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 1vz0_1_D DATA FIRST_RESID 23 DATA SEQUENCE VVRLPLASIR PNPRQPRKRF AEESLKELAD SIREKGLLQP LLVRPQGDGY DATA SEQUENCE ELVAGERRYR AALMAGLQEV PAVVKDLTDR EALELALVEN LQREDLSPVE DATA SEQUENCE EARGYQALLE MGLTQEEVAR RVGKARSTVA NALRLLQLPP EALEALERGE DATA SEQUENCE ITAGHARALL MLEPEDRLWG LKEILEKGLS VRQAEALRER LAM 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.093 176.094 -0.001 0.000 1.182 23 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 23 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 24 V N 5.481 125.394 119.914 -0.001 0.000 3.001 24 V HA 0.715 4.835 4.120 -0.000 0.000 0.314 24 V C -0.426 175.668 176.094 -0.001 0.000 1.099 24 V CA -0.798 61.501 62.300 -0.001 0.000 0.989 24 V CB 2.558 34.381 31.823 -0.001 0.000 1.040 24 V HN 0.870 nan 8.190 nan 0.000 0.434 25 R N 4.544 125.043 120.500 -0.000 0.000 2.312 25 R HA 0.651 4.990 4.340 -0.000 0.000 0.311 25 R C -1.248 175.052 176.300 -0.001 0.000 1.004 25 R CA -0.425 55.674 56.100 -0.000 0.000 0.902 25 R CB 1.169 31.470 30.300 0.000 0.000 1.073 25 R HN 0.563 nan 8.270 nan 0.000 0.457 26 L N 4.116 125.338 121.223 -0.001 0.000 2.362 26 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 26 L C -1.921 174.948 176.870 -0.002 0.000 1.002 26 L CA -2.284 52.554 54.840 -0.002 0.000 0.818 26 L CB 2.209 44.267 42.059 -0.002 0.000 1.298 26 L HN 0.427 nan 8.230 nan 0.000 0.420 27 P HA 0.075 nan 4.420 nan 0.000 0.276 27 P C 0.480 177.779 177.300 -0.002 0.000 1.230 27 P CA -0.562 62.537 63.100 -0.002 0.000 0.776 27 P CB 1.618 33.317 31.700 -0.001 0.000 0.888 28 L N 3.509 124.731 121.223 -0.002 0.000 2.131 28 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 28 L C 2.415 179.283 176.870 -0.003 0.000 1.092 28 L CA 2.031 56.869 54.840 -0.003 0.000 0.759 28 L CB -1.570 40.488 42.059 -0.002 0.000 0.903 28 L HN 0.559 nan 8.230 nan 0.000 0.435 29 A N -2.348 120.471 122.820 -0.002 0.000 2.121 29 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 29 A C 2.229 179.812 177.584 -0.003 0.000 1.154 29 A CA 1.524 53.560 52.037 -0.003 0.000 0.679 29 A CB -0.429 18.570 19.000 -0.002 0.000 0.795 29 A HN 0.427 nan 8.150 nan 0.000 0.458 30 S N -0.720 114.979 115.700 -0.003 0.000 2.556 30 S HA 0.345 4.815 4.470 -0.000 0.000 0.216 30 S C 0.242 174.840 174.600 -0.004 0.000 0.970 30 S CA -0.086 58.112 58.200 -0.003 0.000 0.912 30 S CB -0.155 63.044 63.200 -0.003 0.000 0.790 30 S HN 0.463 nan 8.310 nan 0.000 0.504 31 I N 3.615 124.182 120.570 -0.004 0.000 2.411 31 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 31 I C 0.198 176.312 176.117 -0.006 0.000 1.012 31 I CA -0.751 60.546 61.300 -0.005 0.000 1.119 31 I CB 1.220 39.217 38.000 -0.005 0.000 1.261 31 I HN 0.120 nan 8.210 nan 0.000 0.448 32 R N 6.807 127.303 120.500 -0.007 0.000 2.528 32 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 32 R C -2.487 173.808 176.300 -0.009 0.000 1.056 32 R CA -1.393 54.703 56.100 -0.008 0.000 1.117 32 R CB 0.033 30.328 30.300 -0.008 0.000 1.085 32 R HN 0.271 nan 8.270 nan 0.000 0.530 33 P HA -0.013 nan 4.420 nan 0.000 0.270 33 P C -1.008 176.283 177.300 -0.014 0.000 1.223 33 P CA -0.287 62.806 63.100 -0.012 0.000 0.785 33 P CB 0.419 32.112 31.700 -0.012 0.000 0.923 34 N N 2.167 120.857 118.700 -0.016 0.000 2.431 34 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 34 N C -1.022 174.474 175.510 -0.024 0.000 1.184 34 N CA -1.252 51.787 53.050 -0.019 0.000 0.943 34 N CB 0.560 39.035 38.487 -0.020 0.000 1.080 34 N HN 0.269 nan 8.380 nan 0.000 0.477 35 P HA -0.075 nan 4.420 nan 0.000 0.229 35 P C -0.537 176.738 177.300 -0.042 0.000 1.160 35 P CA 0.734 63.816 63.100 -0.030 0.000 0.777 35 P CB 0.278 31.963 31.700 -0.026 0.000 0.814 36 R N 1.273 121.747 120.500 -0.044 0.000 2.242 36 R HA 0.230 4.570 4.340 -0.000 0.000 0.334 36 R C 0.334 176.590 176.300 -0.073 0.000 1.071 36 R CA 0.062 56.125 56.100 -0.061 0.000 0.922 36 R CB 0.244 30.513 30.300 -0.052 0.000 1.023 36 R HN 0.085 nan 8.270 nan 0.000 0.458 37 Q N 3.898 123.638 119.800 -0.100 0.000 2.943 37 Q HA 0.140 4.480 4.340 -0.000 0.000 0.327 37 Q C -1.854 174.033 176.000 -0.189 0.000 0.937 37 Q CA -1.689 54.049 55.803 -0.107 0.000 0.914 37 Q CB 1.458 30.149 28.738 -0.078 0.000 1.339 37 Q HN 0.456 nan 8.270 nan 0.000 0.417 38 P HA -0.251 nan 4.420 nan 0.000 0.216 38 P C 1.274 178.223 177.300 -0.585 0.000 1.153 38 P CA 1.242 64.007 63.100 -0.558 0.000 0.858 38 P CB 0.428 31.884 31.700 -0.406 0.000 0.789 39 R N 1.047 121.440 120.500 -0.179 0.000 2.096 39 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 39 R C 2.339 178.632 176.300 -0.012 0.000 1.139 39 R CA 2.018 58.124 56.100 0.011 0.000 0.952 39 R CB -0.720 29.602 30.300 0.036 0.000 0.854 39 R HN 0.105 nan 8.270 nan 0.000 0.436 40 K N -0.651 119.709 120.400 -0.066 0.000 2.097 40 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 40 K C 2.329 178.895 176.600 -0.058 0.000 1.050 40 K CA 1.416 57.678 56.287 -0.042 0.000 0.938 40 K CB -0.119 32.354 32.500 -0.045 0.000 0.718 40 K HN 0.017 nan 8.250 nan 0.000 0.442 41 R N 0.491 120.894 120.500 -0.160 0.000 2.081 41 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 41 R C 1.909 178.182 176.300 -0.045 0.000 1.131 41 R CA 1.510 57.511 56.100 -0.164 0.000 0.960 41 R CB -0.384 29.730 30.300 -0.310 0.000 0.856 41 R HN 0.197 nan 8.270 nan 0.000 0.436 42 F N -0.575 119.374 119.950 -0.001 0.000 2.186 42 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 42 F C 2.374 178.174 175.800 -0.000 0.000 1.090 42 F CA 0.373 58.373 58.000 -0.001 0.000 1.307 42 F CB -0.201 38.799 39.000 -0.001 0.000 1.019 42 F HN 0.166 nan 8.300 nan 0.000 0.489 43 A N 0.389 123.318 122.820 0.181 0.000 1.898 43 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 43 A C 1.990 179.618 177.584 0.073 0.000 1.181 43 A CA 1.629 53.728 52.037 0.104 0.000 0.620 43 A CB -0.627 18.414 19.000 0.069 0.000 0.819 43 A HN 0.409 nan 8.150 nan 0.000 0.442 44 E N -0.132 120.103 120.200 0.058 0.000 2.106 44 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 44 E C 1.956 178.585 176.600 0.047 0.000 0.984 44 E CA 1.219 57.642 56.400 0.037 0.000 0.806 44 E CB -0.202 29.508 29.700 0.017 0.000 0.750 44 E HN 0.735 nan 8.360 nan 0.000 0.458 45 E N 0.885 121.131 120.200 0.077 0.000 2.031 45 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 45 E C 2.361 178.997 176.600 0.060 0.000 0.994 45 E CA 1.564 58.011 56.400 0.079 0.000 0.800 45 E CB -0.088 29.694 29.700 0.136 0.000 0.752 45 E HN 0.196 nan 8.360 nan 0.000 0.447 46 S N 1.562 117.302 115.700 0.067 0.000 2.383 46 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 46 S C 2.070 176.687 174.600 0.028 0.000 1.026 46 S CA 0.533 58.756 58.200 0.038 0.000 0.981 46 S CB -0.309 62.911 63.200 0.034 0.000 0.818 46 S HN 0.198 nan 8.310 nan 0.000 0.472 47 L N 1.577 122.820 121.223 0.033 0.000 2.056 47 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 47 L C 2.492 179.370 176.870 0.012 0.000 1.078 47 L CA 2.035 56.888 54.840 0.022 0.000 0.749 47 L CB -0.861 41.212 42.059 0.023 0.000 0.901 47 L HN 0.354 nan 8.230 nan 0.000 0.433 48 K N 0.577 120.986 120.400 0.016 0.000 2.097 48 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 48 K C 1.782 178.387 176.600 0.007 0.000 1.050 48 K CA 1.480 57.772 56.287 0.009 0.000 0.938 48 K CB 0.033 32.541 32.500 0.013 0.000 0.718 48 K HN 0.513 nan 8.250 nan 0.000 0.442 49 E N 0.928 121.135 120.200 0.012 0.000 2.072 49 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 49 E C 2.121 178.724 176.600 0.004 0.000 0.985 49 E CA 0.660 57.065 56.400 0.008 0.000 0.801 49 E CB -0.067 29.639 29.700 0.010 0.000 0.750 49 E HN 0.214 nan 8.360 nan 0.000 0.452 50 L N 0.696 121.922 121.223 0.005 0.000 2.046 50 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 50 L C 2.431 179.300 176.870 -0.002 0.000 1.077 50 L CA 1.230 56.071 54.840 0.002 0.000 0.747 50 L CB -0.376 41.687 42.059 0.006 0.000 0.896 50 L HN 0.152 nan 8.230 nan 0.000 0.432 51 A N -0.127 122.690 122.820 -0.005 0.000 1.883 51 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 51 A C 1.804 179.382 177.584 -0.010 0.000 1.186 51 A CA 2.055 54.084 52.037 -0.012 0.000 0.624 51 A CB -0.658 18.332 19.000 -0.016 0.000 0.822 51 A HN 0.461 nan 8.150 nan 0.000 0.444 52 D N -0.566 119.831 120.400 -0.006 0.000 2.123 52 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 52 D C 2.213 178.510 176.300 -0.005 0.000 0.992 52 D CA 1.599 55.596 54.000 -0.005 0.000 0.833 52 D CB -0.437 40.361 40.800 -0.002 0.000 0.954 52 D HN 0.417 nan 8.370 nan 0.000 0.455 53 S N -0.409 115.289 115.700 -0.004 0.000 2.383 53 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 53 S C 2.062 176.659 174.600 -0.004 0.000 1.026 53 S CA 0.458 58.656 58.200 -0.003 0.000 0.981 53 S CB -0.152 63.047 63.200 -0.002 0.000 0.818 53 S HN 0.172 nan 8.310 nan 0.000 0.472 54 I N 1.010 121.576 120.570 -0.006 0.000 2.286 54 I HA -0.075 4.094 4.170 -0.000 0.000 0.245 54 I C 2.682 178.794 176.117 -0.008 0.000 1.104 54 I CA 1.138 62.434 61.300 -0.007 0.000 1.397 54 I CB -0.347 37.648 38.000 -0.009 0.000 1.072 54 I HN 0.285 nan 8.210 nan 0.000 0.417 55 R N 0.987 121.481 120.500 -0.010 0.000 2.200 55 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 55 R C 1.510 177.805 176.300 -0.007 0.000 1.127 55 R CA 1.332 57.426 56.100 -0.010 0.000 0.989 55 R CB 0.104 30.397 30.300 -0.011 0.000 0.869 55 R HN 0.311 nan 8.270 nan 0.000 0.459 56 E N -0.638 119.558 120.200 -0.006 0.000 2.490 56 E HA 0.041 4.391 4.350 -0.000 0.000 0.209 56 E C 0.572 177.170 176.600 -0.004 0.000 0.971 56 E CA 0.439 56.836 56.400 -0.005 0.000 0.988 56 E CB 0.984 30.681 29.700 -0.004 0.000 1.029 56 E HN 0.378 nan 8.360 nan 0.000 0.496 57 K N -0.621 119.776 120.400 -0.004 0.000 2.562 57 K HA 0.311 4.631 4.320 -0.000 0.000 0.218 57 K C 0.679 177.277 176.600 -0.003 0.000 1.374 57 K CA 0.374 56.659 56.287 -0.003 0.000 0.996 57 K CB 2.150 34.649 32.500 -0.003 0.000 1.127 57 K HN 0.110 nan 8.250 nan 0.000 0.603 58 G N 1.811 110.609 108.800 -0.004 0.000 2.660 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 58 G C -1.049 173.849 174.900 -0.002 0.000 1.345 58 G CA -0.903 44.194 45.100 -0.004 0.000 0.877 58 G HN 0.027 nan 8.290 nan 0.000 0.549 59 L N 0.772 121.994 121.223 -0.001 0.000 2.292 59 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 59 L C 1.863 178.734 176.870 0.001 0.000 1.065 59 L CA -0.465 54.376 54.840 0.003 0.000 0.806 59 L CB 1.442 43.505 42.059 0.007 0.000 1.175 59 L HN 0.663 nan 8.230 nan 0.000 0.431 60 L N 2.393 123.617 121.223 0.002 0.000 2.068 60 L HA 0.006 4.346 4.340 -0.000 0.000 0.204 60 L C 0.801 177.672 176.870 0.001 0.000 1.076 60 L CA 0.954 55.794 54.840 0.001 0.000 0.753 60 L CB 0.297 42.356 42.059 0.001 0.000 0.910 60 L HN 0.614 nan 8.230 nan 0.000 0.439 61 Q N 0.591 120.393 119.800 0.003 0.000 2.241 61 Q HA 0.386 4.726 4.340 -0.000 0.000 0.254 61 Q C -2.409 173.593 176.000 0.003 0.000 0.917 61 Q CA -2.290 53.515 55.803 0.003 0.000 0.919 61 Q CB 1.493 30.234 28.738 0.005 0.000 1.237 61 Q HN 0.066 nan 8.270 nan 0.000 0.434 62 P HA 0.114 nan 4.420 nan 0.000 0.274 62 P C -0.865 176.432 177.300 -0.006 0.000 1.237 62 P CA -0.189 62.906 63.100 -0.008 0.000 0.793 62 P CB 0.610 32.300 31.700 -0.017 0.000 0.977 63 L N 1.191 122.408 121.223 -0.010 0.000 2.439 63 L HA 0.452 4.792 4.340 -0.000 0.000 0.259 63 L C 0.340 177.188 176.870 -0.035 0.000 1.129 63 L CA -0.757 54.078 54.840 -0.009 0.000 0.803 63 L CB 0.386 42.449 42.059 0.006 0.000 1.161 63 L HN 0.245 nan 8.230 nan 0.000 0.462 64 L N 2.800 123.999 121.223 -0.040 0.000 2.319 64 L HA 0.603 4.942 4.340 -0.000 0.000 0.281 64 L C -0.585 176.251 176.870 -0.057 0.000 1.005 64 L CA -0.532 54.282 54.840 -0.044 0.000 0.828 64 L CB 1.512 43.555 42.059 -0.028 0.000 1.227 64 L HN 0.476 nan 8.230 nan 0.000 0.415 65 V N 2.518 122.394 119.914 -0.063 0.000 3.155 65 V HA 0.771 4.891 4.120 -0.000 0.000 0.313 65 V C -0.973 175.132 176.094 0.020 0.000 1.162 65 V CA -0.946 61.330 62.300 -0.041 0.000 1.048 65 V CB 2.111 33.886 31.823 -0.080 0.000 1.092 65 V HN 0.935 nan 8.190 nan 0.000 0.447 66 R N 0.077 120.630 120.500 0.088 0.000 2.725 66 R HA 0.734 5.074 4.340 -0.000 0.000 0.277 66 R C -3.231 173.188 176.300 0.198 0.000 0.987 66 R CA -1.936 54.233 56.100 0.116 0.000 0.901 66 R CB 1.717 32.049 30.300 0.053 0.000 1.207 66 R HN 0.478 nan 8.270 nan 0.000 0.463 67 P HA -0.051 nan 4.420 nan 0.000 0.262 67 P C -1.152 176.129 177.300 -0.032 0.000 1.182 67 P CA 0.151 63.272 63.100 0.035 0.000 0.761 67 P CB 0.613 32.319 31.700 0.011 0.000 0.795 68 Q N 2.924 122.652 119.800 -0.121 0.000 3.255 68 Q HA 0.437 4.777 4.340 -0.000 0.000 0.231 68 Q C 0.849 176.784 176.000 -0.109 0.000 0.935 68 Q CA 0.210 55.966 55.803 -0.078 0.000 0.714 68 Q CB 0.003 28.720 28.738 -0.035 0.000 1.345 68 Q HN 0.615 nan 8.270 nan 0.000 0.463 69 G N 2.580 111.323 108.800 -0.096 0.000 2.704 69 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.344 69 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.344 69 G C 0.035 174.864 174.900 -0.118 0.000 1.200 69 G CA 0.538 45.586 45.100 -0.087 0.000 0.962 69 G HN 0.619 nan 8.290 nan 0.000 0.552 70 D N 3.488 123.833 120.400 -0.092 0.000 2.934 70 D HA 0.465 5.105 4.640 -0.000 0.000 0.237 70 D C 1.033 177.261 176.300 -0.119 0.000 1.158 70 D CA 1.538 55.484 54.000 -0.091 0.000 0.971 70 D CB -0.275 40.495 40.800 -0.049 0.000 1.123 70 D HN 1.087 nan 8.370 nan 0.000 0.467 71 G N 0.052 108.707 108.800 -0.241 0.000 2.286 71 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.118 71 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.118 71 G C -1.592 172.942 174.900 -0.610 0.000 1.267 71 G CA -0.879 44.026 45.100 -0.325 0.000 1.171 71 G HN 0.220 nan 8.290 nan 0.000 0.465 72 Y N 0.257 120.557 120.300 -0.001 0.000 2.597 72 Y HA 0.725 5.275 4.550 -0.000 0.000 0.340 72 Y C -0.292 175.589 175.900 -0.032 0.000 1.097 72 Y CA -0.691 57.400 58.100 -0.014 0.000 1.037 72 Y CB 2.473 40.926 38.460 -0.011 0.000 1.305 72 Y HN 0.661 nan 8.280 nan 0.000 0.463 73 E N 2.146 122.420 120.200 0.124 0.000 2.224 73 E HA 0.356 4.705 4.350 -0.000 0.000 0.265 73 E C -1.419 175.155 176.600 -0.043 0.000 0.878 73 E CA -0.721 55.686 56.400 0.011 0.000 0.759 73 E CB 1.499 31.198 29.700 -0.001 0.000 1.164 73 E HN 0.673 nan 8.360 nan 0.000 0.414 74 L N 5.112 126.236 121.223 -0.164 0.000 2.540 74 L HA 0.001 4.341 4.340 -0.000 0.000 0.276 74 L C 0.300 177.091 176.870 -0.131 0.000 1.212 74 L CA 0.282 54.984 54.840 -0.229 0.000 0.893 74 L CB 1.008 42.770 42.059 -0.495 0.000 1.138 74 L HN 0.655 nan 8.230 nan 0.000 0.491 75 V N 4.155 124.014 119.914 -0.090 0.000 3.307 75 V HA 0.325 4.445 4.120 -0.000 0.000 0.244 75 V C 0.378 176.446 176.094 -0.044 0.000 1.196 75 V CA 0.721 62.990 62.300 -0.052 0.000 1.132 75 V CB 0.834 32.640 31.823 -0.029 0.000 0.875 75 V HN 0.836 nan 8.190 nan 0.000 0.468 76 A N -1.043 121.749 122.820 -0.048 0.000 2.566 76 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 76 A C 0.330 177.902 177.584 -0.019 0.000 1.059 76 A CA 0.181 52.202 52.037 -0.027 0.000 0.691 76 A CB 1.282 20.274 19.000 -0.014 0.000 1.282 76 A HN 1.260 nan 8.150 nan 0.000 0.401 77 G N 1.196 109.997 108.800 0.002 0.000 2.288 77 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.205 77 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.205 77 G C 0.366 175.306 174.900 0.067 0.000 1.071 77 G CA 0.752 45.869 45.100 0.029 0.000 0.788 77 G HN 1.118 nan 8.290 nan 0.000 0.491 78 E N 0.027 120.262 120.200 0.059 0.000 2.058 78 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 78 E C 2.551 179.247 176.600 0.159 0.000 0.997 78 E CA 1.889 58.358 56.400 0.115 0.000 0.801 78 E CB -0.115 29.630 29.700 0.075 0.000 0.746 78 E HN 0.682 nan 8.360 nan 0.000 0.450 79 R N -0.477 120.080 120.500 0.094 0.000 2.081 79 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 79 R C 2.544 178.886 176.300 0.069 0.000 1.131 79 R CA 1.543 57.686 56.100 0.072 0.000 0.960 79 R CB -0.155 30.173 30.300 0.047 0.000 0.856 79 R HN 0.080 nan 8.270 nan 0.000 0.436 80 R N -0.708 119.837 120.500 0.075 0.000 2.081 80 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 80 R C 2.166 178.518 176.300 0.088 0.000 1.131 80 R CA 1.797 57.935 56.100 0.064 0.000 0.960 80 R CB -0.496 29.839 30.300 0.059 0.000 0.856 80 R HN 0.277 nan 8.270 nan 0.000 0.436 81 Y N 1.589 121.889 120.300 -0.000 0.000 2.097 81 Y HA -0.236 4.313 4.550 -0.000 0.000 0.282 81 Y C 2.030 177.932 175.900 0.004 0.000 1.152 81 Y CA 1.600 59.700 58.100 0.001 0.000 1.136 81 Y CB -0.077 38.385 38.460 0.003 0.000 0.975 81 Y HN -0.119 nan 8.280 nan 0.000 0.498 82 R N -0.099 120.349 120.500 -0.087 0.000 2.148 82 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 82 R C 2.427 178.648 176.300 -0.132 0.000 1.103 82 R CA 0.856 56.844 56.100 -0.186 0.000 0.983 82 R CB -0.488 29.796 30.300 -0.026 0.000 0.874 82 R HN 0.456 nan 8.270 nan 0.000 0.451 83 A N 1.343 124.124 122.820 -0.065 0.000 1.929 83 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 83 A C 2.361 179.906 177.584 -0.065 0.000 1.176 83 A CA 1.319 53.328 52.037 -0.045 0.000 0.628 83 A CB -0.389 18.602 19.000 -0.014 0.000 0.816 83 A HN 0.339 nan 8.150 nan 0.000 0.444 84 A N -0.077 122.694 122.820 -0.081 0.000 1.933 84 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 84 A C 2.158 179.674 177.584 -0.113 0.000 1.175 84 A CA 1.449 53.439 52.037 -0.079 0.000 0.628 84 A CB -0.560 18.403 19.000 -0.061 0.000 0.814 84 A HN 0.469 nan 8.150 nan 0.000 0.444 85 L N -1.376 119.730 121.223 -0.195 0.000 1.994 85 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 85 L C 2.908 179.713 176.870 -0.108 0.000 1.071 85 L CA 1.653 56.382 54.840 -0.185 0.000 0.745 85 L CB -0.488 41.404 42.059 -0.278 0.000 0.892 85 L HN 0.403 nan 8.230 nan 0.000 0.431 86 M N -0.608 118.935 119.600 -0.095 0.000 2.144 86 M HA -0.229 4.250 4.480 -0.000 0.000 0.260 86 M C 2.309 178.583 176.300 -0.043 0.000 1.067 86 M CA 1.919 57.184 55.300 -0.058 0.000 1.095 86 M CB -0.426 32.147 32.600 -0.045 0.000 1.365 86 M HN 0.349 nan 8.290 nan 0.000 0.406 87 A N -0.429 122.365 122.820 -0.044 0.000 2.172 87 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 87 A C 1.665 179.232 177.584 -0.029 0.000 1.154 87 A CA 1.172 53.190 52.037 -0.031 0.000 0.701 87 A CB -0.955 18.028 19.000 -0.028 0.000 0.789 87 A HN 0.699 nan 8.150 nan 0.000 0.465 88 G N -1.335 107.442 108.800 -0.037 0.000 2.147 88 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 88 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 88 G C 0.075 174.960 174.900 -0.025 0.000 1.005 88 G CA 0.265 45.347 45.100 -0.030 0.000 0.713 88 G HN 0.459 nan 8.290 nan 0.000 0.515 89 L N -0.243 120.963 121.223 -0.028 0.000 2.461 89 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 89 L C 1.686 178.548 176.870 -0.014 0.000 1.197 89 L CA -0.343 54.486 54.840 -0.019 0.000 0.836 89 L CB 0.647 42.695 42.059 -0.018 0.000 1.105 89 L HN 0.103 nan 8.230 nan 0.000 0.477 90 Q N 1.120 120.917 119.800 -0.004 0.000 2.349 90 Q HA 0.187 4.527 4.340 -0.000 0.000 0.209 90 Q C -0.191 175.816 176.000 0.011 0.000 0.920 90 Q CA 0.802 56.607 55.803 0.004 0.000 0.901 90 Q CB 0.714 29.456 28.738 0.005 0.000 1.021 90 Q HN 0.650 nan 8.270 nan 0.000 0.519 91 E N 0.070 120.276 120.200 0.008 0.000 2.340 91 E HA 0.520 4.870 4.350 -0.000 0.000 0.273 91 E C -1.188 175.415 176.600 0.006 0.000 0.891 91 E CA -0.729 55.678 56.400 0.012 0.000 0.757 91 E CB 3.047 32.753 29.700 0.011 0.000 1.231 91 E HN -0.069 nan 8.360 nan 0.000 0.439 92 V N -1.093 118.824 119.914 0.006 0.000 3.049 92 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 92 V C -2.592 173.493 176.094 -0.014 0.000 1.148 92 V CA -1.966 60.335 62.300 0.002 0.000 0.990 92 V CB 1.413 33.248 31.823 0.019 0.000 1.039 92 V HN 0.603 nan 8.190 nan 0.000 0.430 93 P HA 0.751 nan 4.420 nan 0.000 0.275 93 P C -0.479 176.795 177.300 -0.043 0.000 1.228 93 P CA 0.077 63.160 63.100 -0.028 0.000 0.786 93 P CB 1.608 33.297 31.700 -0.018 0.000 0.927 94 A N 1.614 124.391 122.820 -0.071 0.000 2.599 94 A HA 0.615 4.935 4.320 -0.000 0.000 0.290 94 A C -1.588 175.936 177.584 -0.100 0.000 1.101 94 A CA -0.583 51.396 52.037 -0.097 0.000 0.674 94 A CB 1.433 20.336 19.000 -0.163 0.000 1.277 94 A HN 0.287 nan 8.150 nan 0.000 0.419 95 V N 0.961 120.817 119.914 -0.097 0.000 2.443 95 V HA 0.466 4.586 4.120 -0.000 0.000 0.293 95 V C -0.558 175.488 176.094 -0.081 0.000 1.021 95 V CA -0.539 61.717 62.300 -0.072 0.000 0.848 95 V CB 1.437 33.235 31.823 -0.041 0.000 0.998 95 V HN 0.715 nan 8.190 nan 0.000 0.424 96 V N 5.800 125.672 119.914 -0.070 0.000 2.465 96 V HA 0.545 4.665 4.120 -0.000 0.000 0.279 96 V C 0.063 176.171 176.094 0.024 0.000 1.045 96 V CA -0.543 61.746 62.300 -0.018 0.000 0.938 96 V CB 1.313 33.165 31.823 0.048 0.000 0.986 96 V HN 0.804 nan 8.190 nan 0.000 0.467 97 K N 2.493 122.914 120.400 0.036 0.000 2.501 97 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 97 K C -1.693 174.930 176.600 0.037 0.000 0.934 97 K CA -0.948 55.357 56.287 0.030 0.000 0.797 97 K CB 2.498 35.006 32.500 0.013 0.000 1.270 97 K HN 0.524 nan 8.250 nan 0.000 0.431 98 D N 3.221 123.640 120.400 0.031 0.000 2.344 98 D HA 0.210 4.850 4.640 -0.000 0.000 0.253 98 D C -0.420 175.890 176.300 0.017 0.000 1.255 98 D CA 0.264 54.279 54.000 0.026 0.000 0.894 98 D CB 0.304 41.116 40.800 0.020 0.000 1.067 98 D HN 0.222 nan 8.370 nan 0.000 0.492 99 L N 1.799 123.032 121.223 0.016 0.000 2.386 99 L HA 0.378 4.718 4.340 -0.000 0.000 0.271 99 L C 0.948 177.822 176.870 0.008 0.000 0.993 99 L CA -0.966 53.880 54.840 0.010 0.000 0.819 99 L CB 2.004 44.068 42.059 0.009 0.000 1.294 99 L HN 0.246 nan 8.230 nan 0.000 0.414 100 T N -3.124 111.433 114.554 0.005 0.000 2.788 100 T HA 0.097 4.447 4.350 -0.000 0.000 0.287 100 T C 0.671 175.373 174.700 0.003 0.000 1.007 100 T CA -0.627 61.475 62.100 0.004 0.000 1.005 100 T CB 1.031 69.901 68.868 0.003 0.000 1.012 100 T HN 0.506 nan 8.240 nan 0.000 0.530 101 D N 0.406 120.807 120.400 0.002 0.000 2.133 101 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 101 D C 2.286 178.587 176.300 0.002 0.000 0.997 101 D CA 1.367 55.368 54.000 0.001 0.000 0.840 101 D CB -0.170 40.630 40.800 0.001 0.000 0.947 101 D HN 0.583 nan 8.370 nan 0.000 0.452 102 R N 0.523 121.025 120.500 0.003 0.000 2.075 102 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 102 R C 2.211 178.514 176.300 0.005 0.000 1.126 102 R CA 0.971 57.073 56.100 0.005 0.000 0.963 102 R CB -0.164 30.139 30.300 0.005 0.000 0.858 102 R HN 0.357 nan 8.270 nan 0.000 0.435 103 E N 0.708 120.911 120.200 0.005 0.000 2.106 103 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 103 E C 2.071 178.674 176.600 0.004 0.000 0.984 103 E CA 1.039 57.442 56.400 0.005 0.000 0.806 103 E CB -0.091 29.611 29.700 0.005 0.000 0.750 103 E HN 0.357 nan 8.360 nan 0.000 0.458 104 A N 1.613 124.434 122.820 0.003 0.000 1.898 104 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 104 A C 2.174 179.758 177.584 0.001 0.000 1.181 104 A CA 0.839 52.876 52.037 -0.000 0.000 0.620 104 A CB -0.571 18.427 19.000 -0.003 0.000 0.819 104 A HN 0.209 nan 8.150 nan 0.000 0.442 105 L N -0.672 120.552 121.223 0.003 0.000 2.027 105 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 105 L C 2.649 179.525 176.870 0.010 0.000 1.074 105 L CA 2.221 57.065 54.840 0.005 0.000 0.745 105 L CB -0.416 41.647 42.059 0.007 0.000 0.898 105 L HN 0.679 nan 8.230 nan 0.000 0.433 106 E N 0.059 120.265 120.200 0.011 0.000 2.097 106 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 106 E C 2.328 178.938 176.600 0.016 0.000 1.000 106 E CA 1.434 57.843 56.400 0.016 0.000 0.804 106 E CB -0.113 29.595 29.700 0.013 0.000 0.740 106 E HN 0.514 nan 8.360 nan 0.000 0.454 107 L N 0.202 121.432 121.223 0.011 0.000 2.046 107 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 107 L C 2.680 179.556 176.870 0.010 0.000 1.077 107 L CA 1.011 55.857 54.840 0.009 0.000 0.747 107 L CB -0.481 41.580 42.059 0.003 0.000 0.896 107 L HN 0.257 nan 8.230 nan 0.000 0.432 108 A N 0.104 122.928 122.820 0.007 0.000 1.908 108 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 108 A C 2.225 179.816 177.584 0.012 0.000 1.181 108 A CA 1.504 53.545 52.037 0.006 0.000 0.627 108 A CB -0.670 18.331 19.000 0.002 0.000 0.818 108 A HN 0.365 nan 8.150 nan 0.000 0.445 109 L N -0.755 120.479 121.223 0.018 0.000 2.056 109 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 109 L C 2.526 179.418 176.870 0.038 0.000 1.078 109 L CA 1.017 55.873 54.840 0.027 0.000 0.749 109 L CB -0.542 41.539 42.059 0.037 0.000 0.901 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 V N 0.710 120.647 119.914 0.039 0.000 2.358 110 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 110 V C 2.504 178.619 176.094 0.036 0.000 1.047 110 V CA 2.116 64.444 62.300 0.046 0.000 1.035 110 V CB -0.680 31.165 31.823 0.036 0.000 0.658 110 V HN 0.647 nan 8.190 nan 0.000 0.452 111 E N 0.313 120.526 120.200 0.023 0.000 2.150 111 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 111 E C 2.065 178.675 176.600 0.017 0.000 0.985 111 E CA 1.537 57.948 56.400 0.018 0.000 0.814 111 E CB -0.464 29.242 29.700 0.011 0.000 0.752 111 E HN 0.590 nan 8.360 nan 0.000 0.466 112 N N 1.031 119.741 118.700 0.016 0.000 2.142 112 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 112 N C 1.829 177.344 175.510 0.007 0.000 1.023 112 N CA 0.909 53.964 53.050 0.009 0.000 0.852 112 N CB -0.040 38.450 38.487 0.004 0.000 0.998 112 N HN 0.273 nan 8.380 nan 0.000 0.424 113 L N 0.745 121.979 121.223 0.019 0.000 2.549 113 L HA -0.078 4.262 4.340 -0.000 0.000 0.229 113 L C 2.281 179.174 176.870 0.037 0.000 1.158 113 L CA 0.576 55.431 54.840 0.026 0.000 0.842 113 L CB -0.126 41.986 42.059 0.089 0.000 0.952 113 L HN 0.293 nan 8.230 nan 0.000 0.452 114 Q N 0.177 119.995 119.800 0.030 0.000 2.384 114 Q HA 0.058 4.398 4.340 -0.000 0.000 0.207 114 Q C 0.612 176.623 176.000 0.017 0.000 0.904 114 Q CA -0.181 55.639 55.803 0.028 0.000 0.933 114 Q CB 0.542 29.295 28.738 0.025 0.000 1.077 114 Q HN 0.386 nan 8.270 nan 0.000 0.522 115 R N 0.940 121.447 120.500 0.011 0.000 2.694 115 R HA 0.029 4.369 4.340 -0.000 0.000 0.268 115 R C 0.551 176.854 176.300 0.004 0.000 1.061 115 R CA -0.105 55.999 56.100 0.007 0.000 1.133 115 R CB 0.406 30.710 30.300 0.006 0.000 1.020 115 R HN 0.165 nan 8.270 nan 0.000 0.475 116 E N 1.212 121.414 120.200 0.003 0.000 2.511 116 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 116 E C 0.201 176.801 176.600 -0.001 0.000 1.066 116 E CA 0.658 57.058 56.400 0.001 0.000 0.871 116 E CB 0.135 29.835 29.700 -0.001 0.000 0.863 116 E HN 0.463 nan 8.360 nan 0.000 0.520 117 D N 0.026 120.426 120.400 -0.000 0.000 2.289 117 D HA 0.020 4.660 4.640 -0.000 0.000 0.207 117 D C 0.651 176.947 176.300 -0.007 0.000 0.966 117 D CA 0.086 54.086 54.000 -0.000 0.000 0.868 117 D CB 0.249 41.051 40.800 0.003 0.000 0.943 117 D HN 0.140 nan 8.370 nan 0.000 0.514 118 L N 1.861 123.076 121.223 -0.014 0.000 2.584 118 L HA -0.020 4.320 4.340 -0.000 0.000 0.272 118 L C 0.841 177.693 176.870 -0.030 0.000 1.195 118 L CA 0.027 54.850 54.840 -0.029 0.000 0.920 118 L CB 0.308 42.344 42.059 -0.039 0.000 1.173 118 L HN 0.023 nan 8.230 nan 0.000 0.489 119 S N 5.027 120.706 115.700 -0.035 0.000 2.646 119 S HA 0.398 4.868 4.470 -0.000 0.000 0.276 119 S C -1.493 173.078 174.600 -0.048 0.000 1.222 119 S CA -1.313 56.869 58.200 -0.030 0.000 1.014 119 S CB 1.446 64.632 63.200 -0.023 0.000 0.991 119 S HN 0.494 nan 8.310 nan 0.000 0.533 120 P HA -0.045 nan 4.420 nan 0.000 0.222 120 P C 1.358 178.616 177.300 -0.071 0.000 1.147 120 P CA 0.526 63.596 63.100 -0.051 0.000 0.790 120 P CB -0.136 31.552 31.700 -0.021 0.000 0.780 121 V N 0.948 120.829 119.914 -0.054 0.000 2.407 121 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 121 V C 2.524 178.569 176.094 -0.081 0.000 1.041 121 V CA 1.716 63.984 62.300 -0.054 0.000 1.040 121 V CB -1.149 30.655 31.823 -0.031 0.000 0.671 121 V HN 0.135 nan 8.190 nan 0.000 0.455 122 E N 0.009 120.160 120.200 -0.083 0.000 2.150 122 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 122 E C 2.185 178.681 176.600 -0.173 0.000 0.985 122 E CA 1.187 57.530 56.400 -0.095 0.000 0.814 122 E CB -0.087 29.572 29.700 -0.069 0.000 0.752 122 E HN 0.690 nan 8.360 nan 0.000 0.466 123 E N 1.003 121.063 120.200 -0.233 0.000 2.058 123 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 123 E C 2.091 178.277 176.600 -0.690 0.000 0.997 123 E CA 1.117 57.235 56.400 -0.470 0.000 0.801 123 E CB -0.069 29.395 29.700 -0.394 0.000 0.746 123 E HN 0.218 nan 8.360 nan 0.000 0.450 124 A N 1.361 123.960 122.820 -0.368 0.000 1.877 124 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 124 A C 2.182 179.693 177.584 -0.122 0.000 1.186 124 A CA 1.657 53.571 52.037 -0.205 0.000 0.620 124 A CB -0.544 18.413 19.000 -0.071 0.000 0.822 124 A HN 0.212 nan 8.150 nan 0.000 0.443 125 R N -0.880 119.556 120.500 -0.106 0.000 2.120 125 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 125 R C 2.347 178.624 176.300 -0.039 0.000 1.123 125 R CA 1.059 57.129 56.100 -0.050 0.000 0.975 125 R CB -0.580 29.694 30.300 -0.043 0.000 0.866 125 R HN 0.550 nan 8.270 nan 0.000 0.446 126 G N 0.179 108.920 108.800 -0.098 0.000 2.414 126 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 126 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 126 G C 1.223 176.185 174.900 0.103 0.000 1.188 126 G CA 0.471 45.551 45.100 -0.034 0.000 0.783 126 G HN 0.344 nan 8.290 nan 0.000 0.537 127 Y N 0.408 120.711 120.300 0.004 0.000 2.165 127 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 127 Y C 3.138 179.040 175.900 0.004 0.000 1.155 127 Y CA 1.249 59.351 58.100 0.004 0.000 1.164 127 Y CB -0.122 38.340 38.460 0.004 0.000 0.978 127 Y HN 0.261 nan 8.280 nan 0.000 0.513 128 Q N 0.603 120.502 119.800 0.165 0.000 2.124 128 Q HA -0.187 4.152 4.340 -0.000 0.000 0.202 128 Q C 2.374 178.414 176.000 0.065 0.000 0.977 128 Q CA 1.207 57.065 55.803 0.092 0.000 0.850 128 Q CB -0.171 28.602 28.738 0.059 0.000 0.901 128 Q HN 0.469 nan 8.270 nan 0.000 0.429 129 A N 0.703 123.558 122.820 0.060 0.000 1.898 129 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 129 A C 2.018 179.630 177.584 0.046 0.000 1.181 129 A CA 1.009 53.072 52.037 0.043 0.000 0.620 129 A CB -0.609 18.411 19.000 0.033 0.000 0.819 129 A HN 0.442 nan 8.150 nan 0.000 0.442 130 L N -0.616 120.647 121.223 0.067 0.000 2.046 130 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 130 L C 2.540 179.432 176.870 0.036 0.000 1.077 130 L CA 0.977 55.849 54.840 0.054 0.000 0.747 130 L CB -0.490 41.611 42.059 0.070 0.000 0.896 130 L HN 0.386 nan 8.230 nan 0.000 0.432 131 L N -0.540 120.708 121.223 0.042 0.000 2.046 131 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 131 L C 2.360 179.243 176.870 0.022 0.000 1.077 131 L CA 1.310 56.166 54.840 0.026 0.000 0.747 131 L CB -0.511 41.567 42.059 0.031 0.000 0.896 131 L HN 0.288 nan 8.230 nan 0.000 0.432 132 E N -0.318 119.898 120.200 0.026 0.000 2.333 132 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 132 E C 1.971 178.581 176.600 0.016 0.000 1.007 132 E CA 0.846 57.258 56.400 0.019 0.000 0.845 132 E CB -0.017 29.695 29.700 0.020 0.000 0.766 132 E HN 0.518 nan 8.360 nan 0.000 0.507 133 M N -1.091 118.519 119.600 0.017 0.000 2.495 133 M HA 0.116 4.596 4.480 -0.000 0.000 0.237 133 M C 1.095 177.401 176.300 0.010 0.000 1.131 133 M CA 0.522 55.830 55.300 0.013 0.000 1.032 133 M CB 0.978 33.587 32.600 0.015 0.000 1.513 133 M HN 0.300 nan 8.290 nan 0.000 0.488 134 G N 0.332 109.137 108.800 0.009 0.000 2.218 134 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 134 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 134 G C -0.123 174.778 174.900 0.002 0.000 0.994 134 G CA -0.612 44.491 45.100 0.005 0.000 0.637 134 G HN 0.240 nan 8.290 nan 0.000 0.505 135 L N 1.218 122.443 121.223 0.003 0.000 2.472 135 L HA 0.693 5.033 4.340 -0.000 0.000 0.260 135 L C 1.130 177.995 176.870 -0.009 0.000 1.209 135 L CA 0.700 55.538 54.840 -0.004 0.000 0.817 135 L CB 1.111 43.168 42.059 -0.004 0.000 1.106 135 L HN 0.196 nan 8.230 nan 0.000 0.479 136 T N -0.997 113.547 114.554 -0.018 0.000 2.952 136 T HA 0.232 4.582 4.350 -0.000 0.000 0.286 136 T C 0.838 175.512 174.700 -0.042 0.000 1.024 136 T CA -0.468 61.618 62.100 -0.023 0.000 1.029 136 T CB 1.060 69.916 68.868 -0.020 0.000 1.094 136 T HN 0.641 nan 8.240 nan 0.000 0.515 137 Q N 0.851 120.622 119.800 -0.048 0.000 2.096 137 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 137 Q C 1.834 177.778 176.000 -0.092 0.000 0.993 137 Q CA 2.102 57.856 55.803 -0.082 0.000 0.862 137 Q CB -0.112 28.586 28.738 -0.066 0.000 0.915 137 Q HN 0.692 nan 8.270 nan 0.000 0.416 138 E N 0.992 121.155 120.200 -0.062 0.000 2.038 138 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 138 E C 1.857 178.422 176.600 -0.058 0.000 1.000 138 E CA 1.368 57.735 56.400 -0.055 0.000 0.803 138 E CB -0.099 29.579 29.700 -0.037 0.000 0.750 138 E HN 0.350 nan 8.360 nan 0.000 0.448 139 E N 0.042 120.214 120.200 -0.047 0.000 2.049 139 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 139 E C 2.175 178.741 176.600 -0.056 0.000 1.007 139 E CA 1.560 57.936 56.400 -0.040 0.000 0.809 139 E CB -0.186 29.498 29.700 -0.028 0.000 0.749 139 E HN 0.059 nan 8.360 nan 0.000 0.450 140 V N 1.495 121.361 119.914 -0.079 0.000 2.282 140 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 140 V C 2.374 178.370 176.094 -0.163 0.000 1.057 140 V CA 1.996 64.224 62.300 -0.121 0.000 1.032 140 V CB -0.927 30.786 31.823 -0.184 0.000 0.645 140 V HN 0.365 nan 8.190 nan 0.000 0.447 141 A N 1.362 124.078 122.820 -0.174 0.000 1.873 141 A HA -0.303 4.016 4.320 -0.000 0.000 0.218 141 A C 2.345 179.876 177.584 -0.089 0.000 1.193 141 A CA 2.588 54.531 52.037 -0.157 0.000 0.629 141 A CB -0.611 18.316 19.000 -0.122 0.000 0.826 141 A HN 0.736 nan 8.150 nan 0.000 0.447 142 R N -1.568 118.894 120.500 -0.062 0.000 2.092 142 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 142 R C 1.981 178.265 176.300 -0.027 0.000 1.119 142 R CA 1.159 57.237 56.100 -0.037 0.000 0.970 142 R CB -0.379 29.904 30.300 -0.029 0.000 0.864 142 R HN 0.263 nan 8.270 nan 0.000 0.440 143 R N 1.161 121.643 120.500 -0.030 0.000 2.105 143 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 143 R C 2.231 178.532 176.300 0.002 0.000 1.135 143 R CA 1.758 57.851 56.100 -0.012 0.000 0.967 143 R CB -0.516 29.779 30.300 -0.009 0.000 0.861 143 R HN 0.485 nan 8.270 nan 0.000 0.442 144 V N -3.778 116.133 119.914 -0.004 0.000 3.660 144 V HA 0.425 4.544 4.120 -0.000 0.000 0.276 144 V C 0.898 177.004 176.094 0.019 0.000 1.317 144 V CA 0.408 62.725 62.300 0.029 0.000 1.097 144 V CB -0.000 31.871 31.823 0.080 0.000 0.863 144 V HN 0.328 nan 8.190 nan 0.000 0.438 145 G N 0.913 109.711 108.800 -0.004 0.000 2.326 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.286 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.286 145 G C -0.211 174.688 174.900 -0.002 0.000 1.096 145 G CA 0.621 45.720 45.100 -0.003 0.000 1.003 145 G HN 0.720 nan 8.290 nan 0.000 0.503 146 K N -0.860 119.527 120.400 -0.022 0.000 2.533 146 K HA 0.772 5.092 4.320 -0.000 0.000 0.272 146 K C 0.291 176.866 176.600 -0.042 0.000 0.985 146 K CA -0.511 55.764 56.287 -0.019 0.000 0.876 146 K CB 1.872 34.371 32.500 -0.002 0.000 1.452 146 K HN 0.774 nan 8.250 nan 0.000 0.439 147 A N 0.925 123.728 122.820 -0.029 0.000 2.425 147 A HA 0.122 4.442 4.320 -0.000 0.000 0.242 147 A C 1.161 178.712 177.584 -0.055 0.000 1.077 147 A CA 0.073 52.090 52.037 -0.033 0.000 0.781 147 A CB 0.413 19.403 19.000 -0.017 0.000 1.020 147 A HN 0.905 nan 8.150 nan 0.000 0.494 148 R N 0.880 121.347 120.500 -0.055 0.000 2.105 148 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 148 R C 2.197 178.467 176.300 -0.050 0.000 1.135 148 R CA 2.183 58.243 56.100 -0.067 0.000 0.967 148 R CB -0.310 29.960 30.300 -0.049 0.000 0.861 148 R HN 0.937 nan 8.270 nan 0.000 0.442 149 S N -0.775 114.909 115.700 -0.027 0.000 2.399 149 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 149 S C 1.844 176.446 174.600 0.003 0.000 1.022 149 S CA 1.677 59.872 58.200 -0.009 0.000 0.983 149 S CB -0.462 62.736 63.200 -0.004 0.000 0.803 149 S HN 0.326 nan 8.310 nan 0.000 0.480 150 T N 2.111 116.666 114.554 0.002 0.000 2.821 150 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 150 T C 1.877 176.621 174.700 0.072 0.000 1.046 150 T CA 1.335 63.458 62.100 0.037 0.000 1.139 150 T CB -0.492 68.400 68.868 0.039 0.000 0.871 150 T HN 0.303 nan 8.240 nan 0.000 0.454 151 V N 1.596 121.492 119.914 -0.030 0.000 2.323 151 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 151 V C 2.890 179.017 176.094 0.054 0.000 1.041 151 V CA 1.581 63.822 62.300 -0.098 0.000 1.025 151 V CB -1.156 30.433 31.823 -0.389 0.000 0.656 151 V HN 0.506 nan 8.190 nan 0.000 0.451 152 A N 0.313 123.140 122.820 0.012 0.000 1.933 152 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 152 A C 2.020 179.634 177.584 0.052 0.000 1.175 152 A CA 2.379 54.433 52.037 0.028 0.000 0.628 152 A CB -0.750 18.255 19.000 0.008 0.000 0.814 152 A HN 0.603 nan 8.150 nan 0.000 0.444 153 N N 0.034 118.768 118.700 0.055 0.000 2.142 153 N HA 0.009 4.749 4.740 -0.000 0.000 0.186 153 N C 1.845 177.398 175.510 0.072 0.000 1.023 153 N CA 1.463 54.545 53.050 0.054 0.000 0.852 153 N CB -0.371 38.143 38.487 0.045 0.000 0.998 153 N HN 0.442 nan 8.380 nan 0.000 0.424 154 A N 0.713 123.603 122.820 0.118 0.000 1.877 154 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 154 A C 2.143 179.781 177.584 0.091 0.000 1.186 154 A CA 1.017 53.122 52.037 0.114 0.000 0.620 154 A CB -0.877 18.243 19.000 0.201 0.000 0.822 154 A HN 0.246 nan 8.150 nan 0.000 0.443 155 L N -1.071 120.230 121.223 0.130 0.000 2.127 155 L HA -0.231 4.108 4.340 -0.000 0.000 0.211 155 L C 2.802 179.705 176.870 0.056 0.000 1.089 155 L CA 1.500 56.397 54.840 0.095 0.000 0.757 155 L CB -0.445 41.672 42.059 0.098 0.000 0.899 155 L HN 0.375 nan 8.230 nan 0.000 0.434 156 R N -0.200 120.330 120.500 0.050 0.000 2.152 156 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 156 R C 2.238 178.556 176.300 0.030 0.000 1.117 156 R CA 0.982 57.103 56.100 0.036 0.000 0.981 156 R CB -0.296 30.023 30.300 0.033 0.000 0.870 156 R HN 0.362 nan 8.270 nan 0.000 0.451 157 L N 0.536 121.776 121.223 0.029 0.000 2.127 157 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 157 L C 1.992 178.872 176.870 0.017 0.000 1.089 157 L CA 1.041 55.893 54.840 0.020 0.000 0.757 157 L CB -0.377 41.689 42.059 0.013 0.000 0.899 157 L HN 0.252 nan 8.230 nan 0.000 0.434 158 L N 0.191 121.424 121.223 0.017 0.000 2.549 158 L HA -0.175 4.165 4.340 -0.000 0.000 0.230 158 L C 2.210 179.090 176.870 0.016 0.000 1.162 158 L CA 0.700 55.548 54.840 0.014 0.000 0.834 158 L CB -0.461 41.608 42.059 0.016 0.000 0.947 158 L HN 0.541 nan 8.230 nan 0.000 0.452 159 Q N -0.355 119.457 119.800 0.019 0.000 2.280 159 Q HA 0.181 4.521 4.340 -0.000 0.000 0.201 159 Q C 0.505 176.518 176.000 0.020 0.000 0.890 159 Q CA -0.046 55.769 55.803 0.020 0.000 0.947 159 Q CB 0.237 28.988 28.738 0.021 0.000 1.081 159 Q HN 0.441 nan 8.270 nan 0.000 0.502 160 L N 3.123 124.358 121.223 0.019 0.000 2.418 160 L HA 0.389 4.729 4.340 -0.000 0.000 0.265 160 L C -1.903 174.977 176.870 0.017 0.000 1.143 160 L CA -2.323 52.529 54.840 0.020 0.000 0.809 160 L CB 0.501 42.571 42.059 0.019 0.000 1.124 160 L HN 0.041 nan 8.230 nan 0.000 0.456 161 P HA 0.107 nan 4.420 nan 0.000 0.269 161 P C -2.359 174.947 177.300 0.010 0.000 1.215 161 P CA -1.316 61.793 63.100 0.016 0.000 0.780 161 P CB 0.226 31.938 31.700 0.020 0.000 0.898 162 P HA -0.236 nan 4.420 nan 0.000 0.216 162 P C 1.574 178.874 177.300 0.000 0.000 1.157 162 P CA 1.844 64.946 63.100 0.004 0.000 0.880 162 P CB -0.144 31.558 31.700 0.004 0.000 0.791 163 E N -0.198 120.002 120.200 0.000 0.000 2.153 163 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 163 E C 1.959 178.553 176.600 -0.009 0.000 0.988 163 E CA 1.655 58.052 56.400 -0.005 0.000 0.811 163 E CB -1.307 28.390 29.700 -0.005 0.000 0.746 163 E HN 0.203 nan 8.360 nan 0.000 0.466 164 A N 1.926 124.743 122.820 -0.005 0.000 1.898 164 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 164 A C 2.469 180.051 177.584 -0.004 0.000 1.181 164 A CA 0.976 53.009 52.037 -0.007 0.000 0.620 164 A CB -0.674 18.328 19.000 0.003 0.000 0.819 164 A HN 0.209 nan 8.150 nan 0.000 0.442 165 L N -0.686 120.537 121.223 -0.001 0.000 2.141 165 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 165 L C 2.571 179.437 176.870 -0.006 0.000 1.094 165 L CA 0.988 55.827 54.840 -0.002 0.000 0.763 165 L CB -0.487 41.571 42.059 -0.002 0.000 0.908 165 L HN 0.344 nan 8.230 nan 0.000 0.437 166 E N 0.397 120.592 120.200 -0.008 0.000 2.072 166 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 166 E C 2.322 178.915 176.600 -0.012 0.000 0.985 166 E CA 1.302 57.696 56.400 -0.009 0.000 0.801 166 E CB -0.091 29.603 29.700 -0.010 0.000 0.750 166 E HN 0.431 nan 8.360 nan 0.000 0.452 167 A N 1.380 124.189 122.820 -0.017 0.000 1.933 167 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 167 A C 2.300 179.874 177.584 -0.017 0.000 1.175 167 A CA 0.937 52.958 52.037 -0.026 0.000 0.628 167 A CB -0.635 18.340 19.000 -0.042 0.000 0.814 167 A HN 0.228 nan 8.150 nan 0.000 0.444 168 L N -0.494 120.725 121.223 -0.008 0.000 2.027 168 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 168 L C 2.613 179.484 176.870 0.001 0.000 1.074 168 L CA 1.686 56.528 54.840 0.004 0.000 0.745 168 L CB -0.417 41.647 42.059 0.008 0.000 0.898 168 L HN 0.489 nan 8.230 nan 0.000 0.433 169 E N -0.229 119.968 120.200 -0.004 0.000 2.153 169 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 169 E C 2.076 178.675 176.600 -0.002 0.000 0.988 169 E CA 0.922 57.320 56.400 -0.005 0.000 0.811 169 E CB -0.088 29.608 29.700 -0.007 0.000 0.746 169 E HN 0.527 nan 8.360 nan 0.000 0.466 170 R N -0.331 120.166 120.500 -0.005 0.000 2.276 170 R HA -0.001 4.339 4.340 -0.000 0.000 0.203 170 R C 1.255 177.553 176.300 -0.002 0.000 1.017 170 R CA 0.597 56.694 56.100 -0.004 0.000 1.010 170 R CB 0.163 30.457 30.300 -0.010 0.000 0.900 170 R HN 0.267 nan 8.270 nan 0.000 0.469 171 G N 1.328 110.128 108.800 -0.000 0.000 2.136 171 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.242 171 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.242 171 G C 0.468 175.368 174.900 -0.001 0.000 0.989 171 G CA 0.451 45.554 45.100 0.005 0.000 0.682 171 G HN 0.433 nan 8.290 nan 0.000 0.522 172 E N -0.591 119.599 120.200 -0.017 0.000 2.285 172 E HA 0.221 4.571 4.350 -0.000 0.000 0.194 172 E C 1.532 178.090 176.600 -0.069 0.000 0.997 172 E CA 1.110 57.485 56.400 -0.041 0.000 0.845 172 E CB 0.162 29.831 29.700 -0.053 0.000 0.782 172 E HN 0.909 nan 8.360 nan 0.000 0.491 173 I N -2.878 117.668 120.570 -0.041 0.000 3.174 173 I HA 0.430 4.600 4.170 -0.000 0.000 0.313 173 I C -0.067 176.133 176.117 0.139 0.000 1.155 173 I CA -1.152 60.131 61.300 -0.028 0.000 0.977 173 I CB 2.215 40.142 38.000 -0.122 0.000 1.248 173 I HN -0.253 nan 8.210 nan 0.000 0.453 174 T N -0.158 114.610 114.554 0.357 0.000 2.923 174 T HA 0.649 4.999 4.350 -0.000 0.000 0.281 174 T C 1.030 175.790 174.700 0.100 0.000 0.995 174 T CA -0.130 62.068 62.100 0.163 0.000 0.985 174 T CB 1.636 70.549 68.868 0.074 0.000 1.114 174 T HN 0.874 nan 8.240 nan 0.000 0.548 175 A N 0.262 123.105 122.820 0.038 0.000 1.972 175 A HA 0.201 4.521 4.320 -0.000 0.000 0.219 175 A C 2.354 179.943 177.584 0.007 0.000 1.169 175 A CA 1.692 53.743 52.037 0.023 0.000 0.635 175 A CB -1.624 17.382 19.000 0.011 0.000 0.810 175 A HN 1.082 nan 8.150 nan 0.000 0.446 176 G N -1.433 107.343 108.800 -0.040 0.000 2.402 176 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 176 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 176 G C 1.504 176.355 174.900 -0.082 0.000 1.162 176 G CA 0.990 46.036 45.100 -0.090 0.000 0.777 176 G HN 0.641 nan 8.290 nan 0.000 0.539 177 H N 0.883 119.949 119.070 -0.007 0.000 2.353 177 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 177 H C 2.957 178.280 175.328 -0.008 0.000 1.090 177 H CA 1.295 57.336 56.048 -0.013 0.000 1.327 177 H CB -0.454 29.296 29.762 -0.020 0.000 1.383 177 H HN 0.379 nan 8.280 nan 0.000 0.508 178 A N 1.446 124.339 122.820 0.121 0.000 1.902 178 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 178 A C 2.524 180.136 177.584 0.047 0.000 1.181 178 A CA 1.478 53.555 52.037 0.067 0.000 0.623 178 A CB -0.394 18.634 19.000 0.047 0.000 0.818 178 A HN 0.346 nan 8.150 nan 0.000 0.443 179 R N -0.529 119.992 120.500 0.034 0.000 2.092 179 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 179 R C 2.454 178.771 176.300 0.028 0.000 1.119 179 R CA 1.102 57.217 56.100 0.024 0.000 0.970 179 R CB -0.463 29.843 30.300 0.011 0.000 0.864 179 R HN 0.511 nan 8.270 nan 0.000 0.440 180 A N 1.444 124.283 122.820 0.032 0.000 1.902 180 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 180 A C 2.176 179.791 177.584 0.052 0.000 1.181 180 A CA 1.097 53.158 52.037 0.040 0.000 0.623 180 A CB -0.520 18.508 19.000 0.048 0.000 0.818 180 A HN 0.171 nan 8.150 nan 0.000 0.443 181 L N -0.601 120.656 121.223 0.056 0.000 2.131 181 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 181 L C 2.327 179.228 176.870 0.052 0.000 1.092 181 L CA 0.780 55.653 54.840 0.055 0.000 0.759 181 L CB -0.492 41.594 42.059 0.045 0.000 0.903 181 L HN 0.366 nan 8.230 nan 0.000 0.435 182 L N -0.911 120.338 121.223 0.043 0.000 2.362 182 L HA -0.171 4.169 4.340 -0.000 0.000 0.219 182 L C 2.402 179.295 176.870 0.038 0.000 1.134 182 L CA 0.927 55.790 54.840 0.037 0.000 0.807 182 L CB -0.255 41.823 42.059 0.031 0.000 0.927 182 L HN 0.369 nan 8.230 nan 0.000 0.447 183 M N -0.870 118.755 119.600 0.041 0.000 2.506 183 M HA 0.035 4.515 4.480 -0.000 0.000 0.260 183 M C 0.585 176.914 176.300 0.049 0.000 1.104 183 M CA 0.656 55.980 55.300 0.040 0.000 1.112 183 M CB 0.127 32.750 32.600 0.038 0.000 1.401 183 M HN 0.122 nan 8.290 nan 0.000 0.473 184 L N 0.714 121.974 121.223 0.062 0.000 2.421 184 L HA 0.186 4.526 4.340 -0.000 0.000 0.263 184 L C 0.677 177.583 176.870 0.060 0.000 1.122 184 L CA -0.773 54.113 54.840 0.076 0.000 0.804 184 L CB 0.495 42.623 42.059 0.116 0.000 1.150 184 L HN 0.028 nan 8.230 nan 0.000 0.457 185 E N 1.994 122.226 120.200 0.052 0.000 2.413 185 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 185 E C -1.631 174.996 176.600 0.045 0.000 1.015 185 E CA -1.540 54.882 56.400 0.037 0.000 0.916 185 E CB 0.522 30.235 29.700 0.022 0.000 0.947 185 E HN 0.323 nan 8.360 nan 0.000 0.440 186 P HA -0.248 nan 4.420 nan 0.000 0.217 186 P C 1.002 178.328 177.300 0.044 0.000 1.162 186 P CA 1.713 64.835 63.100 0.037 0.000 0.901 186 P CB 0.178 31.894 31.700 0.027 0.000 0.793 187 E N -1.171 119.050 120.200 0.035 0.000 2.516 187 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 187 E C 0.360 176.993 176.600 0.055 0.000 1.069 187 E CA 1.009 57.430 56.400 0.035 0.000 0.876 187 E CB -0.711 28.998 29.700 0.015 0.000 0.843 187 E HN 0.308 nan 8.360 nan 0.000 0.530 188 D N 0.619 121.067 120.400 0.081 0.000 2.449 188 D HA 0.126 4.766 4.640 -0.000 0.000 0.210 188 D C 1.635 178.075 176.300 0.234 0.000 1.094 188 D CA -0.124 53.964 54.000 0.147 0.000 0.846 188 D CB 0.145 41.014 40.800 0.115 0.000 1.003 188 D HN 0.135 nan 8.370 nan 0.000 0.504 189 R N 0.449 121.037 120.500 0.146 0.000 2.091 189 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 189 R C 2.218 178.577 176.300 0.099 0.000 1.136 189 R CA 0.814 56.983 56.100 0.115 0.000 0.959 189 R CB -0.199 30.144 30.300 0.071 0.000 0.856 189 R HN 0.171 nan 8.270 nan 0.000 0.437 190 L N -0.969 120.317 121.223 0.105 0.000 2.046 190 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 190 L C 2.382 179.306 176.870 0.090 0.000 1.077 190 L CA 1.253 56.139 54.840 0.076 0.000 0.747 190 L CB -0.492 41.612 42.059 0.076 0.000 0.896 190 L HN 0.364 nan 8.230 nan 0.000 0.432 191 W N 1.095 122.394 121.300 -0.002 0.000 2.355 191 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 191 W C 2.302 178.819 176.519 -0.003 0.000 1.206 191 W CA 1.746 59.090 57.345 -0.002 0.000 1.284 191 W CB -0.624 28.836 29.460 -0.000 0.000 1.145 191 W HN 0.057 nan 8.180 nan 0.000 0.502 192 G N 1.050 109.814 108.800 -0.060 0.000 2.422 192 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 192 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 192 G C 1.593 176.317 174.900 -0.293 0.000 1.146 192 G CA 0.999 45.911 45.100 -0.312 0.000 0.769 192 G HN 0.370 nan 8.290 nan 0.000 0.547 193 L N -0.052 121.075 121.223 -0.160 0.000 2.017 193 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 193 L C 2.902 179.653 176.870 -0.198 0.000 1.073 193 L CA 1.705 56.460 54.840 -0.141 0.000 0.745 193 L CB -0.323 41.691 42.059 -0.074 0.000 0.894 193 L HN 0.240 nan 8.230 nan 0.000 0.432 194 K N -0.553 119.712 120.400 -0.226 0.000 2.057 194 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 194 K C 1.939 178.358 176.600 -0.300 0.000 1.049 194 K CA 1.256 57.408 56.287 -0.226 0.000 0.931 194 K CB -0.044 32.339 32.500 -0.195 0.000 0.714 194 K HN 0.300 nan 8.250 nan 0.000 0.440 195 E N 0.936 120.841 120.200 -0.492 0.000 2.058 195 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 195 E C 2.085 178.511 176.600 -0.290 0.000 0.997 195 E CA 1.138 57.256 56.400 -0.469 0.000 0.801 195 E CB -0.221 29.030 29.700 -0.748 0.000 0.746 195 E HN 0.358 nan 8.360 nan 0.000 0.450 196 I N 0.884 121.288 120.570 -0.276 0.000 2.179 196 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 196 I C 2.532 178.518 176.117 -0.218 0.000 1.088 196 I CA 0.908 62.068 61.300 -0.233 0.000 1.357 196 I CB -0.335 37.496 38.000 -0.282 0.000 1.051 196 I HN 0.052 nan 8.210 nan 0.000 0.409 197 L N 0.299 121.401 121.223 -0.202 0.000 2.017 197 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 197 L C 2.496 179.294 176.870 -0.119 0.000 1.073 197 L CA 1.586 56.333 54.840 -0.156 0.000 0.745 197 L CB -0.619 41.362 42.059 -0.130 0.000 0.894 197 L HN 0.265 nan 8.230 nan 0.000 0.432 198 E N 0.108 120.236 120.200 -0.119 0.000 2.152 198 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 198 E C 1.799 178.355 176.600 -0.075 0.000 0.983 198 E CA 0.868 57.215 56.400 -0.088 0.000 0.818 198 E CB 0.115 29.763 29.700 -0.086 0.000 0.758 198 E HN 0.433 nan 8.360 nan 0.000 0.467 199 K N -0.513 119.834 120.400 -0.088 0.000 2.367 199 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 199 K C 0.728 177.297 176.600 -0.052 0.000 1.027 199 K CA 0.411 56.660 56.287 -0.063 0.000 1.075 199 K CB 1.035 33.498 32.500 -0.063 0.000 0.845 199 K HN 0.164 nan 8.250 nan 0.000 0.529 200 G N 2.551 111.310 108.800 -0.068 0.000 2.273 200 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 200 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 200 G C 0.025 174.914 174.900 -0.018 0.000 1.047 200 G CA -0.089 44.981 45.100 -0.050 0.000 0.869 200 G HN 0.165 nan 8.290 nan 0.000 0.502 201 L N 0.818 122.023 121.223 -0.029 0.000 2.483 201 L HA 0.316 4.656 4.340 -0.000 0.000 0.276 201 L C 1.583 178.568 176.870 0.192 0.000 1.213 201 L CA 0.403 55.267 54.840 0.040 0.000 0.843 201 L CB 0.520 42.588 42.059 0.015 0.000 1.107 201 L HN 0.546 nan 8.230 nan 0.000 0.487 202 S N 1.445 117.233 115.700 0.146 0.000 2.645 202 S HA 0.222 4.692 4.470 -0.000 0.000 0.266 202 S C 1.118 175.749 174.600 0.053 0.000 1.258 202 S CA -0.972 57.299 58.200 0.118 0.000 0.990 202 S CB 1.552 64.768 63.200 0.027 0.000 0.967 202 S HN 0.329 nan 8.310 nan 0.000 0.556 203 V N 1.564 121.342 119.914 -0.226 0.000 2.287 203 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 203 V C 2.968 179.012 176.094 -0.084 0.000 1.053 203 V CA 2.274 64.397 62.300 -0.295 0.000 1.027 203 V CB -1.089 30.547 31.823 -0.311 0.000 0.646 203 V HN 0.933 nan 8.190 nan 0.000 0.447 204 R N -0.056 120.412 120.500 -0.053 0.000 2.091 204 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 204 R C 2.311 178.615 176.300 0.006 0.000 1.136 204 R CA 2.161 58.250 56.100 -0.019 0.000 0.959 204 R CB -0.244 30.048 30.300 -0.014 0.000 0.856 204 R HN 0.646 nan 8.270 nan 0.000 0.437 205 Q N -0.538 119.274 119.800 0.019 0.000 2.119 205 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 205 Q C 2.123 178.147 176.000 0.039 0.000 0.972 205 Q CA 1.384 57.205 55.803 0.030 0.000 0.847 205 Q CB -0.086 28.672 28.738 0.033 0.000 0.903 205 Q HN 0.410 nan 8.270 nan 0.000 0.433 206 A N 1.467 124.323 122.820 0.059 0.000 1.972 206 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 206 A C 1.722 179.338 177.584 0.053 0.000 1.169 206 A CA 1.299 53.379 52.037 0.071 0.000 0.635 206 A CB -0.328 18.767 19.000 0.159 0.000 0.810 206 A HN 0.326 nan 8.150 nan 0.000 0.446 207 E N -0.486 119.736 120.200 0.036 0.000 2.338 207 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 207 E C 1.691 178.316 176.600 0.042 0.000 1.007 207 E CA 0.631 57.050 56.400 0.032 0.000 0.849 207 E CB -0.145 29.564 29.700 0.016 0.000 0.774 207 E HN 0.629 nan 8.360 nan 0.000 0.506 208 A N 0.328 123.176 122.820 0.046 0.000 2.275 208 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 208 A C 1.806 179.440 177.584 0.083 0.000 1.201 208 A CA -0.141 51.928 52.037 0.055 0.000 0.843 208 A CB -0.116 18.911 19.000 0.045 0.000 0.873 208 A HN 0.115 nan 8.150 nan 0.000 0.492 209 L N -0.650 120.632 121.223 0.099 0.000 2.042 209 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 209 L C 2.713 179.717 176.870 0.222 0.000 1.076 209 L CA 1.843 56.787 54.840 0.173 0.000 0.749 209 L CB -0.388 41.764 42.059 0.155 0.000 0.893 209 L HN 0.531 nan 8.230 nan 0.000 0.432 210 R N 0.323 120.911 120.500 0.147 0.000 2.091 210 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 210 R C 2.219 178.566 176.300 0.079 0.000 1.136 210 R CA 1.995 58.159 56.100 0.107 0.000 0.959 210 R CB -0.168 30.174 30.300 0.069 0.000 0.856 210 R HN 0.392 nan 8.270 nan 0.000 0.437 211 E N 0.273 120.517 120.200 0.074 0.000 2.051 211 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 211 E C 2.166 178.807 176.600 0.068 0.000 0.991 211 E CA 1.024 57.457 56.400 0.055 0.000 0.799 211 E CB -0.098 29.631 29.700 0.048 0.000 0.748 211 E HN 0.247 nan 8.360 nan 0.000 0.449 212 R N 0.477 121.042 120.500 0.108 0.000 2.159 212 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 212 R C 2.367 178.753 176.300 0.143 0.000 1.131 212 R CA 1.015 57.198 56.100 0.139 0.000 0.982 212 R CB -0.247 30.168 30.300 0.191 0.000 0.868 212 R HN 0.252 nan 8.270 nan 0.000 0.453 213 L N 0.517 121.813 121.223 0.120 0.000 2.201 213 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 213 L C 2.088 178.904 176.870 -0.089 0.000 1.105 213 L CA 1.794 56.590 54.840 -0.074 0.000 0.775 213 L CB -0.347 41.628 42.059 -0.141 0.000 0.913 213 L HN 0.216 nan 8.230 nan 0.000 0.440 214 A N -0.808 121.997 122.820 -0.026 0.000 1.843 214 A HA 0.494 4.814 4.320 -0.000 0.000 0.213 214 A C 1.194 178.767 177.584 -0.019 0.000 1.202 214 A CA 2.688 54.708 52.037 -0.029 0.000 0.607 214 A CB -0.304 18.691 19.000 -0.009 0.000 0.847 214 A HN 0.533 nan 8.150 nan 0.000 0.445 215 M N 0.000 119.603 119.600 0.004 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 nan 55.300 nan 0.000 0.988 215 M CB 0.000 nan 32.600 nan 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411