.286 112 Q HA 0.295 4.635 4.340 0.000 0.000 0.290 112 Q C 0.487 176.648 176.000 0.267 0.000 1.049 112 Q CA 0.321 56.218 55.803 0.157 0.000 0.923 112 Q CB 0.544 29.334 28.738 0.087 0.000 1.183 112 Q HN 0.678 nan 8.270 nan 0.000 0.383 113 G N 0.260 109.323 108.800 0.440 0.000 2.727 113 G HA2 0.447 4.407 3.960 0.000 0.000 0.289 113 G HA3 0.447 4.407 3.960 0.000 0.000 0.289 113 G C 0.534 175.655 174.900 0.367 0.000 1.418 113 G CA -0.318 45.008 45.100 0.377 0.000 0.818 113 G HN 0.606 nan 8.290 nan 0.000 0.486 114 G N -0.272 108.675 108.800 0.246 0.000 2.529 114 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 114 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 114 G C 1.781 176.787 174.900 0.177 0.000 1.177 114 G CA 1.399 46.627 45.100 0.213 0.000 0.773 114 G HN 0.681 nan 8.290 nan 0.000 0.573 115 L N -0.836 120.431 121.223 0.073 0.000 2.012 115 L HA -0.043 4.297 4.340 0.000 0.000 0.210 115 L C 2.760 179.591 176.870 -0.065 0.000 1.073 115 L CA 1.707 56.493 54.840 -0.090 0.000 0.748 115 L CB -0.248 41.639 42.059 -0.288 0.000 0.891 115 L HN 0.259 nan 8.230 nan 0.000 0.431 116 F N -1.675 118.375 119.950 0.168 0.000 2.186 116 F HA -0.229 4.298 4.527 0.000 0.000 0.299 116 F C 2.340 178.269 175.800 0.215 0.000 1.090 116 F CA 1.503 59.607 58.000 0.174 0.000 1.307 116 F CB -0.838 38.265 39.000 0.172 0.000 1.019 116 F HN 0.137 nan 8.300 nan 0.000 0.489 117 Y N 1.292 121.750 120.300 0.263 0.000 2.200 117 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 117 Y C 2.303 178.256 175.900 0.087 0.000 1.137 117 Y CA 1.535 59.733 58.100 0.163 0.000 1.163 117 Y CB -0.737 37.800 38.460 0.128 0.000 0.988 117 Y HN 0.109 nan 8.280 nan 0.000 0.518 118 Q N -1.577 118.178 119.800 -0.074 0.000 2.119 118 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 118 Q C 1.825 177.667 176.000 -0.264 0.000 0.972 118 Q CA 1.821 57.463 55.803 -0.267 0.000 0.847 118 Q CB -0.270 28.320 28.738 -0.246 0.000 0.903 118 Q HN 0.550 nan 8.270 nan 0.000 0.433 119 Y N -0.127 120.103 120.300 -0.116 0.000 2.269 119 Y HA -0.024 4.526 4.550 0.000 0.000 0.294 119 Y C 1.863 177.719 175.900 -0.073 0.000 1.120 119 Y CA 0.737 58.775 58.100 -0.104 0.000 1.159 119 Y CB 0.178 38.567 38.460 -0.119 0.000 1.024 119 Y HN 0.008 nan 8.280 nan 0.000 0.532 120 L N -1.044 120.267 121.223 0.146 0.000 2.341 120 L HA 0.018 4.358 4.340 0.000 0.000 0.214 120 L C 0.870 177.760 176.870 0.032 0.000 1.115 120 L CA 0.664 55.569 54.840 0.108 0.000 0.820 120 L CB -0.178 41.990 42.059 0.181 0.000 0.944 120 L HN 0.146 nan 8.230 nan 0.000 0.452 121 R N -0.197 120.252 120.500 -0.085 0.000 3.840 121 R HA -0.173 4.167 4.340 0.000 0.000 0.464 121 R C -0.412 175.870 176.300 -0.030 0.000 0.986 121 R CA 1.161 57.145 56.100 -0.194 0.000 1.305 121 R CB -1.796 28.444 30.300 -0.101 0.000 1.950 121 R HN 0.659 nan 8.270 nan 0.000 0.526 122 D N -2.190 118.310 120.400 0.166 0.000 2.779 122 D HA 0.089 4.729 4.640 0.000 0.000 0.331 122 D C -0.639 175.863 176.300 0.337 0.000 1.331 122 D CA -0.889 53.305 54.000 0.323 0.000 0.866 122 D CB -0.191 40.718 40.800 0.181 0.000 1.409 122 D HN -0.126 nan 8.370 nan 0.000 0.486 123 N N -0.487 118.353 118.700 0.233 0.000 2.295 123 N HA 0.364 5.104 4.740 0.000 0.000 0.221 123 N C 0.032 175.620 175.510 0.129 0.000 1.129 123 N CA -0.039 53.119 53.050 0.181 0.000 0.836 123 N CB 0.498 39.045 38.487 0.099 0.000 1.040 123 N HN 0.566 nan 8.380 nan 0.000 0.494 124 A N 0.277 123.175 122.820 0.130 0.000 2.531 124 A HA 0.079 4.399 4.320 0.000 0.000 0.236 124 A C 0.461 178.109 177.584 0.106 0.000 1.062 124 A CA -0.005 52.089 52.037 0.095 0.000 0.760 124 A CB 0.194 19.248 19.000 0.090 0.000 0.995 124 A HN 0.417 nan 8.150 nan 0.000 0.501 125 C N 3.776 123.112 119.300 0.060 0.000 2.145 125 C HA 0.365 4.825 4.460 0.000 0.000 0.374 125 C C 0.616 175.665 174.990 0.099 0.000 1.035 125 C CA -0.650 58.397 59.018 0.048 0.000 1.431 125 C CB -1.901 25.811 27.740 -0.046 0.000 1.789 125 C HN 0.567 nan 8.230 nan 0.000 0.483 126 V N 3.729 123.743 119.914 0.167 0.000 2.637 126 V HA 0.262 4.382 4.120 0.000 0.000 0.296 126 V C 1.018 177.209 176.094 0.162 0.000 1.046 126 V CA -0.117 62.268 62.300 0.142 0.000 1.066 126 V CB 0.805 32.713 31.823 0.141 0.000 0.968 126 V HN 0.897 nan 8.190 nan 0.000 0.483 127 A N 4.233 127.121 122.820 0.113 0.000 2.537 127 A HA 0.212 4.532 4.320 0.000 0.000 0.260 127 A C 0.773 178.441 177.584 0.139 0.000 1.082 127 A CA 0.412 52.517 52.037 0.114 0.000 0.765 127 A CB -0.021 19.019 19.000 0.066 0.000 1.019 127 A HN 0.828 nan 8.150 nan 0.000 0.507 128 S N 2.873 118.695 115.700 0.204 0.000 2.835 128 S HA 0.488 4.958 4.470 0.000 0.000 0.286 128 S C 0.274 175.023 174.600 0.247 0.000 1.194 128 S CA 0.047 58.402 58.200 0.258 0.000 1.031 128 S CB -0.695 62.687 63.200 0.303 0.000 1.216 128 S HN 1.046 nan 8.310 nan 0.000 0.502 129 T N 2.449 117.028 114.554 0.042 0.000 2.907 129 T HA 0.711 5.061 4.350 0.000 0.000 0.292 129 T C -3.058 171.285 174.700 -0.595 0.000 1.043 129 T CA -2.036 59.913 62.100 -0.252 0.000 1.003 129 T CB 1.860 70.669 68.868 -0.098 0.000 1.084 129 T HN 0.287 nan 8.240 nan 0.000 0.483 130 P HA 0.282 nan 4.420 nan 0.000 0.277 130 P C -0.715 176.444 177.300 -0.237 0.000 1.271 130 P CA -0.302 62.339 63.100 -0.764 0.000 0.795 130 P CB 0.464 31.714 31.700 -0.749 0.000 1.101 131 D N -0.741 119.607 120.400 -0.087 0.000 2.425 131 D HA -0.009 4.631 4.640 0.000 0.000 0.247 131 D C 0.988 177.311 176.300 0.038 0.000 1.147 131 D CA -0.116 53.894 54.000 0.017 0.000 0.879 131 D CB -0.046 40.784 40.800 0.050 0.000 1.179 131 D HN 0.235 nan 8.370 nan 0.000 0.456 132 F N 3.161 123.078 119.950 -0.054 0.000 2.069 132 F HA -0.155 4.372 4.527 0.000 0.000 0.298 132 F C 1.888 177.672 175.800 -0.028 0.000 1.113 132 F CA 1.559 59.533 58.000 -0.043 0.000 1.214 132 F CB 0.082 39.064 39.000 -0.030 0.000 0.978 132 F HN 0.532 nan 8.300 nan 0.000 0.474 133 E N 0.110 120.333 120.200 0.038 0.000 2.058 133 E HA -0.264 4.086 4.350 0.000 0.000 0.194 133 E C 2.043 178.573 176.600 -0.118 0.000 0.997 133 E CA 1.478 57.836 56.400 -0.070 0.000 0.801 133 E CB -0.448 29.283 29.700 0.051 0.000 0.746 133 E HN 0.360 nan 8.360 nan 0.000 0.450 134 L N 0.897 122.085 121.223 -0.059 0.000 2.083 134 L HA -0.160 4.180 4.340 0.000 0.000 0.209 134 L C 2.197 179.014 176.870 -0.088 0.000 1.083 134 L CA 1.867 56.677 54.840 -0.050 0.000 0.752 134 L CB -0.601 41.456 42.059 -0.004 0.000 0.899 134 L HN 0.063 nan 8.230 nan 0.000 0.433 135 T N -0.405 114.071 114.554 -0.130 0.000 2.821 135 T HA -0.112 4.238 4.350 0.000 0.000 0.267 135 T C 1.721 176.300 174.700 -0.201 0.000 1.046 135 T CA 1.330 63.340 62.100 -0.151 0.000 1.139 135 T CB -0.295 68.478 68.868 -0.160 0.000 0.871 135 T HN 0.337 nan 8.240 nan 0.000 0.454 136 N N 1.108 119.634 118.700 -0.291 0.000 2.244 136 N HA -0.004 4.736 4.740 0.000 0.000 0.183 136 N C 1.823 177.234 175.510 -0.165 0.000 1.016 136 N CA 0.876 53.762 53.050 -0.273 0.000 0.866 136 N CB -0.098 38.158 38.487 -0.386 0.000 0.980 136 N HN 0.434 nan 8.380 nan 0.000 0.430 137 K N 0.614 120.935 120.400 -0.131 0.000 2.097 137 K HA 0.003 4.323 4.320 0.000 0.000 0.205 137 K C 2.069 178.632 176.600 -0.062 0.000 1.050 137 K CA 0.536 56.775 56.287 -0.079 0.000 0.938 137 K CB -0.076 32.390 32.500 -0.057 0.000 0.718 137 K HN 0.134 nan 8.250 nan 0.000 0.442 138 L N 0.509 121.691 121.223 -0.070 0.000 2.017 138 L HA -0.211 4.129 4.340 0.000 0.000 0.208 138 L C 2.332 179.161 176.870 -0.069 0.000 1.073 138 L CA 1.002 55.826 54.840 -0.027 0.000 0.745 138 L CB -0.449 41.559 42.059 -0.085 0.000 0.894 138 L HN -0.003 nan 8.230 nan 0.000 0.432 139 V N -0.404 119.387 119.914 -0.206 0.000 2.282 139 V HA -0.345 3.775 4.120 0.000 0.000 0.249 139 V C 2.556 178.545 176.094 -0.176 0.000 1.057 139 V CA 2.482 64.580 62.300 -0.335 0.000 1.032 139 V CB -0.800 30.892 31.823 -0.218 0.000 0.645 139 V HN 0.514 nan 8.190 nan 0.000 0.447 140 T N -0.388 114.115 114.554 -0.086 0.000 2.684 140 T HA -0.198 4.152 4.350 0.000 0.000 0.267 140 T C 2.122 176.806 174.700 -0.026 0.000 1.036 140 T CA 1.927 64.004 62.100 -0.037 0.000 1.148 140 T CB -0.303 68.543 68.868 -0.037 0.000 0.863 140 T HN 0.510 nan 8.240 nan 0.000 0.436 141 S N 0.836 116.520 115.700 -0.026 0.000 2.368 141 S HA -0.024 4.446 4.470 0.000 0.000 0.225 141 S C 1.695 176.217 174.600 -0.130 0.000 1.030 141 S CA 1.015 59.175 58.200 -0.067 0.000 0.999 141 S CB -0.475 62.679 63.200 -0.076 0.000 0.844 141 S HN 0.391 nan 8.310 nan 0.000 0.459 142 F N 1.411 121.229 119.950 -0.218 0.000 2.234 142 F HA -0.010 4.517 4.527 0.000 0.000 0.299 142 F C 2.817 178.593 175.800 -0.041 0.000 1.087 142 F CA 0.856 58.733 58.000 -0.205 0.000 1.340 142 F CB -0.687 38.082 39.000 -0.385 0.000 1.031 142 F HN 0.161 nan 8.300 nan 0.000 0.500 143 S N -0.270 115.513 115.700 0.138 0.000 2.383 143 S HA -0.203 4.267 4.470 0.000 0.000 0.227 143 S C 2.226 176.878 174.600 0.087 0.000 1.026 143 S CA 1.231 59.552 58.200 0.203 0.000 0.981 143 S CB -0.258 63.051 63.200 0.182 0.000 0.818 143 S HN 0.331 nan 8.310 nan 0.000 0.472 144 K N 0.311 120.724 120.400 0.022 0.000 2.147 144 K HA 0.032 4.352 4.320 0.000 0.000 0.205 144 K C 1.731 178.315 176.600 -0.026 0.000 1.049 144 K CA 0.937 57.219 56.287 -0.008 0.000 0.936 144 K CB -0.008 32.473 32.500 -0.032 0.000 0.722 144 K HN 0.241 nan 8.250 nan 0.000 0.446 145 R N 0.666 121.130 120.500 -0.061 0.000 2.356 145 R HA 0.120 4.460 4.340 0.000 0.000 0.234 145 R C -0.351 175.941 176.300 -0.014 0.000 0.929 145 R CA -0.061 55.993 56.100 -0.075 0.000 1.084 145 R CB 0.102 30.292 30.300 -0.184 0.000 1.105 145 R HN 0.239 nan 8.270 nan 0.000 0.515 146 N N 1.195 119.917 118.700 0.037 0.000 2.714 146 N HA -0.198 4.542 4.740 0.000 0.000 0.252 146 N C -0.882 174.702 175.510 0.123 0.000 1.014 146 N CA 0.995 54.091 53.050 0.077 0.000 0.735 146 N CB -1.118 37.400 38.487 0.050 0.000 0.924 146 N HN 0.296 nan 8.380 nan 0.000 0.540 147 L N -0.203 121.133 121.223 0.189 0.000 2.325 147 L HA 0.343 4.683 4.340 0.000 0.000 0.279 147 L C 0.881 177.999 176.870 0.413 0.000 1.054 147 L CA -0.912 54.118 54.840 0.317 0.000 0.804 147 L CB 1.107 43.333 42.059 0.279 0.000 1.200 147 L HN -0.109 nan 8.230 nan 0.000 0.436 148 K N 3.267 123.887 120.400 0.368 0.000 2.316 148 K HA 0.281 4.601 4.320 0.000 0.000 0.289 148 K C -1.162 175.604 176.600 0.276 0.000 1.070 148 K CA 0.063 56.449 56.287 0.165 0.000 0.928 148 K CB 0.059 32.620 32.500 0.103 0.000 1.039 148 K HN 0.384 nan 8.250 nan 0.000 0.480 149 Y N 1.706 122.006 120.300 -0.000 0.000 2.609 149 Y HA 0.647 5.197 4.550 0.000 0.000 0.342 149 Y C -1.512 174.216 175.900 -0.287 0.000 1.058 149 Y CA -1.444 56.668 58.100 0.020 0.000 1.055 149 Y CB 1.013 39.504 38.460 0.052 0.000 1.292 149 Y HN 0.364 nan 8.280 nan 0.000 0.476 150 Y N 0.465 120.917 120.300 0.253 0.000 2.462 150 Y HA 0.656 5.206 4.550 0.000 0.000 0.346 150 Y C -0.857 175.192 175.900 0.249 0.000 0.976 150 Y CA -1.458 56.750 58.100 0.181 0.000 1.044 150 Y CB 2.350 40.915 38.460 0.175 0.000 1.230 150 Y HN 0.567 nan 8.280 nan 0.000 0.455 151 V N 2.352 122.474 119.914 0.346 0.000 2.435 151 V HA 0.955 5.075 4.120 0.000 0.000 0.290 151 V C 0.188 176.407 176.094 0.208 0.000 1.030 151 V CA -0.151 62.298 62.300 0.248 0.000 0.881 151 V CB 1.039 32.986 31.823 0.207 0.000 0.983 151 V HN 0.995 nan 8.190 nan 0.000 0.445 152 G N 3.613 112.516 108.800 0.172 0.000 2.322 152 G HA2 0.232 4.192 3.960 0.000 0.000 0.295 152 G HA3 0.232 4.192 3.960 0.000 0.000 0.295 152 G C -1.654 173.334 174.900 0.147 0.000 1.369 152 G CA -0.921 44.272 45.100 0.154 0.000 0.821 152 G HN 0.481 nan 8.290 nan 0.000 0.536 153 N N -0.669 118.116 118.700 0.142 0.000 2.483 153 N HA 0.623 5.363 4.740 0.000 0.000 0.269 153 N C 0.253 175.852 175.510 0.148 0.000 1.209 153 N CA 0.001 53.144 53.050 0.156 0.000 0.969 153 N CB 1.803 40.382 38.487 0.152 0.000 1.173 153 N HN 1.140 nan 8.380 nan 0.000 0.475 154 V N -1.951 118.055 119.914 0.155 0.000 3.040 154 V HA 0.628 4.748 4.120 0.000 0.000 0.312 154 V C -0.900 175.262 176.094 0.113 0.000 1.115 154 V CA -1.120 61.248 62.300 0.114 0.000 0.998 154 V CB 1.807 33.672 31.823 0.070 0.000 1.042 154 V HN 0.445 nan 8.190 nan 0.000 0.433 155 F N 2.447 122.311 119.950 -0.144 0.000 2.405 155 F HA 0.734 5.261 4.527 0.000 0.000 0.355 155 F C 0.358 175.994 175.800 -0.275 0.000 1.121 155 F CA -0.696 57.086 58.000 -0.364 0.000 1.112 155 F CB 1.259 39.736 39.000 -0.872 0.000 1.126 155 F HN 0.592 nan 8.300 nan 0.000 0.481 156 S N 4.853 120.173 115.700 -0.633 0.000 2.409 156 S HA 0.225 4.695 4.470 0.000 0.000 0.308 156 S C 0.003 173.996 174.600 -1.012 0.000 1.080 156 S CA -0.421 57.407 58.200 -0.621 0.000 1.081 156 S CB 0.343 63.396 63.200 -0.245 0.000 1.009 156 S HN 0.721 nan 8.310 nan 0.000 0.502 157 S N 1.769 116.783 115.700 -1.144 0.000 2.586 157 S HA 0.226 4.696 4.470 0.000 0.000 0.274 157 S C 0.441 174.892 174.600 -0.250 0.000 1.281 157 S CA -0.605 57.108 58.200 -0.813 0.000 1.035 157 S CB 0.558 63.438 63.200 -0.534 0.000 0.962 157 S HN 0.624 nan 8.310 nan 0.000 0.512 158 D N 1.941 122.308 120.400 -0.054 0.000 2.392 158 D HA 0.228 4.868 4.640 0.000 0.000 0.206 158 D C 0.041 176.383 176.300 0.070 0.000 1.046 158 D CA 0.321 54.340 54.000 0.033 0.000 0.865 158 D CB 0.525 41.384 40.800 0.099 0.000 0.969 158 D HN 0.504 nan 8.370 nan 0.000 0.509 159 A N 0.566 123.438 122.820 0.087 0.000 2.586 159 A HA 0.281 4.601 4.320 0.000 0.000 0.320 159 A C 0.261 177.889 177.584 0.073 0.000 1.281 159 A CA -0.644 51.461 52.037 0.114 0.000 0.775 159 A CB -0.005 19.075 19.000 0.134 0.000 1.122 159 A HN -0.021 nan 8.150 nan 0.000 0.470 160 F N 1.828 121.712 119.950 -0.109 0.000 2.091 160 F HA -0.222 4.305 4.527 0.000 0.000 0.299 160 F C 1.205 176.764 175.800 -0.401 0.000 1.103 160 F CA 2.372 60.191 58.000 -0.302 0.000 1.228 160 F CB -0.032 38.713 39.000 -0.426 0.000 0.984 160 F HN 0.690 nan 8.300 nan 0.000 0.477 161 Y N -0.104 120.272 120.300 0.126 0.000 2.466 161 Y HA 0.431 4.981 4.550 0.000 0.000 0.272 161 Y C 1.127 177.018 175.900 -0.016 0.000 1.169 161 Y CA -0.293 57.826 58.100 0.031 0.000 1.285 161 Y CB -0.681 37.850 38.460 0.117 0.000 1.078 161 Y HN 0.037 nan 8.280 nan 0.000 0.523 162 A N 1.283 124.157 122.820 0.090 0.000 2.462 162 A HA 0.044 4.364 4.320 0.000 0.000 0.243 162 A C 0.262 177.868 177.584 0.036 0.000 1.076 162 A CA -0.331 51.758 52.037 0.087 0.000 0.773 162 A CB 0.080 19.149 19.000 0.116 0.000 1.010 162 A HN 0.429 nan 8.150 nan 0.000 0.493 163 E N 0.911 121.145 120.200 0.056 0.000 2.313 163 E HA 0.314 4.664 4.350 0.000 0.000 0.276 163 E C -1.378 175.269 176.600 0.078 0.000 1.031 163 E CA -0.291 56.133 56.400 0.040 0.000 0.857 163 E CB 0.651 30.376 29.700 0.042 0.000 1.040 163 E HN 0.558 nan 8.360 nan 0.000 0.408 164 D N 3.553 124.006 120.400 0.088 0.000 2.354 164 D HA -0.014 4.626 4.640 0.000 0.000 0.230 164 D C 0.308 176.694 176.300 0.142 0.000 1.361 164 D CA -0.278 53.817 54.000 0.159 0.000 0.992 164 D CB 0.810 41.817 40.800 0.344 0.000 1.409 164 D HN 0.665 nan 8.370 nan 0.000 0.573 165 E N 1.735 121.984 120.200 0.082 0.000 2.338 165 E HA -0.108 4.242 4.350 0.000 0.000 0.197 165 E C 0.226 176.864 176.600 0.063 0.000 1.007 165 E CA 0.878 57.315 56.400 0.060 0.000 0.849 165 E CB 0.180 29.899 29.700 0.031 0.000 0.774 165 E HN 0.468 nan 8.360 nan 0.000 0.506 166 E N -0.254 119.983 120.200 0.061 0.000 2.558 166 E HA 0.094 4.444 4.350 0.000 0.000 0.205 166 E C 0.449 177.059 176.600 0.016 0.000 1.006 166 E CA -0.477 55.928 56.400 0.009 0.000 0.961 166 E CB -0.009 29.655 29.700 -0.060 0.000 1.044 166 E HN 0.152 nan 8.360 nan 0.000 0.465 167 F N 1.416 121.360 119.950 -0.010 0.000 2.027 167 F HA -0.362 4.165 4.527 0.000 0.000 0.297 167 F C 2.024 177.882 175.800 0.096 0.000 1.129 167 F CA 1.775 59.821 58.000 0.076 0.000 1.195 167 F CB -0.282 38.791 39.000 0.122 0.000 0.960 167 F HN -0.117 nan 8.300 nan 0.000 0.485 168 V N 0.489 120.549 119.914 0.243 0.000 2.255 168 V HA -0.365 3.755 4.120 0.000 0.000 0.247 168 V C 2.434 178.517 176.094 -0.018 0.000 1.051 168 V CA 2.458 64.832 62.300 0.123 0.000 1.018 168 V CB -0.836 31.063 31.823 0.127 0.000 0.641 168 V HN 0.359 nan 8.190 nan 0.000 0.445 169 K N 0.269 120.644 120.400 -0.042 0.000 2.057 169 K HA -0.260 4.060 4.320 0.000 0.000 0.207 169 K C 2.307 178.799 176.600 -0.180 0.000 1.049 169 K CA 1.985 58.221 56.287 -0.086 0.000 0.931 169 K CB -0.209 32.247 32.500 -0.072 0.000 0.714 169 K HN 0.401 nan 8.250 nan 0.000 0.440 170 K N -0.134 120.087 120.400 -0.298 0.000 1.978 170 K HA -0.197 4.123 4.320 0.000 0.000 0.214 170 K C 1.911 178.129 176.600 -0.637 0.000 1.049 170 K CA 2.193 58.155 56.287 -0.541 0.000 0.939 170 K CB -0.335 31.687 32.500 -0.797 0.000 0.721 170 K HN 0.305 nan 8.250 nan 0.000 0.441 171 W N 0.981 122.030 121.300 -0.420 0.000 2.388 171 W HA -0.132 4.528 4.660 0.000 0.000 0.294 171 W C 2.703 179.091 176.519 -0.218 0.000 1.212 171 W CA 1.063 58.163 57.345 -0.408 0.000 1.271 171 W CB -0.313 28.784 29.460 -0.605 0.000 1.126 171 W HN 0.284 nan 8.180 nan 0.000 0.535 172 S N -0.216 115.487 115.700 0.006 0.000 2.402 172 S HA -0.200 4.270 4.470 0.000 0.000 0.229 172 S C 1.842 176.435 174.600 -0.011 0.000 1.021 172 S CA 1.345 59.554 58.200 0.014 0.000 0.974 172 S CB -1.103 62.097 63.200 0.000 0.000 0.800 172 S HN 0.214 nan 8.310 nan 0.000 0.484 173 S N 1.235 116.894 115.700 -0.068 0.000 2.555 173 S HA 0.136 4.606 4.470 0.000 0.000 0.230 173 S C 1.523 176.079 174.600 -0.074 0.000 0.978 173 S CA -0.111 58.046 58.200 -0.072 0.000 0.934 173 S CB -0.395 62.741 63.200 -0.107 0.000 0.766 173 S HN 0.565 nan 8.310 nan 0.000 0.533 174 R N 0.377 120.833 120.500 -0.075 0.000 2.388 174 R HA 0.317 4.657 4.340 0.000 0.000 0.247 174 R C 1.250 177.571 176.300 0.034 0.000 0.931 174 R CA 0.377 56.448 56.100 -0.049 0.000 1.082 174 R CB 0.092 30.334 30.300 -0.098 0.000 1.135 174 R HN 0.553 nan 8.270 nan 0.000 0.525 175 G N 0.852 109.679 108.800 0.044 0.000 2.141 175 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 175 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 175 G C -0.391 174.570 174.900 0.103 0.000 0.982 175 G CA -0.435 44.708 45.100 0.072 0.000 0.662 175 G HN 0.306 nan 8.290 nan 0.000 0.527 176 N N 0.284 119.057 118.700 0.120 0.000 2.421 176 N HA 0.546 5.286 4.740 0.000 0.000 0.285 176 N C 1.522 177.089 175.510 0.096 0.000 1.027 176 N CA 0.020 53.152 53.050 0.135 0.000 0.918 176 N CB 1.298 39.900 38.487 0.193 0.000 1.152 176 N HN 0.450 nan 8.380 nan 0.000 0.485 177 I N -1.922 118.695 120.570 0.079 0.000 3.968 177 I HA 0.487 4.657 4.170 0.000 0.000 0.328 177 I C 0.424 176.540 176.117 -0.002 0.000 1.290 177 I CA -0.108 61.203 61.300 0.020 0.000 1.163 177 I CB 0.327 38.337 38.000 0.018 0.000 1.024 177 I HN 0.273 nan 8.210 nan 0.000 0.413 178 A N 0.522 123.369 122.820 0.046 0.000 2.586 178 A HA 0.754 5.074 4.320 0.000 0.000 0.290 178 A C -1.528 176.097 177.584 0.068 0.000 1.086 178 A CA -0.467 51.596 52.037 0.043 0.000 0.665 178 A CB 1.952 20.967 19.000 0.026 0.000 1.279 178 A HN 0.040 nan 8.150 nan 0.000 0.423 179 V N 0.659 120.611 119.914 0.062 0.000 2.709 179 V HA 0.829 4.949 4.120 0.000 0.000 0.308 179 V C -0.789 175.285 176.094 -0.033 0.000 1.062 179 V CA 0.168 62.484 62.300 0.027 0.000 0.901 179 V CB 1.691 33.623 31.823 0.181 0.000 1.003 179 V HN 1.469 nan 8.190 nan 0.000 0.425 180 E N 5.388 125.515 120.200 -0.122 0.000 2.391 180 E HA 0.555 4.905 4.350 0.000 0.000 0.256 180 E C -0.437 176.056 176.600 -0.178 0.000 0.975 180 E CA -0.642 55.701 56.400 -0.095 0.000 0.881 180 E CB 1.427 31.088 29.700 -0.063 0.000 1.728 180 E HN 0.416 nan 8.360 nan 0.000 0.446 181 M N -0.750 118.773 119.600 -0.129 0.000 2.260 181 M HA 0.320 4.800 4.480 0.000 0.000 0.326 181 M C 0.093 176.303 176.300 -0.150 0.000 0.930 181 M CA 0.224 55.435 55.300 -0.148 0.000 1.051 181 M CB 0.718 33.276 32.600 -0.070 0.000 1.748 181 M HN 0.465 nan 8.290 nan 0.000 0.606 182 E N -0.563 119.534 120.200 -0.172 0.000 2.485 182 E HA 0.123 4.473 4.350 0.000 0.000 0.213 182 E C 1.557 177.955 176.600 -0.336 0.000 0.923 182 E CA 0.197 56.453 56.400 -0.240 0.000 1.054 182 E CB 0.090 29.611 29.700 -0.297 0.000 1.077 182 E HN 0.315 nan 8.360 nan 0.000 0.509 183 C N 1.191 120.262 119.300 -0.382 0.000 2.413 183 C HA -0.150 4.310 4.460 0.000 0.000 0.276 183 C C 2.800 177.346 174.990 -0.740 0.000 1.236 183 C CA 1.355 59.944 59.018 -0.714 0.000 1.735 183 C CB -0.927 26.437 27.740 -0.627 0.000 2.031 183 C HN 0.579 nan 8.230 nan 0.000 0.474 184 A N 0.026 122.653 122.820 -0.321 0.000 1.908 184 A HA -0.215 4.105 4.320 0.000 0.000 0.218 184 A C 2.176 179.726 177.584 -0.057 0.000 1.181 184 A CA 2.661 54.623 52.037 -0.126 0.000 0.627 184 A CB -1.062 17.891 19.000 -0.079 0.000 0.818 184 A HN 0.606 nan 8.150 nan 0.000 0.445 185 T N -0.113 114.365 114.554 -0.126 0.000 2.812 185 T HA -0.092 4.259 4.350 0.000 0.000 0.264 185 T C 1.858 176.421 174.700 -0.229 0.000 1.042 185 T CA 1.368 63.325 62.100 -0.238 0.000 1.140 185 T CB -0.380 68.304 68.868 -0.306 0.000 0.870 185 T HN 0.363 nan 8.240 nan 0.000 0.445 186 L N 0.700 121.753 121.223 -0.283 0.000 2.012 186 L HA 0.000 4.340 4.340 0.000 0.000 0.210 186 L C 2.050 178.946 176.870 0.043 0.000 1.073 186 L CA 1.778 56.497 54.840 -0.202 0.000 0.748 186 L CB -0.852 41.023 42.059 -0.307 0.000 0.891 186 L HN 0.316 nan 8.230 nan 0.000 0.431 187 F N -0.854 119.084 119.950 -0.020 0.000 2.075 187 F HA -0.225 4.302 4.527 0.000 0.000 0.297 187 F C 2.353 178.141 175.800 -0.020 0.000 1.113 187 F CA 1.167 59.172 58.000 0.009 0.000 1.218 187 F CB -0.899 38.119 39.000 0.029 0.000 0.984 187 F HN 0.069 nan 8.300 nan 0.000 0.472 188 T N 0.882 115.532 114.554 0.160 0.000 2.708 188 T HA -0.204 4.146 4.350 0.000 0.000 0.266 188 T C 1.827 176.465 174.700 -0.103 0.000 1.037 188 T CA 1.140 63.270 62.100 0.050 0.000 1.146 188 T CB -0.532 68.393 68.868 0.094 0.000 0.865 188 T HN 0.055 nan 8.240 nan 0.000 0.435 189 L N 1.183 122.279 121.223 -0.212 0.000 2.083 189 L HA -0.016 4.324 4.340 0.000 0.000 0.209 189 L C 2.492 179.103 176.870 -0.432 0.000 1.083 189 L CA 1.596 56.182 54.840 -0.423 0.000 0.752 189 L CB -0.871 40.921 42.059 -0.445 0.000 0.899 189 L HN 0.106 nan 8.230 nan 0.000 0.433 190 S N -0.666 114.955 115.700 -0.132 0.000 2.368 190 S HA -0.203 4.267 4.470 0.000 0.000 0.225 190 S C 1.986 176.498 174.600 -0.148 0.000 1.030 190 S CA 1.361 59.553 58.200 -0.014 0.000 0.999 190 S CB -0.234 63.149 63.200 0.306 0.000 0.844 190 S HN 0.304 nan 8.310 nan 0.000 0.459 191 K N 1.150 121.499 120.400 -0.085 0.000 2.057 191 K HA 0.027 4.347 4.320 0.000 0.000 0.207 191 K C 1.848 178.356 176.600 -0.153 0.000 1.049 191 K CA 0.919 57.160 56.287 -0.076 0.000 0.931 191 K CB -0.593 31.894 32.500 -0.022 0.000 0.714 191 K HN 0.162 nan 8.250 nan 0.000 0.440 192 V N 0.994 120.773 119.914 -0.225 0.000 2.453 192 V HA -0.165 3.955 4.120 0.000 0.000 0.247 192 V C 1.812 177.703 176.094 -0.338 0.000 1.048 192 V CA 1.485 63.641 62.300 -0.241 0.000 1.049 192 V CB -0.284 31.390 31.823 -0.249 0.000 0.672 192 V HN 0.204 nan 8.190 nan 0.000 0.457 193 K N -0.088 119.948 120.400 -0.607 0.000 2.400 193 K HA 0.203 4.524 4.320 0.000 0.000 0.194 193 K C 1.465 177.680 176.600 -0.642 0.000 1.033 193 K CA 0.836 56.628 56.287 -0.826 0.000 1.021 193 K CB 0.113 31.516 32.500 -1.827 0.000 0.808 193 K HN 0.564 nan 8.250 nan 0.000 0.505 194 G N 1.552 110.106 108.800 -0.409 0.000 2.149 194 G HA2 -0.163 3.797 3.960 0.000 0.000 0.235 194 G HA3 -0.163 3.797 3.960 0.000 0.000 0.235 194 G C -0.432 174.501 174.900 0.055 0.000 1.018 194 G CA -0.190 44.828 45.100 -0.138 0.000 0.728 194 G HN 0.064 nan 8.290 nan 0.000 0.508 195 W N 0.112 121.464 121.300 0.088 0.000 2.436 195 W HA 0.643 5.303 4.660 0.000 0.000 0.347 195 W C 0.587 177.181 176.519 0.124 0.000 1.136 195 W CA -1.428 56.002 57.345 0.141 0.000 1.286 195 W CB 0.750 30.400 29.460 0.316 0.000 1.253 195 W HN -0.008 nan 8.180 nan 0.000 0.617 196 K N 1.759 122.358 120.400 0.332 0.000 2.253 196 K HA 0.490 4.810 4.320 0.000 0.000 0.277 196 K C -0.348 176.403 176.600 0.251 0.000 1.053 196 K CA -0.174 56.238 56.287 0.208 0.000 0.892 196 K CB 1.272 33.838 32.500 0.111 0.000 1.102 196 K HN 0.201 nan 8.250 nan 0.000 0.469 197 S N 1.021 116.873 115.700 0.253 0.000 2.599 197 S HA 0.847 5.317 4.470 0.000 0.000 0.287 197 S C -1.188 173.545 174.600 0.222 0.000 1.105 197 S CA -0.856 57.526 58.200 0.304 0.000 0.899 197 S CB 2.047 65.502 63.200 0.426 0.000 1.100 197 S HN 0.717 nan 8.310 nan 0.000 0.482 198 A N 0.958 123.941 122.820 0.273 0.000 2.588 198 A HA 0.930 5.250 4.320 0.000 0.000 0.290 198 A C -1.187 176.592 177.584 0.325 0.000 1.136 198 A CA -0.748 51.430 52.037 0.235 0.000 0.681 198 A CB 1.582 20.637 19.000 0.093 0.000 1.282 198 A HN 0.622 nan 8.150 nan 0.000 0.421 199 T N -0.014 114.716 114.554 0.294 0.000 2.982 199 T HA 0.591 4.941 4.350 0.000 0.000 0.321 199 T C -1.477 173.322 174.700 0.165 0.000 1.229 199 T CA -0.346 61.902 62.100 0.247 0.000 1.044 199 T CB 1.599 70.620 68.868 0.256 0.000 1.184 199 T HN 0.960 nan 8.240 nan 0.000 0.477 200 V N 3.697 123.719 119.914 0.180 0.000 2.709 200 V HA 0.640 4.761 4.120 0.000 0.000 0.308 200 V C -0.871 175.377 176.094 0.256 0.000 1.062 200 V CA -0.817 61.570 62.300 0.145 0.000 0.901 200 V CB 1.821 33.697 31.823 0.088 0.000 1.003 200 V HN 0.700 nan 8.190 nan 0.000 0.425 201 L N 4.088 125.428 121.223 0.195 0.000 2.362 201 L HA 0.696 5.036 4.340 0.000 0.000 0.271 201 L C -0.671 176.301 176.870 0.170 0.000 1.002 201 L CA -1.004 53.913 54.840 0.127 0.000 0.818 201 L CB 2.282 44.387 42.059 0.078 0.000 1.298 201 L HN 0.321 nan 8.230 nan 0.000 0.420 202 V N 2.895 122.833 119.914 0.040 0.000 2.407 202 V HA 0.206 4.326 4.120 0.000 0.000 0.278 202 V C 0.193 176.263 176.094 -0.040 0.000 1.037 202 V CA -0.679 61.626 62.300 0.010 0.000 0.900 202 V CB 1.756 33.548 31.823 -0.051 0.000 0.983 202 V HN 0.418 nan 8.190 nan 0.000 0.459 203 V N 5.499 125.378 119.914 -0.059 0.000 2.403 203 V HA 0.100 4.220 4.120 0.000 0.000 0.265 203 V C 1.199 177.262 176.094 -0.051 0.000 1.034 203 V CA 0.741 63.013 62.300 -0.046 0.000 1.036 203 V CB 0.843 32.636 31.823 -0.049 0.000 1.032 203 V HN 1.103 nan 8.190 nan 0.000 0.478 204 S N 1.581 117.261 115.700 -0.034 0.000 2.539 204 S HA 0.272 4.742 4.470 0.000 0.000 0.221 204 S C 0.060 174.652 174.600 -0.013 0.000 0.987 204 S CA -0.302 57.883 58.200 -0.026 0.000 0.929 204 S CB 0.255 63.440 63.200 -0.024 0.000 0.832 204 S HN 0.733 nan 8.310 nan 0.000 0.492 205 D N 0.475 120.866 120.400 -0.015 0.000 2.683 205 D HA 0.347 4.988 4.640 0.000 0.000 0.246 205 D C -2.195 174.090 176.300 -0.024 0.000 1.238 205 D CA -0.347 53.646 54.000 -0.012 0.000 0.759 205 D CB 1.493 42.294 40.800 0.002 0.000 1.349 205 D HN 0.012 nan 8.370 nan 0.000 0.426 206 N N 2.955 121.639 118.700 -0.027 0.000 2.549 206 N HA 0.190 4.930 4.740 0.000 0.000 0.281 206 N C -0.083 175.412 175.510 -0.024 0.000 1.084 206 N CA -0.343 52.683 53.050 -0.039 0.000 0.862 206 N CB 1.237 39.690 38.487 -0.056 0.000 1.333 206 N HN 0.277 nan 8.380 nan 0.000 0.523 207 L N 2.463 123.680 121.223 -0.009 0.000 2.551 207 L HA 0.178 4.518 4.340 0.000 0.000 0.228 207 L C 2.012 178.892 176.870 0.016 0.000 1.153 207 L CA 0.974 55.820 54.840 0.011 0.000 0.851 207 L CB -0.324 41.769 42.059 0.057 0.000 0.959 207 L HN 0.668 nan 8.230 nan 0.000 0.451 208 A N -1.707 121.109 122.820 -0.007 0.000 2.140 208 A HA 0.130 4.450 4.320 0.000 0.000 0.209 208 A C 1.331 178.904 177.584 -0.017 0.000 1.181 208 A CA 0.131 52.161 52.037 -0.012 0.000 0.824 208 A CB 0.208 19.186 19.000 -0.037 0.000 0.879 208 A HN 0.241 nan 8.150 nan 0.000 0.480 219 L N 2.191 123.426 121.223 0.020 0.000 2.005 219 L HA -0.029 4.311 4.340 0.000 0.000 0.207 219 L C 2.403 179.295 176.870 0.036 0.000 1.072 219 L CA 1.870 56.720 54.840 0.017 0.000 0.744 219 L CB 0.002 42.064 42.059 0.005 0.000 0.895 219 L HN 0.180 nan 8.230 nan 0.000 0.433 220 E N -0.116 120.105 120.200 0.035 0.000 2.160 220 E HA -0.313 4.037 4.350 0.000 0.000 0.195 220 E C 2.156 178.798 176.600 0.070 0.000 0.991 220 E CA 1.340 57.767 56.400 0.046 0.000 0.810 220 E CB 0.056 29.775 29.700 0.032 0.000 0.742 220 E HN 0.381 nan 8.360 nan 0.000 0.466 221 K N 0.058 120.499 120.400 0.068 0.000 2.062 221 K HA -0.116 4.204 4.320 0.000 0.000 0.205 221 K C 2.284 178.965 176.600 0.135 0.000 1.051 221 K CA 1.273 57.611 56.287 0.084 0.000 0.941 221 K CB -0.165 32.376 32.500 0.069 0.000 0.719 221 K HN -0.021 nan 8.250 nan 0.000 0.440 222 S N 0.216 115.997 115.700 0.136 0.000 2.359 222 S HA -0.119 4.351 4.470 0.000 0.000 0.224 222 S C 1.928 176.742 174.600 0.357 0.000 1.035 222 S CA 1.519 59.844 58.200 0.209 0.000 1.018 222 S CB -0.258 62.972 63.200 0.050 0.000 0.876 222 S HN 0.209 nan 8.310 nan 0.000 0.448 223 V N 2.308 122.373 119.914 0.252 0.000 2.343 223 V HA -0.162 3.958 4.120 0.000 0.000 0.247 223 V C 2.682 178.994 176.094 0.363 0.000 1.051 223 V CA 1.855 64.348 62.300 0.322 0.000 1.036 223 V CB -0.594 31.323 31.823 0.158 0.000 0.654 223 V HN 0.504 nan 8.190 nan 0.000 0.451 224 M N -0.361 119.364 119.600 0.209 0.000 2.117 224 M HA -0.142 4.338 4.480 0.000 0.000 0.262 224 M C 2.038 178.390 176.300 0.087 0.000 1.065 224 M CA 1.672 57.049 55.300 0.128 0.000 1.114 224 M CB -1.259 31.390 32.600 0.081 0.000 1.361 224 M HN 0.391 nan 8.290 nan 0.000 0.408 225 D N -0.070 120.404 120.400 0.122 0.000 2.097 225 D HA -0.090 4.550 4.640 0.000 0.000 0.195 225 D C 1.985 178.219 176.300 -0.110 0.000 0.989 225 D CA 1.702 55.727 54.000 0.041 0.000 0.827 225 D CB -0.579 40.299 40.800 0.130 0.000 0.966 225 D HN 0.438 nan 8.370 nan 0.000 0.456 226 G N 0.701 109.515 108.800 0.024 0.000 2.443 226 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 226 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 226 G C 1.697 176.300 174.900 -0.495 0.000 1.131 226 G CA 0.988 45.945 45.100 -0.239 0.000 0.775 226 G HN 0.381 nan 8.290 nan 0.000 0.547 227 A N 0.999 123.587 122.820 -0.387 0.000 1.930 227 A HA 0.034 4.354 4.320 0.000 0.000 0.217 227 A C 2.294 179.638 177.584 -0.400 0.000 1.175 227 A CA 1.810 53.536 52.037 -0.518 0.000 0.627 227 A CB -0.282 18.617 19.000 -0.170 0.000 0.815 227 A HN 0.381 nan 8.150 nan 0.000 0.443 228 K N -0.142 120.087 120.400 -0.285 0.000 2.057 228 K HA -0.026 4.295 4.320 0.000 0.000 0.207 228 K C 2.268 178.690 176.600 -0.297 0.000 1.049 228 K CA 1.103 57.259 56.287 -0.219 0.000 0.931 228 K CB -0.316 32.120 32.500 -0.106 0.000 0.714 228 K HN 0.422 nan 8.250 nan 0.000 0.440 229 A N 1.085 123.619 122.820 -0.477 0.000 1.930 229 A HA -0.103 4.217 4.320 0.000 0.000 0.217 229 A C 2.381 179.734 177.584 -0.386 0.000 1.175 229 A CA 1.262 52.935 52.037 -0.606 0.000 0.627 229 A CB -0.568 17.565 19.000 -1.445 0.000 0.815 229 A HN 0.064 nan 8.150 nan 0.000 0.443 230 V N 0.055 119.755 119.914 -0.357 0.000 2.358 230 V HA -0.228 3.892 4.120 0.000 0.000 0.246 230 V C 2.532 178.476 176.094 -0.249 0.000 1.047 230 V CA 1.861 64.033 62.300 -0.213 0.000 1.035 230 V CB -0.719 30.922 31.823 -0.304 0.000 0.658 230 V HN 0.569 nan 8.190 nan 0.000 0.452 231 L N -0.223 120.762 121.223 -0.396 0.000 2.131 231 L HA -0.179 4.161 4.340 0.000 0.000 0.210 231 L C 2.333 178.999 176.870 -0.341 0.000 1.092 231 L CA 1.361 55.851 54.840 -0.584 0.000 0.759 231 L CB -0.694 40.599 42.059 -1.276 0.000 0.903 231 L HN 0.359 nan 8.230 nan 0.000 0.435 232 D N -0.608 119.707 120.400 -0.143 0.000 2.097 232 D HA -0.142 4.498 4.640 0.000 0.000 0.197 232 D C 2.178 178.473 176.300 -0.009 0.000 0.984 232 D CA 1.681 55.711 54.000 0.049 0.000 0.826 232 D CB -0.224 40.576 40.800 0.001 0.000 0.973 232 D HN 0.242 nan 8.370 nan 0.000 0.460 233 T N 1.474 115.994 114.554 -0.057 0.000 2.684 233 T HA -0.098 4.252 4.350 0.000 0.000 0.267 233 T C 2.212 176.891 174.700 -0.035 0.000 1.036 233 T CA 0.518 62.595 62.100 -0.038 0.000 1.148 233 T CB -0.403 68.449 68.868 -0.027 0.000 0.863 233 T HN 0.115 nan 8.240 nan 0.000 0.436 234 L N 1.185 122.374 121.223 -0.058 0.000 2.187 234 L HA -0.100 4.240 4.340 0.000 0.000 0.213 234 L C 2.428 179.281 176.870 -0.029 0.000 1.100 234 L CA 1.495 56.302 54.840 -0.055 0.000 0.765 234 L CB -0.580 41.423 42.059 -0.093 0.000 0.904 234 L HN 0.474 nan 8.230 nan 0.000 0.437 235 T N -4.723 109.833 114.554 0.004 0.000 3.134 235 T HA 0.150 4.500 4.350 0.000 0.000 0.260 235 T C 0.802 175.520 174.700 0.030 0.000 1.027 235 T CA 0.015 62.140 62.100 0.041 0.000 0.913 235 T CB -0.053 68.895 68.868 0.134 0.000 1.046 235 T HN 0.251 nan 8.240 nan 0.000 0.553 236 S N 0.000 115.707 115.700 0.011 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.003 0.000 1.107 236 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517