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_F 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 VRQAEALRE 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 0.000 176.092 176.094 -0.003 0.000 1.182 23 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 23 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 24 V N 2.274 122.186 119.914 -0.003 0.000 3.369 24 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 24 V C 0.428 176.521 176.094 -0.002 0.000 1.069 24 V CA -0.827 61.472 62.300 -0.002 0.000 1.042 24 V CB 1.915 33.737 31.823 -0.002 0.000 1.192 24 V HN 0.820 nan 8.190 nan 0.000 0.447 25 R N 0.858 121.358 120.500 -0.001 0.000 2.422 25 R HA 0.578 4.918 4.340 -0.000 0.000 0.307 25 R C -1.926 174.374 176.300 -0.001 0.000 1.004 25 R CA -0.502 55.598 56.100 -0.001 0.000 0.882 25 R CB 0.702 31.002 30.300 0.001 0.000 1.164 25 R HN 0.517 nan 8.270 nan 0.000 0.489 26 L N 4.046 125.268 121.223 -0.002 0.000 2.331 26 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 26 L C -1.861 175.008 176.870 -0.002 0.000 1.015 26 L CA -2.136 52.703 54.840 -0.002 0.000 0.807 26 L CB 0.754 42.812 42.059 -0.003 0.000 1.293 26 L HN 0.584 nan 8.230 nan 0.000 0.451 27 P HA 0.184 nan 4.420 nan 0.000 0.293 27 P C 0.541 177.840 177.300 -0.002 0.000 1.313 27 P CA -0.539 62.561 63.100 -0.001 0.000 0.787 27 P CB 1.461 33.161 31.700 -0.001 0.000 0.910 28 L N 3.705 124.927 121.223 -0.002 0.000 2.351 28 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 28 L C 2.088 178.956 176.870 -0.003 0.000 1.127 28 L CA 2.045 56.884 54.840 -0.002 0.000 0.786 28 L CB -0.925 41.132 42.059 -0.002 0.000 0.914 28 L HN 0.523 nan 8.230 nan 0.000 0.443 29 A N -1.757 121.062 122.820 -0.002 0.000 2.119 29 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 29 A C 2.276 179.858 177.584 -0.003 0.000 1.152 29 A CA 1.074 53.109 52.037 -0.002 0.000 0.708 29 A CB -0.545 18.453 19.000 -0.002 0.000 0.805 29 A HN 0.582 nan 8.150 nan 0.000 0.460 30 S N -0.794 114.904 115.700 -0.003 0.000 2.575 30 S HA 0.309 4.779 4.470 -0.000 0.000 0.215 30 S C 0.390 174.987 174.600 -0.004 0.000 0.966 30 S CA -0.276 57.922 58.200 -0.003 0.000 0.911 30 S CB -0.381 62.818 63.200 -0.003 0.000 0.780 30 S HN 0.354 nan 8.310 nan 0.000 0.514 31 I N 3.088 123.655 120.570 -0.004 0.000 2.291 31 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 31 I C 0.492 176.606 176.117 -0.006 0.000 1.064 31 I CA -0.473 60.824 61.300 -0.005 0.000 1.269 31 I CB 0.612 38.609 38.000 -0.005 0.000 1.418 31 I HN 0.011 nan 8.210 nan 0.000 0.485 32 R N 6.756 127.252 120.500 -0.007 0.000 2.531 32 R HA 0.376 4.716 4.340 -0.000 0.000 0.273 32 R C -1.876 174.418 176.300 -0.009 0.000 1.070 32 R CA -1.331 54.764 56.100 -0.007 0.000 1.112 32 R CB 0.302 30.597 30.300 -0.008 0.000 1.049 32 R HN 0.429 nan 8.270 nan 0.000 0.508 33 P HA -0.058 nan 4.420 nan 0.000 0.271 33 P C -1.083 176.209 177.300 -0.013 0.000 1.233 33 P CA -0.203 62.891 63.100 -0.011 0.000 0.789 33 P CB 0.456 32.149 31.700 -0.011 0.000 0.951 34 N N 1.516 120.206 118.700 -0.015 0.000 2.411 34 N HA 0.091 4.831 4.740 -0.000 0.000 0.259 34 N C -1.174 174.322 175.510 -0.023 0.000 1.103 34 N CA -1.385 51.653 53.050 -0.019 0.000 0.954 34 N CB 0.702 39.177 38.487 -0.020 0.000 1.085 34 N HN 0.267 nan 8.380 nan 0.000 0.485 35 P HA -0.004 nan 4.420 nan 0.000 0.236 35 P C -0.551 176.725 177.300 -0.039 0.000 1.177 35 P CA 0.475 63.558 63.100 -0.028 0.000 0.773 35 P CB 0.349 32.034 31.700 -0.025 0.000 0.878 36 R N 1.220 121.694 120.500 -0.042 0.000 2.210 36 R HA 0.265 4.605 4.340 -0.000 0.000 0.338 36 R C 0.254 176.513 176.300 -0.068 0.000 1.062 36 R CA -0.018 56.047 56.100 -0.059 0.000 0.902 36 R CB 0.415 30.683 30.300 -0.053 0.000 1.050 36 R HN 0.034 nan 8.270 nan 0.000 0.461 37 Q N 3.790 123.536 119.800 -0.091 0.000 3.075 37 Q HA 0.143 4.483 4.340 -0.000 0.000 0.318 37 Q C -1.861 174.040 176.000 -0.165 0.000 0.907 37 Q CA -1.690 54.056 55.803 -0.096 0.000 0.882 37 Q CB 1.426 30.122 28.738 -0.069 0.000 1.386 37 Q HN 0.464 nan 8.270 nan 0.000 0.408 38 P HA -0.245 nan 4.420 nan 0.000 0.216 38 P C 1.279 178.278 177.300 -0.501 0.000 1.153 38 P CA 1.188 63.997 63.100 -0.486 0.000 0.858 38 P CB 0.455 31.904 31.700 -0.418 0.000 0.789 39 R N 1.153 121.555 120.500 -0.164 0.000 2.094 39 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 39 R C 2.358 178.662 176.300 0.006 0.000 1.137 39 R CA 2.108 58.219 56.100 0.018 0.000 0.943 39 R CB -0.780 29.544 30.300 0.040 0.000 0.850 39 R HN 0.089 nan 8.270 nan 0.000 0.433 40 K N -0.670 119.705 120.400 -0.041 0.000 2.097 40 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 40 K C 2.293 178.874 176.600 -0.032 0.000 1.049 40 K CA 1.343 57.617 56.287 -0.022 0.000 0.933 40 K CB -0.122 32.359 32.500 -0.031 0.000 0.717 40 K HN -0.000 nan 8.250 nan 0.000 0.442 41 R N 0.601 121.031 120.500 -0.117 0.000 2.075 41 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 41 R C 1.873 178.169 176.300 -0.007 0.000 1.126 41 R CA 1.426 57.453 56.100 -0.122 0.000 0.963 41 R CB -0.622 29.526 30.300 -0.254 0.000 0.858 41 R HN 0.207 nan 8.270 nan 0.000 0.435 42 F N -0.261 119.688 119.950 -0.001 0.000 2.102 42 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 42 F C 2.387 178.187 175.800 0.000 0.000 1.105 42 F CA 0.603 58.602 58.000 -0.001 0.000 1.239 42 F CB -0.324 38.676 39.000 -0.001 0.000 0.991 42 F HN 0.168 nan 8.300 nan 0.000 0.474 43 A N 0.376 123.313 122.820 0.195 0.000 1.883 43 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 43 A C 1.976 179.606 177.584 0.076 0.000 1.186 43 A CA 1.949 54.050 52.037 0.108 0.000 0.624 43 A CB -0.785 18.260 19.000 0.075 0.000 0.822 43 A HN 0.450 nan 8.150 nan 0.000 0.444 44 E N -0.208 120.029 120.200 0.062 0.000 2.077 44 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 44 E C 2.010 178.639 176.600 0.049 0.000 0.989 44 E CA 1.319 57.743 56.400 0.040 0.000 0.800 44 E CB -0.250 29.463 29.700 0.022 0.000 0.746 44 E HN 0.749 nan 8.360 nan 0.000 0.452 45 E N 0.872 121.118 120.200 0.076 0.000 2.038 45 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 45 E C 2.353 178.988 176.600 0.059 0.000 1.000 45 E CA 1.638 58.084 56.400 0.078 0.000 0.803 45 E CB -0.153 29.626 29.700 0.132 0.000 0.750 45 E HN 0.212 nan 8.360 nan 0.000 0.448 46 S N 1.279 117.018 115.700 0.066 0.000 2.399 46 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 46 S C 2.074 176.690 174.600 0.027 0.000 1.022 46 S CA 0.582 58.804 58.200 0.036 0.000 0.983 46 S CB -0.391 62.827 63.200 0.030 0.000 0.803 46 S HN 0.203 nan 8.310 nan 0.000 0.480 47 L N 0.606 121.847 121.223 0.031 0.000 2.017 47 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 47 L C 2.868 179.745 176.870 0.011 0.000 1.073 47 L CA 1.648 56.500 54.840 0.020 0.000 0.745 47 L CB -0.370 41.701 42.059 0.020 0.000 0.894 47 L HN 0.267 nan 8.230 nan 0.000 0.432 48 K N 0.582 120.990 120.400 0.014 0.000 2.057 48 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 48 K C 1.869 178.472 176.600 0.006 0.000 1.049 48 K CA 1.538 57.829 56.287 0.007 0.000 0.931 48 K CB -0.149 32.358 32.500 0.010 0.000 0.714 48 K HN 0.459 nan 8.250 nan 0.000 0.440 49 E N 0.393 120.599 120.200 0.010 0.000 2.110 49 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 49 E C 2.057 178.658 176.600 0.003 0.000 0.988 49 E CA 0.623 57.027 56.400 0.006 0.000 0.804 49 E CB -0.062 29.643 29.700 0.007 0.000 0.745 49 E HN 0.191 nan 8.360 nan 0.000 0.458 50 L N 0.481 121.706 121.223 0.004 0.000 2.093 50 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 50 L C 2.395 179.264 176.870 -0.001 0.000 1.085 50 L CA 1.060 55.901 54.840 0.003 0.000 0.755 50 L CB -0.301 41.762 42.059 0.006 0.000 0.904 50 L HN 0.138 nan 8.230 nan 0.000 0.435 51 A N -0.164 122.653 122.820 -0.004 0.000 1.858 51 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 51 A C 1.823 179.402 177.584 -0.008 0.000 1.190 51 A CA 2.024 54.054 52.037 -0.010 0.000 0.617 51 A CB -0.694 18.298 19.000 -0.014 0.000 0.827 51 A HN 0.438 nan 8.150 nan 0.000 0.443 52 D N -0.605 119.791 120.400 -0.005 0.000 2.149 52 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 52 D C 2.207 178.504 176.300 -0.004 0.000 0.990 52 D CA 1.611 55.608 54.000 -0.004 0.000 0.839 52 D CB -0.312 40.486 40.800 -0.002 0.000 0.948 52 D HN 0.418 nan 8.370 nan 0.000 0.460 53 S N -0.498 115.200 115.700 -0.003 0.000 2.406 53 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 53 S C 2.022 176.620 174.600 -0.004 0.000 1.020 53 S CA 0.224 58.422 58.200 -0.003 0.000 0.965 53 S CB -0.121 63.078 63.200 -0.002 0.000 0.798 53 S HN 0.170 nan 8.310 nan 0.000 0.488 54 I N 0.942 121.510 120.570 -0.004 0.000 2.493 54 I HA -0.079 4.090 4.170 -0.000 0.000 0.254 54 I C 2.710 178.823 176.117 -0.007 0.000 1.160 54 I CA 0.753 62.050 61.300 -0.005 0.000 1.445 54 I CB -0.203 37.793 38.000 -0.007 0.000 1.086 54 I HN 0.242 nan 8.210 nan 0.000 0.433 55 R N 0.388 120.883 120.500 -0.008 0.000 2.115 55 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 55 R C 1.942 178.238 176.300 -0.006 0.000 1.111 55 R CA 1.036 57.132 56.100 -0.008 0.000 0.976 55 R CB 0.019 30.314 30.300 -0.008 0.000 0.870 55 R HN 0.370 nan 8.270 nan 0.000 0.445 56 E N -0.140 120.058 120.200 -0.005 0.000 2.127 56 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 56 E C 1.348 177.946 176.600 -0.003 0.000 0.964 56 E CA 0.755 57.152 56.400 -0.004 0.000 0.832 56 E CB 0.344 30.042 29.700 -0.003 0.000 0.790 56 E HN 0.137 nan 8.360 nan 0.000 0.465 57 K N 0.188 120.586 120.400 -0.003 0.000 2.373 57 K HA 0.259 4.579 4.320 -0.000 0.000 0.200 57 K C 0.961 177.560 176.600 -0.003 0.000 1.054 57 K CA 0.551 56.836 56.287 -0.003 0.000 1.065 57 K CB 1.541 34.039 32.500 -0.002 0.000 0.886 57 K HN 0.150 nan 8.250 nan 0.000 0.546 58 G N 2.034 110.832 108.800 -0.003 0.000 2.750 58 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.228 58 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.228 58 G C -0.457 174.443 174.900 -0.000 0.000 1.367 58 G CA -0.699 44.399 45.100 -0.002 0.000 0.871 58 G HN 0.106 nan 8.290 nan 0.000 0.560 59 L N 0.291 121.515 121.223 0.002 0.000 2.397 59 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 59 L C 1.949 178.821 176.870 0.003 0.000 1.148 59 L CA -0.605 54.238 54.840 0.005 0.000 0.825 59 L CB 0.980 43.045 42.059 0.010 0.000 1.117 59 L HN 0.641 nan 8.230 nan 0.000 0.456 60 L N 2.200 123.426 121.223 0.004 0.000 2.095 60 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 60 L C 0.662 177.534 176.870 0.002 0.000 1.080 60 L CA 1.702 56.544 54.840 0.003 0.000 0.759 60 L CB 0.014 42.075 42.059 0.003 0.000 0.914 60 L HN 0.623 nan 8.230 nan 0.000 0.439 61 Q N -0.180 119.623 119.800 0.004 0.000 2.377 61 Q HA 0.427 4.767 4.340 -0.000 0.000 0.271 61 Q C -2.369 173.633 176.000 0.003 0.000 1.077 61 Q CA -2.270 53.535 55.803 0.003 0.000 0.820 61 Q CB 1.567 30.307 28.738 0.004 0.000 1.347 61 Q HN 0.029 nan 8.270 nan 0.000 0.444 62 P HA 0.054 nan 4.420 nan 0.000 0.272 62 P C -0.780 176.518 177.300 -0.004 0.000 1.240 62 P CA -0.167 62.929 63.100 -0.007 0.000 0.791 62 P CB 0.579 32.269 31.700 -0.016 0.000 0.978 63 L N 1.162 122.382 121.223 -0.004 0.000 2.439 63 L HA 0.315 4.655 4.340 -0.000 0.000 0.261 63 L C 0.376 177.230 176.870 -0.026 0.000 1.153 63 L CA -0.648 54.191 54.840 -0.003 0.000 0.808 63 L CB 0.236 42.303 42.059 0.014 0.000 1.126 63 L HN 0.246 nan 8.230 nan 0.000 0.460 64 L N 3.882 125.088 121.223 -0.028 0.000 2.287 64 L HA 0.649 4.989 4.340 -0.000 0.000 0.287 64 L C -0.482 176.364 176.870 -0.040 0.000 1.022 64 L CA -0.349 54.473 54.840 -0.031 0.000 0.814 64 L CB 1.438 43.485 42.059 -0.020 0.000 1.217 64 L HN 0.481 nan 8.230 nan 0.000 0.420 65 V N 3.526 123.419 119.914 -0.035 0.000 3.160 65 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 65 V C -0.863 175.257 176.094 0.044 0.000 1.181 65 V CA -1.067 61.227 62.300 -0.011 0.000 1.047 65 V CB 2.201 34.011 31.823 -0.022 0.000 1.068 65 V HN 0.965 nan 8.190 nan 0.000 0.441 66 R N 0.613 121.167 120.500 0.091 0.000 2.837 66 R HA 0.792 5.132 4.340 -0.000 0.000 0.271 66 R C -3.179 173.223 176.300 0.170 0.000 0.993 66 R CA -2.043 54.124 56.100 0.111 0.000 0.931 66 R CB 1.857 32.186 30.300 0.049 0.000 1.206 66 R HN 0.475 nan 8.270 nan 0.000 0.474 67 P HA 0.067 nan 4.420 nan 0.000 0.271 67 P C -1.431 175.834 177.300 -0.058 0.000 1.220 67 P CA 0.008 63.095 63.100 -0.022 0.000 0.768 67 P CB 0.905 32.587 31.700 -0.030 0.000 0.848 68 Q N 2.805 122.533 119.800 -0.121 0.000 2.263 68 Q HA 0.533 4.873 4.340 -0.000 0.000 0.262 68 Q C 0.426 176.364 176.000 -0.103 0.000 0.984 68 Q CA 0.181 55.938 55.803 -0.078 0.000 0.813 68 Q CB 1.238 29.954 28.738 -0.036 0.000 1.299 68 Q HN 0.615 nan 8.270 nan 0.000 0.428 69 G N 3.510 112.262 108.800 -0.079 0.000 2.611 69 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 69 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 69 G C 0.214 175.050 174.900 -0.107 0.000 1.233 69 G CA 0.378 45.434 45.100 -0.073 0.000 0.993 69 G HN 0.702 nan 8.290 nan 0.000 0.553 70 D N 1.975 122.317 120.400 -0.096 0.000 2.355 70 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 70 D C 1.424 177.615 176.300 -0.180 0.000 1.004 70 D CA 1.519 55.453 54.000 -0.111 0.000 0.880 70 D CB 0.317 41.080 40.800 -0.063 0.000 0.911 70 D HN 0.669 nan 8.370 nan 0.000 0.528 71 G N -1.064 107.600 108.800 -0.227 0.000 3.377 71 G HA2 0.452 4.412 3.960 -0.000 0.000 0.182 71 G HA3 0.452 4.412 3.960 -0.000 0.000 0.182 71 G C -1.162 173.354 174.900 -0.639 0.000 1.166 71 G CA -0.340 44.551 45.100 -0.347 0.000 0.771 71 G HN 0.057 nan 8.290 nan 0.000 0.701 72 Y N -0.590 119.711 120.300 0.001 0.000 2.609 72 Y HA 0.685 5.235 4.550 -0.000 0.000 0.342 72 Y C -0.420 175.463 175.900 -0.029 0.000 1.058 72 Y CA -0.884 57.209 58.100 -0.012 0.000 1.055 72 Y CB 2.513 40.968 38.460 -0.008 0.000 1.292 72 Y HN 0.495 nan 8.280 nan 0.000 0.476 73 E N 1.666 121.941 120.200 0.124 0.000 2.256 73 E HA 0.342 4.692 4.350 -0.000 0.000 0.268 73 E C -1.607 174.969 176.600 -0.040 0.000 0.877 73 E CA -0.719 55.687 56.400 0.011 0.000 0.757 73 E CB 1.660 31.357 29.700 -0.004 0.000 1.183 73 E HN 0.673 nan 8.360 nan 0.000 0.418 74 L N 5.109 126.236 121.223 -0.160 0.000 2.499 74 L HA 0.032 4.372 4.340 -0.000 0.000 0.273 74 L C 0.253 177.049 176.870 -0.124 0.000 1.195 74 L CA 0.310 55.018 54.840 -0.219 0.000 0.882 74 L CB 1.075 42.849 42.059 -0.476 0.000 1.133 74 L HN 0.661 nan 8.230 nan 0.000 0.483 75 V N 4.112 123.976 119.914 -0.083 0.000 3.484 75 V HA 0.330 4.450 4.120 -0.000 0.000 0.252 75 V C 0.369 176.439 176.094 -0.041 0.000 1.282 75 V CA 0.673 62.944 62.300 -0.048 0.000 1.104 75 V CB 0.820 32.629 31.823 -0.025 0.000 0.868 75 V HN 0.834 nan 8.190 nan 0.000 0.457 76 A N -1.041 121.752 122.820 -0.045 0.000 2.589 76 A HA 0.648 4.968 4.320 -0.000 0.000 0.296 76 A C 0.353 177.925 177.584 -0.019 0.000 1.062 76 A CA 0.181 52.203 52.037 -0.025 0.000 0.686 76 A CB 1.235 20.227 19.000 -0.012 0.000 1.282 76 A HN 1.249 nan 8.150 nan 0.000 0.404 77 G N 1.077 109.878 108.800 0.001 0.000 2.288 77 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.205 77 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.205 77 G C 0.378 175.316 174.900 0.063 0.000 1.071 77 G CA 0.803 45.920 45.100 0.028 0.000 0.788 77 G HN 1.143 nan 8.290 nan 0.000 0.491 78 E N -0.017 120.215 120.200 0.053 0.000 2.058 78 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 78 E C 2.536 179.231 176.600 0.158 0.000 0.997 78 E CA 1.830 58.294 56.400 0.106 0.000 0.801 78 E CB -0.115 29.625 29.700 0.066 0.000 0.746 78 E HN 0.661 nan 8.360 nan 0.000 0.450 79 R N -0.516 120.040 120.500 0.095 0.000 2.075 79 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 79 R C 2.553 178.897 176.300 0.074 0.000 1.126 79 R CA 1.412 57.557 56.100 0.075 0.000 0.963 79 R CB -0.175 30.154 30.300 0.048 0.000 0.858 79 R HN 0.056 nan 8.270 nan 0.000 0.435 80 R N -0.424 120.124 120.500 0.080 0.000 2.081 80 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 80 R C 2.120 178.479 176.300 0.097 0.000 1.131 80 R CA 1.703 57.844 56.100 0.069 0.000 0.960 80 R CB -0.365 29.973 30.300 0.063 0.000 0.856 80 R HN 0.248 nan 8.270 nan 0.000 0.436 81 Y N 0.932 121.234 120.300 0.002 0.000 2.114 81 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 81 Y C 1.986 177.889 175.900 0.005 0.000 1.143 81 Y CA 1.767 59.869 58.100 0.003 0.000 1.135 81 Y CB -0.121 38.343 38.460 0.006 0.000 0.980 81 Y HN -0.044 nan 8.280 nan 0.000 0.499 82 R N -0.037 120.423 120.500 -0.068 0.000 2.115 82 R HA -0.065 4.274 4.340 -0.000 0.000 0.230 82 R C 2.442 178.668 176.300 -0.123 0.000 1.111 82 R CA 0.929 56.925 56.100 -0.172 0.000 0.976 82 R CB -0.526 29.764 30.300 -0.016 0.000 0.870 82 R HN 0.463 nan 8.270 nan 0.000 0.445 83 A N 1.247 124.034 122.820 -0.055 0.000 1.968 83 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 83 A C 2.339 179.887 177.584 -0.059 0.000 1.169 83 A CA 1.383 53.396 52.037 -0.040 0.000 0.638 83 A CB -0.382 18.612 19.000 -0.010 0.000 0.812 83 A HN 0.354 nan 8.150 nan 0.000 0.446 84 A N -0.151 122.624 122.820 -0.075 0.000 1.930 84 A HA -0.002 4.317 4.320 -0.000 0.000 0.217 84 A C 2.145 179.663 177.584 -0.110 0.000 1.175 84 A CA 1.374 53.367 52.037 -0.073 0.000 0.627 84 A CB -0.545 18.423 19.000 -0.054 0.000 0.815 84 A HN 0.460 nan 8.150 nan 0.000 0.443 85 L N -1.273 119.836 121.223 -0.191 0.000 2.017 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 85 L C 2.902 179.708 176.870 -0.108 0.000 1.073 85 L CA 1.594 56.323 54.840 -0.184 0.000 0.745 85 L CB -0.438 41.453 42.059 -0.281 0.000 0.894 85 L HN 0.415 nan 8.230 nan 0.000 0.432 86 M N -0.763 118.781 119.600 -0.093 0.000 2.149 86 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 86 M C 2.322 178.597 176.300 -0.043 0.000 1.064 86 M CA 1.892 57.158 55.300 -0.057 0.000 1.102 86 M CB -0.397 32.177 32.600 -0.043 0.000 1.369 86 M HN 0.341 nan 8.290 nan 0.000 0.408 87 A N -0.429 122.365 122.820 -0.043 0.000 2.172 87 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 87 A C 1.642 179.209 177.584 -0.029 0.000 1.154 87 A CA 1.187 53.205 52.037 -0.030 0.000 0.701 87 A CB -0.949 18.035 19.000 -0.027 0.000 0.789 87 A HN 0.699 nan 8.150 nan 0.000 0.465 88 G N -1.388 107.390 108.800 -0.036 0.000 2.147 88 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 88 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 88 G C 0.046 174.932 174.900 -0.025 0.000 1.005 88 G CA 0.263 45.345 45.100 -0.030 0.000 0.713 88 G HN 0.456 nan 8.290 nan 0.000 0.515 89 L N -0.359 120.847 121.223 -0.028 0.000 2.439 89 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 89 L C 1.777 178.637 176.870 -0.017 0.000 1.179 89 L CA -0.217 54.612 54.840 -0.020 0.000 0.828 89 L CB 0.746 42.794 42.059 -0.019 0.000 1.106 89 L HN 0.248 nan 8.230 nan 0.000 0.467 90 Q N 0.899 120.695 119.800 -0.008 0.000 2.259 90 Q HA 0.092 4.432 4.340 -0.000 0.000 0.201 90 Q C -0.238 175.765 176.000 0.006 0.000 0.938 90 Q CA 0.747 56.550 55.803 -0.001 0.000 0.872 90 Q CB 0.535 29.274 28.738 0.002 0.000 0.971 90 Q HN 0.638 nan 8.270 nan 0.000 0.494 91 E N 0.228 120.430 120.200 0.003 0.000 2.336 91 E HA 0.504 4.854 4.350 -0.000 0.000 0.267 91 E C -1.292 175.309 176.600 0.001 0.000 0.906 91 E CA -0.753 55.649 56.400 0.003 0.000 0.781 91 E CB 2.887 32.587 29.700 0.000 0.000 1.261 91 E HN -0.046 nan 8.360 nan 0.000 0.436 92 V N -1.468 118.446 119.914 -0.000 0.000 3.087 92 V HA 0.611 4.731 4.120 -0.000 0.000 0.306 92 V C -2.666 173.421 176.094 -0.013 0.000 1.187 92 V CA -2.046 60.254 62.300 0.001 0.000 0.999 92 V CB 1.371 33.206 31.823 0.020 0.000 1.049 92 V HN 0.592 nan 8.190 nan 0.000 0.431 93 P HA 0.716 nan 4.420 nan 0.000 0.271 93 P C -0.464 176.817 177.300 -0.032 0.000 1.218 93 P CA 0.135 63.222 63.100 -0.023 0.000 0.780 93 P CB 1.503 33.194 31.700 -0.014 0.000 0.901 94 A N 1.646 124.434 122.820 -0.054 0.000 2.610 94 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 94 A C -1.529 176.011 177.584 -0.073 0.000 1.086 94 A CA -0.581 51.414 52.037 -0.070 0.000 0.677 94 A CB 1.484 20.415 19.000 -0.116 0.000 1.278 94 A HN 0.287 nan 8.150 nan 0.000 0.414 95 V N 0.943 120.817 119.914 -0.066 0.000 2.487 95 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 95 V C -0.527 175.534 176.094 -0.055 0.000 1.028 95 V CA -0.548 61.721 62.300 -0.050 0.000 0.860 95 V CB 1.577 33.383 31.823 -0.028 0.000 0.991 95 V HN 0.728 nan 8.190 nan 0.000 0.427 96 V N 5.699 125.584 119.914 -0.049 0.000 2.427 96 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 96 V C -0.049 176.055 176.094 0.017 0.000 1.034 96 V CA -0.648 61.642 62.300 -0.016 0.000 0.893 96 V CB 1.580 33.404 31.823 0.001 0.000 0.982 96 V HN 0.746 nan 8.190 nan 0.000 0.452 97 K N 2.228 122.647 120.400 0.031 0.000 2.498 97 K HA 0.415 4.735 4.320 -0.000 0.000 0.254 97 K C -1.609 175.012 176.600 0.035 0.000 0.933 97 K CA -0.820 55.483 56.287 0.026 0.000 0.806 97 K CB 2.526 35.034 32.500 0.013 0.000 1.301 97 K HN 0.542 nan 8.250 nan 0.000 0.432 98 D N 2.997 123.414 120.400 0.029 0.000 2.352 98 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 98 D C -0.212 176.098 176.300 0.017 0.000 1.224 98 D CA 0.065 54.080 54.000 0.025 0.000 0.879 98 D CB 0.346 41.158 40.800 0.020 0.000 1.057 98 D HN 0.201 nan 8.370 nan 0.000 0.491 99 L N 1.665 122.898 121.223 0.015 0.000 2.365 99 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 99 L C 1.023 177.897 176.870 0.007 0.000 1.000 99 L CA -0.948 53.898 54.840 0.010 0.000 0.819 99 L CB 1.986 44.050 42.059 0.009 0.000 1.284 99 L HN 0.253 nan 8.230 nan 0.000 0.418 100 T N -3.185 111.372 114.554 0.005 0.000 2.788 100 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 100 T C 0.634 175.335 174.700 0.002 0.000 1.007 100 T CA -0.619 61.482 62.100 0.003 0.000 1.005 100 T CB 1.028 69.897 68.868 0.002 0.000 1.012 100 T HN 0.504 nan 8.240 nan 0.000 0.530 101 D N 0.139 120.539 120.400 0.000 0.000 2.149 101 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 101 D C 2.274 178.575 176.300 0.001 0.000 0.990 101 D CA 0.956 54.956 54.000 -0.000 0.000 0.839 101 D CB -0.075 40.725 40.800 -0.001 0.000 0.948 101 D HN 0.373 nan 8.370 nan 0.000 0.460 102 R N 0.813 121.315 120.500 0.003 0.000 2.075 102 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 102 R C 2.106 178.409 176.300 0.005 0.000 1.126 102 R CA 0.757 56.859 56.100 0.004 0.000 0.963 102 R CB -0.595 29.708 30.300 0.005 0.000 0.858 102 R HN 0.470 nan 8.270 nan 0.000 0.435 103 E N 0.499 120.701 120.200 0.005 0.000 2.150 103 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 103 E C 1.941 178.544 176.600 0.004 0.000 0.985 103 E CA 1.021 57.424 56.400 0.005 0.000 0.814 103 E CB -0.066 29.637 29.700 0.005 0.000 0.752 103 E HN 0.295 nan 8.360 nan 0.000 0.466 104 A N 1.464 124.285 122.820 0.002 0.000 1.929 104 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 104 A C 2.150 179.734 177.584 0.000 0.000 1.176 104 A CA 0.662 52.699 52.037 -0.000 0.000 0.628 104 A CB -0.484 18.514 19.000 -0.003 0.000 0.816 104 A HN 0.196 nan 8.150 nan 0.000 0.444 105 L N -0.569 120.655 121.223 0.002 0.000 2.027 105 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 105 L C 2.648 179.523 176.870 0.009 0.000 1.074 105 L CA 2.169 57.012 54.840 0.004 0.000 0.745 105 L CB -0.354 41.709 42.059 0.005 0.000 0.898 105 L HN 0.680 nan 8.230 nan 0.000 0.433 106 E N 0.062 120.269 120.200 0.011 0.000 2.085 106 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 106 E C 2.342 178.951 176.600 0.016 0.000 0.994 106 E CA 1.258 57.668 56.400 0.016 0.000 0.801 106 E CB -0.088 29.620 29.700 0.014 0.000 0.743 106 E HN 0.516 nan 8.360 nan 0.000 0.453 107 L N 0.342 121.571 121.223 0.010 0.000 2.017 107 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 107 L C 2.720 179.595 176.870 0.009 0.000 1.073 107 L CA 1.116 55.962 54.840 0.009 0.000 0.745 107 L CB -0.531 41.530 42.059 0.004 0.000 0.894 107 L HN 0.262 nan 8.230 nan 0.000 0.432 108 A N 0.109 122.932 122.820 0.005 0.000 1.908 108 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 108 A C 2.219 179.808 177.584 0.008 0.000 1.181 108 A CA 1.573 53.612 52.037 0.003 0.000 0.627 108 A CB -0.733 18.266 19.000 -0.001 0.000 0.818 108 A HN 0.366 nan 8.150 nan 0.000 0.445 109 L N -0.776 120.455 121.223 0.013 0.000 2.046 109 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 109 L C 2.533 179.420 176.870 0.029 0.000 1.077 109 L CA 1.070 55.921 54.840 0.019 0.000 0.747 109 L CB -0.528 41.548 42.059 0.028 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 V N 0.612 120.547 119.914 0.034 0.000 2.358 110 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 110 V C 2.527 178.640 176.094 0.032 0.000 1.047 110 V CA 2.106 64.432 62.300 0.042 0.000 1.035 110 V CB -0.622 31.223 31.823 0.036 0.000 0.658 110 V HN 0.655 nan 8.190 nan 0.000 0.452 111 E N 0.238 120.450 120.200 0.020 0.000 2.150 111 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 111 E C 2.074 178.681 176.600 0.013 0.000 0.985 111 E CA 1.579 57.988 56.400 0.015 0.000 0.814 111 E CB -0.493 29.213 29.700 0.010 0.000 0.752 111 E HN 0.594 nan 8.360 nan 0.000 0.466 112 N N 0.975 119.680 118.700 0.009 0.000 2.142 112 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 112 N C 1.850 177.358 175.510 -0.003 0.000 1.023 112 N CA 0.931 53.981 53.050 0.001 0.000 0.852 112 N CB -0.041 38.443 38.487 -0.005 0.000 0.998 112 N HN 0.277 nan 8.380 nan 0.000 0.424 113 L N 0.680 121.906 121.223 0.006 0.000 2.549 113 L HA -0.083 4.257 4.340 -0.000 0.000 0.229 113 L C 2.097 178.984 176.870 0.029 0.000 1.158 113 L CA 0.492 55.337 54.840 0.009 0.000 0.842 113 L CB -0.038 42.057 42.059 0.061 0.000 0.952 113 L HN 0.171 nan 8.230 nan 0.000 0.452 114 Q N 0.093 119.908 119.800 0.025 0.000 2.396 114 Q HA 0.065 4.405 4.340 -0.000 0.000 0.209 114 Q C 0.657 176.666 176.000 0.015 0.000 0.906 114 Q CA 0.190 56.008 55.803 0.025 0.000 0.927 114 Q CB 0.392 29.144 28.738 0.023 0.000 1.069 114 Q HN 0.286 nan 8.270 nan 0.000 0.523 115 R N 0.746 121.251 120.500 0.008 0.000 2.734 115 R HA 0.017 4.357 4.340 -0.000 0.000 0.266 115 R C 0.410 176.712 176.300 0.002 0.000 1.044 115 R CA 0.133 56.236 56.100 0.004 0.000 1.128 115 R CB 0.315 30.616 30.300 0.002 0.000 1.010 115 R HN 0.186 nan 8.270 nan 0.000 0.461 116 E N 1.090 121.291 120.200 0.002 0.000 2.476 116 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 116 E C -0.012 176.587 176.600 -0.002 0.000 1.064 116 E CA 0.453 56.853 56.400 -0.000 0.000 0.866 116 E CB 0.208 29.907 29.700 -0.002 0.000 0.952 116 E HN 0.447 nan 8.360 nan 0.000 0.492 117 D N -0.191 120.208 120.400 -0.002 0.000 2.350 117 D HA 0.082 4.722 4.640 -0.000 0.000 0.213 117 D C 0.426 176.722 176.300 -0.008 0.000 1.031 117 D CA 0.150 54.149 54.000 -0.002 0.000 0.861 117 D CB 0.502 41.303 40.800 0.002 0.000 0.926 117 D HN 0.124 nan 8.370 nan 0.000 0.520 118 L N 0.954 122.168 121.223 -0.015 0.000 2.350 118 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 118 L C 0.905 177.759 176.870 -0.027 0.000 1.099 118 L CA -0.534 54.289 54.840 -0.028 0.000 0.808 118 L CB 1.478 43.507 42.059 -0.050 0.000 1.149 118 L HN -0.089 nan 8.230 nan 0.000 0.442 119 S N 2.066 117.747 115.700 -0.031 0.000 2.672 119 S HA 0.383 4.853 4.470 -0.000 0.000 0.276 119 S C -1.727 172.849 174.600 -0.041 0.000 1.207 119 S CA -1.236 56.950 58.200 -0.025 0.000 1.002 119 S CB 1.362 64.550 63.200 -0.019 0.000 0.998 119 S HN 0.493 nan 8.310 nan 0.000 0.542 120 P HA -0.043 nan 4.420 nan 0.000 0.222 120 P C 1.404 178.671 177.300 -0.055 0.000 1.147 120 P CA 0.546 63.625 63.100 -0.036 0.000 0.790 120 P CB -0.187 31.509 31.700 -0.007 0.000 0.780 121 V N 0.905 120.793 119.914 -0.044 0.000 2.379 121 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 121 V C 2.529 178.578 176.094 -0.076 0.000 1.044 121 V CA 1.754 64.027 62.300 -0.045 0.000 1.036 121 V CB -1.191 30.616 31.823 -0.026 0.000 0.664 121 V HN 0.139 nan 8.190 nan 0.000 0.453 122 E N 0.591 120.742 120.200 -0.081 0.000 2.106 122 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 122 E C 2.205 178.698 176.600 -0.179 0.000 0.984 122 E CA 1.457 57.798 56.400 -0.098 0.000 0.806 122 E CB -0.153 29.503 29.700 -0.073 0.000 0.750 122 E HN 0.868 nan 8.360 nan 0.000 0.458 123 E N 1.194 121.248 120.200 -0.245 0.000 2.150 123 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 123 E C 2.078 178.222 176.600 -0.759 0.000 0.985 123 E CA 0.976 57.073 56.400 -0.504 0.000 0.814 123 E CB -0.148 29.275 29.700 -0.462 0.000 0.752 123 E HN 0.169 nan 8.360 nan 0.000 0.466 124 A N 1.941 124.531 122.820 -0.382 0.000 1.877 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 124 A C 2.293 179.803 177.584 -0.124 0.000 1.186 124 A CA 1.575 53.497 52.037 -0.192 0.000 0.620 124 A CB -0.492 18.477 19.000 -0.052 0.000 0.822 124 A HN 0.191 nan 8.150 nan 0.000 0.443 125 R N -0.843 119.588 120.500 -0.114 0.000 2.096 125 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 125 R C 2.344 178.609 176.300 -0.057 0.000 1.127 125 R CA 1.053 57.117 56.100 -0.058 0.000 0.968 125 R CB -0.585 29.686 30.300 -0.049 0.000 0.861 125 R HN 0.541 nan 8.270 nan 0.000 0.440 126 G N 0.090 108.810 108.800 -0.134 0.000 2.418 126 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 126 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 126 G C 1.188 176.116 174.900 0.046 0.000 1.158 126 G CA 0.517 45.567 45.100 -0.083 0.000 0.771 126 G HN 0.353 nan 8.290 nan 0.000 0.545 127 Y N 0.213 120.515 120.300 0.004 0.000 2.181 127 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 127 Y C 3.137 179.039 175.900 0.003 0.000 1.146 127 Y CA 1.164 59.266 58.100 0.003 0.000 1.164 127 Y CB -0.102 38.360 38.460 0.004 0.000 0.982 127 Y HN 0.242 nan 8.280 nan 0.000 0.515 128 Q N 0.639 120.532 119.800 0.156 0.000 2.084 128 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 128 Q C 2.402 178.439 176.000 0.062 0.000 0.978 128 Q CA 1.354 57.210 55.803 0.089 0.000 0.844 128 Q CB -0.198 28.573 28.738 0.056 0.000 0.898 128 Q HN 0.472 nan 8.270 nan 0.000 0.426 129 A N 0.673 123.525 122.820 0.053 0.000 1.902 129 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 129 A C 2.030 179.640 177.584 0.044 0.000 1.181 129 A CA 1.084 53.144 52.037 0.037 0.000 0.623 129 A CB -0.661 18.354 19.000 0.026 0.000 0.818 129 A HN 0.449 nan 8.150 nan 0.000 0.443 130 L N -0.643 120.619 121.223 0.065 0.000 2.046 130 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 130 L C 2.569 179.464 176.870 0.042 0.000 1.077 130 L CA 0.982 55.857 54.840 0.058 0.000 0.747 130 L CB -0.468 41.640 42.059 0.082 0.000 0.896 130 L HN 0.394 nan 8.230 nan 0.000 0.432 131 L N -0.546 120.705 121.223 0.048 0.000 2.017 131 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 131 L C 2.445 179.329 176.870 0.024 0.000 1.073 131 L CA 1.371 56.229 54.840 0.031 0.000 0.745 131 L CB -0.513 41.568 42.059 0.036 0.000 0.894 131 L HN 0.288 nan 8.230 nan 0.000 0.432 132 E N -0.262 119.954 120.200 0.027 0.000 2.209 132 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 132 E C 2.077 178.687 176.600 0.016 0.000 0.993 132 E CA 1.059 57.471 56.400 0.020 0.000 0.819 132 E CB -0.080 29.631 29.700 0.020 0.000 0.745 132 E HN 0.512 nan 8.360 nan 0.000 0.477 133 M N -1.051 118.560 119.600 0.018 0.000 2.618 133 M HA 0.062 4.542 4.480 -0.000 0.000 0.240 133 M C 1.169 177.475 176.300 0.011 0.000 1.123 133 M CA 0.771 56.080 55.300 0.014 0.000 1.060 133 M CB 0.760 33.370 32.600 0.016 0.000 1.535 133 M HN 0.328 nan 8.290 nan 0.000 0.507 134 G N 0.204 109.010 108.800 0.011 0.000 2.211 134 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.201 134 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.201 134 G C -0.199 174.704 174.900 0.006 0.000 0.997 134 G CA -0.674 44.431 45.100 0.007 0.000 0.652 134 G HN 0.223 nan 8.290 nan 0.000 0.500 135 L N 1.616 122.843 121.223 0.007 0.000 2.417 135 L HA 0.659 4.999 4.340 -0.000 0.000 0.268 135 L C 1.213 178.082 176.870 -0.002 0.000 1.158 135 L CA 0.473 55.314 54.840 0.002 0.000 0.819 135 L CB 1.182 43.243 42.059 0.004 0.000 1.112 135 L HN 0.166 nan 8.230 nan 0.000 0.458 136 T N 0.018 114.566 114.554 -0.010 0.000 2.874 136 T HA 0.140 4.490 4.350 -0.000 0.000 0.281 136 T C 1.034 175.716 174.700 -0.030 0.000 0.994 136 T CA -0.295 61.795 62.100 -0.015 0.000 1.015 136 T CB 0.800 69.659 68.868 -0.016 0.000 1.028 136 T HN 0.672 nan 8.240 nan 0.000 0.523 137 Q N 0.525 120.304 119.800 -0.035 0.000 2.096 137 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 137 Q C 2.059 178.011 176.000 -0.080 0.000 0.982 137 Q CA 1.435 57.201 55.803 -0.062 0.000 0.850 137 Q CB -0.012 28.695 28.738 -0.052 0.000 0.901 137 Q HN 0.639 nan 8.270 nan 0.000 0.422 138 E N 0.875 121.041 120.200 -0.056 0.000 2.106 138 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 138 E C 1.635 178.203 176.600 -0.053 0.000 0.984 138 E CA 1.045 57.413 56.400 -0.053 0.000 0.806 138 E CB 0.174 29.853 29.700 -0.036 0.000 0.750 138 E HN 0.407 nan 8.360 nan 0.000 0.458 139 E N -0.226 119.949 120.200 -0.042 0.000 2.106 139 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 139 E C 2.207 178.780 176.600 -0.044 0.000 0.984 139 E CA 0.938 57.317 56.400 -0.034 0.000 0.806 139 E CB 0.142 29.829 29.700 -0.021 0.000 0.750 139 E HN 0.046 nan 8.360 nan 0.000 0.458 140 V N 1.428 121.303 119.914 -0.064 0.000 2.295 140 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 140 V C 2.338 178.351 176.094 -0.134 0.000 1.049 140 V CA 1.919 64.167 62.300 -0.088 0.000 1.024 140 V CB -0.775 30.967 31.823 -0.135 0.000 0.648 140 V HN 0.339 nan 8.190 nan 0.000 0.447 141 A N -0.128 122.594 122.820 -0.164 0.000 1.883 141 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 141 A C 2.382 179.916 177.584 -0.083 0.000 1.186 141 A CA 1.995 53.939 52.037 -0.156 0.000 0.624 141 A CB -0.546 18.374 19.000 -0.133 0.000 0.822 141 A HN 0.500 nan 8.150 nan 0.000 0.444 142 R N -1.088 119.377 120.500 -0.058 0.000 2.096 142 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 142 R C 2.361 178.648 176.300 -0.022 0.000 1.127 142 R CA 1.110 57.190 56.100 -0.034 0.000 0.968 142 R CB -0.269 30.015 30.300 -0.026 0.000 0.861 142 R HN 0.397 nan 8.270 nan 0.000 0.440 143 R N 0.425 120.912 120.500 -0.020 0.000 2.092 143 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 143 R C 2.191 178.497 176.300 0.011 0.000 1.119 143 R CA 1.518 57.617 56.100 -0.002 0.000 0.970 143 R CB -0.462 29.841 30.300 0.006 0.000 0.864 143 R HN 0.273 nan 8.270 nan 0.000 0.440 144 V N -3.201 116.719 119.914 0.010 0.000 3.647 144 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 144 V C 0.969 177.078 176.094 0.025 0.000 1.314 144 V CA 0.506 62.830 62.300 0.040 0.000 1.125 144 V CB -0.104 31.779 31.823 0.100 0.000 0.907 144 V HN 0.377 nan 8.190 nan 0.000 0.434 145 G N 0.641 109.441 108.800 0.001 0.000 2.256 145 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.272 145 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.272 145 G C -0.116 174.782 174.900 -0.003 0.000 1.076 145 G CA 0.606 45.706 45.100 -0.000 0.000 0.882 145 G HN 0.690 nan 8.290 nan 0.000 0.497 146 K N -0.814 119.572 120.400 -0.023 0.000 2.480 146 K HA 0.801 5.120 4.320 -0.000 0.000 0.258 146 K C 0.321 176.890 176.600 -0.051 0.000 0.990 146 K CA -0.466 55.804 56.287 -0.028 0.000 0.857 146 K CB 1.957 34.443 32.500 -0.023 0.000 1.384 146 K HN 0.626 nan 8.250 nan 0.000 0.446 147 A N 0.893 123.688 122.820 -0.041 0.000 2.407 147 A HA 0.142 4.462 4.320 -0.000 0.000 0.248 147 A C 1.153 178.695 177.584 -0.069 0.000 1.082 147 A CA -0.025 51.985 52.037 -0.044 0.000 0.785 147 A CB 0.488 19.472 19.000 -0.027 0.000 1.020 147 A HN 0.906 nan 8.150 nan 0.000 0.489 148 R N 0.922 121.383 120.500 -0.065 0.000 2.105 148 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 148 R C 2.222 178.482 176.300 -0.066 0.000 1.135 148 R CA 2.243 58.297 56.100 -0.077 0.000 0.967 148 R CB -0.315 29.953 30.300 -0.054 0.000 0.861 148 R HN 0.940 nan 8.270 nan 0.000 0.442 149 S N -0.704 114.971 115.700 -0.041 0.000 2.382 149 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 149 S C 1.890 176.478 174.600 -0.020 0.000 1.027 149 S CA 1.734 59.920 58.200 -0.025 0.000 0.991 149 S CB -0.573 62.619 63.200 -0.014 0.000 0.823 149 S HN 0.329 nan 8.310 nan 0.000 0.469 150 T N 2.261 116.800 114.554 -0.026 0.000 2.746 150 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 150 T C 1.907 176.605 174.700 -0.002 0.000 1.039 150 T CA 1.417 63.516 62.100 -0.001 0.000 1.142 150 T CB -0.591 68.278 68.868 0.001 0.000 0.866 150 T HN 0.294 nan 8.240 nan 0.000 0.444 151 V N 1.605 121.447 119.914 -0.121 0.000 2.307 151 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 151 V C 2.881 178.952 176.094 -0.039 0.000 1.045 151 V CA 1.670 63.822 62.300 -0.247 0.000 1.024 151 V CB -1.182 30.364 31.823 -0.461 0.000 0.651 151 V HN 0.525 nan 8.190 nan 0.000 0.449 152 A N 0.297 123.096 122.820 -0.034 0.000 1.877 152 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 152 A C 2.029 179.634 177.584 0.034 0.000 1.186 152 A CA 2.319 54.358 52.037 0.003 0.000 0.620 152 A CB -0.801 18.194 19.000 -0.008 0.000 0.822 152 A HN 0.590 nan 8.150 nan 0.000 0.443 153 N N 0.216 118.936 118.700 0.034 0.000 2.166 153 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 153 N C 1.797 177.348 175.510 0.068 0.000 1.019 153 N CA 1.590 54.666 53.050 0.043 0.000 0.856 153 N CB -0.380 38.129 38.487 0.036 0.000 0.993 153 N HN 0.470 nan 8.380 nan 0.000 0.426 154 A N 0.514 123.402 122.820 0.114 0.000 1.902 154 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 154 A C 2.140 179.795 177.584 0.120 0.000 1.181 154 A CA 0.974 53.099 52.037 0.146 0.000 0.623 154 A CB -0.768 18.413 19.000 0.301 0.000 0.818 154 A HN 0.249 nan 8.150 nan 0.000 0.443 155 L N -1.096 120.210 121.223 0.138 0.000 2.131 155 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 155 L C 2.770 179.676 176.870 0.059 0.000 1.092 155 L CA 1.299 56.199 54.840 0.100 0.000 0.759 155 L CB -0.449 41.665 42.059 0.092 0.000 0.903 155 L HN 0.355 nan 8.230 nan 0.000 0.435 156 R N -0.033 120.498 120.500 0.052 0.000 2.127 156 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 156 R C 2.263 178.583 176.300 0.034 0.000 1.134 156 R CA 1.085 57.208 56.100 0.038 0.000 0.975 156 R CB -0.374 29.946 30.300 0.033 0.000 0.865 156 R HN 0.335 nan 8.270 nan 0.000 0.447 157 L N 0.644 121.888 121.223 0.036 0.000 2.127 157 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 157 L C 1.984 178.867 176.870 0.022 0.000 1.089 157 L CA 1.070 55.926 54.840 0.027 0.000 0.757 157 L CB -0.377 41.696 42.059 0.023 0.000 0.899 157 L HN 0.257 nan 8.230 nan 0.000 0.434 158 L N 0.010 121.247 121.223 0.023 0.000 2.549 158 L HA -0.160 4.180 4.340 -0.000 0.000 0.229 158 L C 2.312 179.193 176.870 0.019 0.000 1.158 158 L CA 0.595 55.446 54.840 0.018 0.000 0.842 158 L CB -0.453 41.617 42.059 0.020 0.000 0.952 158 L HN 0.527 nan 8.230 nan 0.000 0.452 159 Q N -0.290 119.523 119.800 0.022 0.000 2.360 159 Q HA 0.150 4.490 4.340 -0.000 0.000 0.202 159 Q C 0.688 176.701 176.000 0.021 0.000 0.915 159 Q CA -0.019 55.797 55.803 0.021 0.000 0.943 159 Q CB 0.190 28.942 28.738 0.022 0.000 1.064 159 Q HN 0.435 nan 8.270 nan 0.000 0.511 160 L N 3.280 124.515 121.223 0.021 0.000 2.436 160 L HA 0.303 4.643 4.340 -0.000 0.000 0.265 160 L C -1.859 175.022 176.870 0.018 0.000 1.168 160 L CA -2.135 52.718 54.840 0.021 0.000 0.815 160 L CB 0.178 42.250 42.059 0.021 0.000 1.109 160 L HN 0.047 nan 8.230 nan 0.000 0.462 161 P HA 0.122 nan 4.420 nan 0.000 0.272 161 P C -2.370 174.936 177.300 0.010 0.000 1.223 161 P CA -1.428 61.682 63.100 0.016 0.000 0.784 161 P CB 0.377 32.089 31.700 0.020 0.000 0.923 162 P HA -0.230 nan 4.420 nan 0.000 0.216 162 P C 1.507 178.808 177.300 0.001 0.000 1.157 162 P CA 1.825 64.928 63.100 0.004 0.000 0.880 162 P CB -0.133 31.569 31.700 0.004 0.000 0.791 163 E N -0.400 119.800 120.200 0.001 0.000 2.268 163 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 163 E C 1.880 178.475 176.600 -0.009 0.000 0.995 163 E CA 1.461 57.858 56.400 -0.005 0.000 0.836 163 E CB -1.128 28.569 29.700 -0.005 0.000 0.763 163 E HN 0.211 nan 8.360 nan 0.000 0.491 164 A N 1.887 124.704 122.820 -0.004 0.000 1.897 164 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 164 A C 2.435 180.018 177.584 -0.003 0.000 1.181 164 A CA 0.690 52.723 52.037 -0.006 0.000 0.620 164 A CB -0.612 18.390 19.000 0.003 0.000 0.821 164 A HN 0.190 nan 8.150 nan 0.000 0.443 165 L N -0.560 120.663 121.223 0.001 0.000 2.083 165 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 165 L C 2.574 179.442 176.870 -0.003 0.000 1.083 165 L CA 1.094 55.935 54.840 0.001 0.000 0.752 165 L CB -0.508 41.551 42.059 0.000 0.000 0.899 165 L HN 0.341 nan 8.230 nan 0.000 0.433 166 E N 0.329 120.526 120.200 -0.006 0.000 2.106 166 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 166 E C 2.304 178.898 176.600 -0.010 0.000 0.984 166 E CA 1.307 57.703 56.400 -0.008 0.000 0.806 166 E CB -0.087 29.608 29.700 -0.008 0.000 0.750 166 E HN 0.445 nan 8.360 nan 0.000 0.458 167 A N 1.321 124.132 122.820 -0.015 0.000 1.933 167 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 167 A C 2.287 179.863 177.584 -0.013 0.000 1.175 167 A CA 0.866 52.890 52.037 -0.023 0.000 0.628 167 A CB -0.594 18.384 19.000 -0.038 0.000 0.814 167 A HN 0.228 nan 8.150 nan 0.000 0.444 168 L N -0.452 120.769 121.223 -0.003 0.000 2.005 168 L HA -0.169 4.170 4.340 -0.000 0.000 0.207 168 L C 2.604 179.478 176.870 0.006 0.000 1.072 168 L CA 1.794 56.639 54.840 0.009 0.000 0.744 168 L CB -0.447 41.620 42.059 0.014 0.000 0.895 168 L HN 0.499 nan 8.230 nan 0.000 0.433 169 E N -0.240 119.960 120.200 0.000 0.000 2.110 169 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 169 E C 2.040 178.640 176.600 0.001 0.000 0.988 169 E CA 0.951 57.350 56.400 -0.001 0.000 0.804 169 E CB -0.087 29.611 29.700 -0.004 0.000 0.745 169 E HN 0.510 nan 8.360 nan 0.000 0.458 170 R N -0.283 120.216 120.500 -0.002 0.000 2.307 170 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 170 R C 1.174 177.474 176.300 0.000 0.000 1.000 170 R CA 0.515 56.614 56.100 -0.002 0.000 1.023 170 R CB 0.159 30.454 30.300 -0.007 0.000 0.908 170 R HN 0.257 nan 8.270 nan 0.000 0.473 171 G N 1.323 110.126 108.800 0.003 0.000 2.147 171 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 171 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 171 G C 0.433 175.335 174.900 0.004 0.000 1.005 171 G CA 0.451 45.557 45.100 0.009 0.000 0.713 171 G HN 0.456 nan 8.290 nan 0.000 0.515 172 E N -0.627 119.566 120.200 -0.011 0.000 2.371 172 E HA 0.272 4.622 4.350 -0.000 0.000 0.194 172 E C 1.440 178.006 176.600 -0.057 0.000 1.012 172 E CA 1.026 57.406 56.400 -0.034 0.000 0.860 172 E CB 0.211 29.883 29.700 -0.046 0.000 0.811 172 E HN 0.907 nan 8.360 nan 0.000 0.502 173 I N -2.927 117.631 120.570 -0.020 0.000 3.095 173 I HA 0.421 4.591 4.170 -0.000 0.000 0.310 173 I C -0.179 176.037 176.117 0.166 0.000 1.196 173 I CA -1.200 60.110 61.300 0.016 0.000 0.985 173 I CB 2.235 40.184 38.000 -0.085 0.000 1.250 173 I HN -0.258 nan 8.210 nan 0.000 0.446 174 T N 0.098 114.884 114.554 0.388 0.000 2.936 174 T HA 0.644 4.994 4.350 -0.000 0.000 0.282 174 T C 1.079 175.832 174.700 0.088 0.000 1.003 174 T CA -0.115 62.078 62.100 0.155 0.000 1.005 174 T CB 1.713 70.607 68.868 0.044 0.000 1.097 174 T HN 0.907 nan 8.240 nan 0.000 0.532 175 A N 0.631 123.469 122.820 0.030 0.000 2.024 175 A HA 0.151 4.471 4.320 -0.000 0.000 0.220 175 A C 2.350 179.933 177.584 -0.002 0.000 1.164 175 A CA 1.872 53.920 52.037 0.018 0.000 0.643 175 A CB -1.662 17.344 19.000 0.009 0.000 0.806 175 A HN 1.105 nan 8.150 nan 0.000 0.451 176 G N -1.242 107.523 108.800 -0.059 0.000 2.421 176 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 176 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 176 G C 1.490 176.330 174.900 -0.099 0.000 1.171 176 G CA 1.027 46.059 45.100 -0.114 0.000 0.775 176 G HN 0.658 nan 8.290 nan 0.000 0.543 177 H N 0.932 119.998 119.070 -0.007 0.000 2.352 177 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 177 H C 2.963 178.285 175.328 -0.009 0.000 1.097 177 H CA 1.327 57.367 56.048 -0.013 0.000 1.311 177 H CB -0.541 29.208 29.762 -0.021 0.000 1.377 177 H HN 0.385 nan 8.280 nan 0.000 0.504 178 A N 1.524 124.417 122.820 0.121 0.000 1.902 178 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 178 A C 2.522 180.135 177.584 0.047 0.000 1.181 178 A CA 1.407 53.485 52.037 0.068 0.000 0.623 178 A CB -0.381 18.649 19.000 0.050 0.000 0.818 178 A HN 0.335 nan 8.150 nan 0.000 0.443 179 R N -0.577 119.943 120.500 0.033 0.000 2.092 179 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 179 R C 2.463 178.780 176.300 0.028 0.000 1.119 179 R CA 1.048 57.162 56.100 0.024 0.000 0.970 179 R CB -0.460 29.846 30.300 0.010 0.000 0.864 179 R HN 0.515 nan 8.270 nan 0.000 0.440 180 A N 1.543 124.382 122.820 0.033 0.000 1.877 180 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 180 A C 2.178 179.793 177.584 0.050 0.000 1.186 180 A CA 1.137 53.198 52.037 0.040 0.000 0.620 180 A CB -0.545 18.487 19.000 0.053 0.000 0.822 180 A HN 0.174 nan 8.150 nan 0.000 0.443 181 L N -0.653 120.602 121.223 0.054 0.000 2.191 181 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 181 L C 2.306 179.206 176.870 0.049 0.000 1.103 181 L CA 0.651 55.522 54.840 0.051 0.000 0.769 181 L CB -0.424 41.660 42.059 0.042 0.000 0.908 181 L HN 0.368 nan 8.230 nan 0.000 0.438 182 L N -0.900 120.348 121.223 0.042 0.000 2.376 182 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 182 L C 2.376 179.268 176.870 0.037 0.000 1.133 182 L CA 0.830 55.692 54.840 0.037 0.000 0.816 182 L CB -0.182 41.895 42.059 0.031 0.000 0.933 182 L HN 0.364 nan 8.230 nan 0.000 0.449 183 M N -0.846 118.778 119.600 0.040 0.000 2.506 183 M HA 0.031 4.511 4.480 -0.000 0.000 0.260 183 M C 0.614 176.943 176.300 0.048 0.000 1.104 183 M CA 0.655 55.978 55.300 0.039 0.000 1.112 183 M CB 0.113 32.735 32.600 0.037 0.000 1.401 183 M HN 0.111 nan 8.290 nan 0.000 0.473 184 L N 0.748 122.007 121.223 0.060 0.000 2.439 184 L HA 0.175 4.515 4.340 -0.000 0.000 0.261 184 L C 0.726 177.632 176.870 0.061 0.000 1.153 184 L CA -0.682 54.203 54.840 0.075 0.000 0.808 184 L CB 0.420 42.545 42.059 0.110 0.000 1.126 184 L HN 0.050 nan 8.230 nan 0.000 0.460 185 E N 1.839 122.073 120.200 0.056 0.000 2.392 185 E HA 0.044 4.394 4.350 -0.000 0.000 0.264 185 E C -1.636 174.993 176.600 0.048 0.000 1.024 185 E CA -1.545 54.880 56.400 0.041 0.000 0.903 185 E CB 0.645 30.362 29.700 0.028 0.000 0.963 185 E HN 0.325 nan 8.360 nan 0.000 0.432 186 P HA -0.253 nan 4.420 nan 0.000 0.217 186 P C 1.039 178.367 177.300 0.046 0.000 1.162 186 P CA 1.734 64.857 63.100 0.039 0.000 0.901 186 P CB 0.163 31.880 31.700 0.028 0.000 0.793 187 E N -1.083 119.140 120.200 0.039 0.000 2.515 187 E HA -0.148 4.202 4.350 -0.000 0.000 0.201 187 E C 0.351 176.988 176.600 0.062 0.000 1.071 187 E CA 1.078 57.502 56.400 0.040 0.000 0.880 187 E CB -0.760 28.952 29.700 0.020 0.000 0.828 187 E HN 0.306 nan 8.360 nan 0.000 0.540 188 D N 0.495 120.948 120.400 0.088 0.000 2.441 188 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 188 D C 1.621 178.057 176.300 0.226 0.000 1.102 188 D CA -0.137 53.959 54.000 0.159 0.000 0.840 188 D CB 0.146 41.027 40.800 0.134 0.000 0.990 188 D HN 0.121 nan 8.370 nan 0.000 0.505 189 R N 0.403 120.986 120.500 0.138 0.000 2.073 189 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 189 R C 2.226 178.580 176.300 0.089 0.000 1.134 189 R CA 0.843 57.006 56.100 0.105 0.000 0.952 189 R CB -0.222 30.118 30.300 0.066 0.000 0.850 189 R HN 0.156 nan 8.270 nan 0.000 0.433 190 L N -0.938 120.342 121.223 0.095 0.000 2.042 190 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 190 L C 2.382 179.297 176.870 0.076 0.000 1.076 190 L CA 1.382 56.263 54.840 0.068 0.000 0.749 190 L CB -0.529 41.574 42.059 0.073 0.000 0.893 190 L HN 0.382 nan 8.230 nan 0.000 0.432 191 W N 1.081 122.381 121.300 -0.001 0.000 2.335 191 W HA -0.168 4.492 4.660 -0.000 0.000 0.311 191 W C 2.297 178.815 176.519 -0.003 0.000 1.213 191 W CA 1.777 59.121 57.345 -0.002 0.000 1.274 191 W CB -0.645 28.815 29.460 0.000 0.000 1.148 191 W HN 0.071 nan 8.180 nan 0.000 0.498 192 G N 0.872 109.614 108.800 -0.097 0.000 2.432 192 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 192 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 192 G C 1.602 176.325 174.900 -0.294 0.000 1.135 192 G CA 0.984 45.897 45.100 -0.312 0.000 0.767 192 G HN 0.377 nan 8.290 nan 0.000 0.550 193 L N -0.072 121.049 121.223 -0.170 0.000 2.017 193 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 193 L C 2.944 179.692 176.870 -0.204 0.000 1.073 193 L CA 1.586 56.338 54.840 -0.148 0.000 0.745 193 L CB -0.294 41.717 42.059 -0.080 0.000 0.894 193 L HN 0.226 nan 8.230 nan 0.000 0.432 194 K N -0.494 119.767 120.400 -0.231 0.000 2.032 194 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 194 K C 1.929 178.351 176.600 -0.297 0.000 1.048 194 K CA 1.372 57.522 56.287 -0.229 0.000 0.927 194 K CB -0.107 32.272 32.500 -0.202 0.000 0.712 194 K HN 0.319 nan 8.250 nan 0.000 0.441 195 E N 0.967 120.877 120.200 -0.484 0.000 2.058 195 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 195 E C 2.112 178.542 176.600 -0.283 0.000 0.997 195 E CA 1.183 57.313 56.400 -0.450 0.000 0.801 195 E CB -0.285 28.988 29.700 -0.712 0.000 0.746 195 E HN 0.362 nan 8.360 nan 0.000 0.450 196 I N 0.869 121.274 120.570 -0.275 0.000 2.226 196 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 196 I C 2.516 178.500 176.117 -0.222 0.000 1.100 196 I CA 0.910 62.066 61.300 -0.239 0.000 1.374 196 I CB -0.292 37.531 38.000 -0.295 0.000 1.057 196 I HN 0.051 nan 8.210 nan 0.000 0.413 197 L N 0.570 121.672 121.223 -0.202 0.000 2.007 197 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 197 L C 2.511 179.310 176.870 -0.118 0.000 1.073 197 L CA 1.578 56.326 54.840 -0.154 0.000 0.744 197 L CB -0.696 41.285 42.059 -0.130 0.000 0.898 197 L HN 0.351 nan 8.230 nan 0.000 0.435 198 E N 0.084 120.215 120.200 -0.115 0.000 2.502 198 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 198 E C 0.909 177.464 176.600 -0.075 0.000 1.062 198 E CA 0.497 56.847 56.400 -0.084 0.000 0.867 198 E CB 0.091 29.747 29.700 -0.074 0.000 0.888 198 E HN 0.436 nan 8.360 nan 0.000 0.510 199 K N 0.229 120.574 120.400 -0.092 0.000 2.536 199 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 199 K C 0.488 177.050 176.600 -0.063 0.000 1.063 199 K CA 0.223 56.468 56.287 -0.070 0.000 1.063 199 K CB 1.279 33.733 32.500 -0.077 0.000 0.843 199 K HN 0.212 nan 8.250 nan 0.000 0.521 200 G N 2.760 111.516 108.800 -0.074 0.000 2.450 200 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.302 200 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.302 200 G C 0.217 175.092 174.900 -0.042 0.000 0.957 200 G CA 0.352 45.415 45.100 -0.063 0.000 1.005 200 G HN 0.228 nan 8.290 nan 0.000 0.514 201 L N 0.325 121.513 121.223 -0.059 0.000 2.483 201 L HA 0.309 4.649 4.340 -0.000 0.000 0.276 201 L C 1.435 178.367 176.870 0.103 0.000 1.213 201 L CA 0.332 55.169 54.840 -0.004 0.000 0.843 201 L CB 0.494 42.536 42.059 -0.028 0.000 1.107 201 L HN 0.493 nan 8.230 nan 0.000 0.487 202 S N 0.849 116.627 115.700 0.130 0.000 2.693 202 S HA 0.296 4.766 4.470 -0.000 0.000 0.276 202 S C 1.042 175.737 174.600 0.159 0.000 1.192 202 S CA -0.994 57.311 58.200 0.174 0.000 0.994 202 S CB 1.671 64.907 63.200 0.060 0.000 1.012 202 S HN 0.313 nan 8.310 nan 0.000 0.550 203 V N 1.293 121.149 119.914 -0.096 0.000 2.392 203 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 203 V C 2.870 178.916 176.094 -0.080 0.000 1.059 203 V CA 2.374 64.505 62.300 -0.281 0.000 1.051 203 V CB -1.156 30.456 31.823 -0.351 0.000 0.658 203 V HN 0.943 nan 8.190 nan 0.000 0.455 204 R N -0.073 120.403 120.500 -0.040 0.000 2.066 204 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 204 R C 2.330 178.636 176.300 0.011 0.000 1.131 204 R CA 1.643 57.735 56.100 -0.013 0.000 0.955 204 R CB -0.161 30.134 30.300 -0.009 0.000 0.851 204 R HN 0.599 nan 8.270 nan 0.000 0.432 205 Q N -0.595 119.220 119.800 0.025 0.000 2.369 205 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 205 Q C 1.837 177.862 176.000 0.042 0.000 0.963 205 Q CA 0.912 56.734 55.803 0.032 0.000 0.894 205 Q CB 0.234 28.990 28.738 0.031 0.000 0.965 205 Q HN 0.393 nan 8.270 nan 0.000 0.475 206 A N 1.474 124.332 122.820 0.063 0.000 1.930 206 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 206 A C 1.723 179.341 177.584 0.057 0.000 1.176 206 A CA 0.975 53.061 52.037 0.082 0.000 0.632 206 A CB -0.123 18.998 19.000 0.201 0.000 0.819 206 A HN 0.276 nan 8.150 nan 0.000 0.445 207 E N 0.084 120.308 120.200 0.040 0.000 2.347 207 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 207 E C 1.816 178.441 176.600 0.042 0.000 1.008 207 E CA 0.510 56.931 56.400 0.035 0.000 0.852 207 E CB -0.213 29.497 29.700 0.017 0.000 0.783 207 E HN 0.593 nan 8.360 nan 0.000 0.505 208 A N 1.200 124.045 122.820 0.042 0.000 2.248 208 A HA -0.069 4.251 4.320 -0.000 0.000 0.210 208 A C 1.341 178.966 177.584 0.068 0.000 1.174 208 A CA 0.457 52.522 52.037 0.047 0.000 0.750 208 A CB -0.180 18.844 19.000 0.041 0.000 0.780 208 A HN 0.123 nan 8.150 nan 0.000 0.478 209 L N -0.190 121.082 121.223 0.082 0.000 2.930 209 L HA 0.177 4.517 4.340 -0.000 0.000 0.250 209 L C 1.421 178.363 176.870 0.120 0.000 1.320 209 L CA 0.833 55.752 54.840 0.132 0.000 1.163 209 L CB -1.016 41.130 42.059 0.145 0.000 1.542 209 L HN 0.438 nan 8.230 nan 0.000 0.428 210 R N -0.107 120.444 120.500 0.085 0.000 5.266 210 R HA 0.366 4.706 4.340 -0.000 0.000 0.074 210 R C 0.186 176.514 176.300 0.046 0.000 0.697 210 R CA 1.260 57.397 56.100 0.062 0.000 1.217 210 R CB 0.832 31.162 30.300 0.051 0.000 1.389 210 R HN 0.165 nan 8.270 nan 0.000 0.392 211 E N 0.000 120.223 120.200 0.039 0.000 2.725 211 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 211 E CA 0.000 nan 56.400 nan 0.000 0.976 211 E CB 0.000 nan 29.700 nan 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440