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 3ldp_1_A DATA FIRST_RESID 26 DATA SEQUENCE DVGTVVGIDL GTTYSCVGVF KNGRVEIIAN DQGNRITPSY VAFTPEGERL DATA SEQUENCE IGDAAKNQLT SNPENTVFDA KRLIGRTWND PSVQQDIKFL PFKVVEKKTK DATA SEQUENCE PYIQVDIGGG QTKTFAPEEI SAMVLTKMKE TAEAYLGKKV THAVVTVPAY DATA SEQUENCE FNDAQRQATK DAGTIAGLNV MRIINEPTAA AIAYGLDKRE GEKNILVFDL DATA SEQUENCE GGGTFDVSLL TIDNGVFEVV ATNGDTHLGG EDFDQRVMEH FIKLYKKKTG DATA SEQUENCE KDVRKDNRAV QKLRREVEKA KRALSSQHQA RIEIESFYEG EDFSETLTRA DATA SEQUENCE KFEELNMDLF RSTMKPVQKV LEDSDLKKSD IDEIVLVGGS TRIPKIQQLV DATA SEQUENCE KEFFNGKEPS RGINPDEAVA YGAAVQAGVL S 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.210 176.300 -0.150 0.000 2.045 26 D CA 0.000 53.955 54.000 -0.074 0.000 0.868 26 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 27 V N -1.368 118.380 119.914 -0.276 0.000 3.541 27 V HA 0.573 4.852 4.120 0.264 0.000 0.267 27 V C 1.738 177.703 176.094 -0.215 0.000 1.213 27 V CA 1.591 63.558 62.300 -0.555 0.000 1.149 27 V CB -0.535 30.852 31.823 -0.727 0.000 0.822 27 V HN 2.034 nan 8.190 nan 0.000 0.462 28 G N 0.861 109.605 108.800 -0.093 0.000 2.598 28 G HA2 -0.235 3.884 3.960 0.264 0.000 0.244 28 G HA3 -0.235 3.884 3.960 0.264 0.000 0.244 28 G C -0.123 174.777 174.900 0.000 0.000 1.302 28 G CA -0.120 44.970 45.100 -0.016 0.000 0.903 28 G HN 0.875 nan 8.290 nan 0.000 0.575 29 T N 0.499 115.072 114.554 0.031 0.000 2.799 29 T HA 0.431 4.940 4.350 0.264 0.000 0.296 29 T C 0.572 175.307 174.700 0.058 0.000 0.947 29 T CA 0.426 62.555 62.100 0.048 0.000 1.141 29 T CB 1.391 70.298 68.868 0.066 0.000 0.891 29 T HN 1.649 nan 8.240 nan 0.000 0.533 30 V N 5.360 125.306 119.914 0.052 0.000 2.539 30 V HA 0.704 4.982 4.120 0.264 0.000 0.292 30 V C -0.061 176.063 176.094 0.049 0.000 1.045 30 V CA -0.716 61.622 62.300 0.064 0.000 0.945 30 V CB 1.298 33.156 31.823 0.058 0.000 0.993 30 V HN 0.773 nan 8.190 nan 0.000 0.464 31 V N 3.892 123.831 119.914 0.043 0.000 2.612 31 V HA 0.914 5.193 4.120 0.264 0.000 0.301 31 V C 0.546 176.643 176.094 0.006 0.000 1.046 31 V CA -0.043 62.269 62.300 0.020 0.000 0.946 31 V CB 1.157 32.988 31.823 0.014 0.000 1.003 31 V HN 1.165 nan 8.190 nan 0.000 0.459 32 G N 3.734 112.528 108.800 -0.010 0.000 2.329 32 G HA2 0.655 4.774 3.960 0.264 0.000 0.309 32 G HA3 0.655 4.774 3.960 0.264 0.000 0.309 32 G C -0.689 174.199 174.900 -0.020 0.000 1.110 32 G CA -0.607 44.483 45.100 -0.017 0.000 0.923 32 G HN 0.791 nan 8.290 nan 0.000 0.430 33 I N 2.245 122.805 120.570 -0.017 0.000 2.382 33 I HA 0.156 4.484 4.170 0.264 0.000 0.286 33 I C -0.774 175.329 176.117 -0.023 0.000 1.002 33 I CA -0.894 60.395 61.300 -0.017 0.000 1.135 33 I CB 2.102 40.095 38.000 -0.012 0.000 1.288 33 I HN 0.305 nan 8.210 nan 0.000 0.448 34 D N 7.008 127.397 120.400 -0.018 0.000 2.359 34 D HA 0.116 4.915 4.640 0.264 0.000 0.250 34 D C -0.715 175.581 176.300 -0.007 0.000 1.264 34 D CA -0.184 53.803 54.000 -0.020 0.000 0.911 34 D CB 0.900 41.696 40.800 -0.007 0.000 1.056 34 D HN 0.278 nan 8.370 nan 0.000 0.499 35 L N 4.925 126.134 121.223 -0.023 0.000 2.315 35 L HA 0.560 5.059 4.340 0.264 0.000 0.278 35 L C 0.311 177.174 176.870 -0.010 0.000 1.088 35 L CA -0.210 54.626 54.840 -0.006 0.000 0.899 35 L CB 0.788 42.842 42.059 -0.008 0.000 1.277 35 L HN 0.337 nan 8.230 nan 0.000 0.431 36 G N 1.979 110.794 108.800 0.026 0.000 2.511 36 G HA2 0.376 4.494 3.960 0.264 0.000 0.316 36 G HA3 0.376 4.494 3.960 0.264 0.000 0.316 36 G C 0.431 175.364 174.900 0.055 0.000 1.210 36 G CA 0.049 45.170 45.100 0.035 0.000 0.969 36 G HN 0.497 nan 8.290 nan 0.000 0.492 37 T N -0.443 114.148 114.554 0.062 0.000 2.701 37 T HA -0.131 4.377 4.350 0.264 0.000 0.263 37 T C 2.686 177.433 174.700 0.078 0.000 1.040 37 T CA 2.455 64.599 62.100 0.073 0.000 1.147 37 T CB -0.305 68.606 68.868 0.072 0.000 0.865 37 T HN 0.724 nan 8.240 nan 0.000 0.426 38 T N -1.542 113.052 114.554 0.068 0.000 3.042 38 T HA 0.227 4.736 4.350 0.264 0.000 0.245 38 T C 0.286 174.887 174.700 -0.164 0.000 1.029 38 T CA -0.189 61.903 62.100 -0.013 0.000 1.120 38 T CB -0.129 68.706 68.868 -0.055 0.000 0.917 38 T HN 0.321 nan 8.240 nan 0.000 0.467 39 Y N 0.753 121.106 120.300 0.088 0.000 2.562 39 Y HA 0.708 5.417 4.550 0.264 0.000 0.343 39 Y C -0.006 175.915 175.900 0.036 0.000 1.025 39 Y CA -1.108 57.026 58.100 0.056 0.000 1.082 39 Y CB 2.610 41.087 38.460 0.029 0.000 1.264 39 Y HN 0.053 nan 8.280 nan 0.000 0.478 40 S N 0.600 116.440 115.700 0.233 0.000 2.599 40 S HA 0.664 5.293 4.470 0.264 0.000 0.294 40 S C -1.621 173.027 174.600 0.081 0.000 1.094 40 S CA -0.642 57.628 58.200 0.116 0.000 0.931 40 S CB 1.898 65.145 63.200 0.077 0.000 1.093 40 S HN 0.706 nan 8.310 nan 0.000 0.488 41 C N 2.276 121.598 119.300 0.036 0.000 2.608 41 C HA 0.782 5.400 4.460 0.264 0.000 0.325 41 C C -0.570 174.415 174.990 -0.010 0.000 1.147 41 C CA -0.321 58.700 59.018 0.005 0.000 1.359 41 C CB 0.616 28.355 27.740 -0.001 0.000 1.912 41 C HN 0.735 nan 8.230 nan 0.000 0.466 42 V N 5.666 125.563 119.914 -0.028 0.000 2.513 42 V HA 0.946 5.224 4.120 0.264 0.000 0.299 42 V C 0.359 176.407 176.094 -0.078 0.000 1.035 42 V CA 0.689 62.963 62.300 -0.044 0.000 0.889 42 V CB 1.644 33.444 31.823 -0.039 0.000 0.988 42 V HN 1.175 nan 8.190 nan 0.000 0.440 43 G N 3.810 112.563 108.800 -0.078 0.000 2.569 43 G HA2 0.726 4.845 3.960 0.264 0.000 0.300 43 G HA3 0.726 4.845 3.960 0.264 0.000 0.300 43 G C -1.718 173.122 174.900 -0.100 0.000 1.269 43 G CA -0.590 44.439 45.100 -0.118 0.000 0.959 43 G HN 0.931 nan 8.290 nan 0.000 0.478 44 V N -0.285 119.556 119.914 -0.122 0.000 3.147 44 V HA 0.694 4.972 4.120 0.264 0.000 0.306 44 V C -1.760 174.333 176.094 -0.002 0.000 1.209 44 V CA -0.891 61.384 62.300 -0.042 0.000 1.023 44 V CB 2.412 34.207 31.823 -0.047 0.000 1.059 44 V HN 0.711 nan 8.190 nan 0.000 0.435 45 F N 4.486 124.387 119.950 -0.081 0.000 2.426 45 F HA 0.740 5.424 4.527 0.263 0.000 0.348 45 F C -0.153 175.633 175.800 -0.023 0.000 1.124 45 F CA -0.182 57.771 58.000 -0.078 0.000 1.008 45 F CB 0.919 39.873 39.000 -0.077 0.000 1.139 45 F HN 0.424 nan 8.300 nan 0.000 0.452 46 K N 4.925 125.146 120.400 -0.297 0.000 2.550 46 K HA 0.277 4.755 4.320 0.264 0.000 0.252 46 K C -0.755 175.699 176.600 -0.244 0.000 0.943 46 K CA -0.627 55.582 56.287 -0.129 0.000 0.806 46 K CB 0.996 33.512 32.500 0.027 0.000 1.289 46 K HN 0.634 nan 8.250 nan 0.000 0.435 47 N N 2.716 121.331 118.700 -0.141 0.000 2.716 47 N HA -0.215 4.683 4.740 0.264 0.000 0.250 47 N C 0.504 175.889 175.510 -0.208 0.000 1.033 47 N CA 1.823 54.797 53.050 -0.126 0.000 0.727 47 N CB -1.371 37.064 38.487 -0.086 0.000 0.950 47 N HN 1.125 nan 8.380 nan 0.000 0.541 48 G N -1.398 107.210 108.800 -0.319 0.000 2.159 48 G HA2 -0.362 3.756 3.960 0.264 0.000 0.256 48 G HA3 -0.362 3.756 3.960 0.264 0.000 0.256 48 G C 0.094 174.630 174.900 -0.607 0.000 0.977 48 G CA 0.672 45.595 45.100 -0.295 0.000 0.652 48 G HN 0.741 nan 8.290 nan 0.000 0.531 49 R N -0.841 119.069 120.500 -0.983 0.000 2.725 49 R HA 0.586 5.085 4.340 0.264 0.000 0.277 49 R C -0.228 175.525 176.300 -0.911 0.000 0.987 49 R CA -0.756 54.917 56.100 -0.712 0.000 0.901 49 R CB 1.908 32.005 30.300 -0.338 0.000 1.207 49 R HN 0.089 nan 8.270 nan 0.000 0.463 50 V N 3.842 123.423 119.914 -0.554 0.000 2.479 50 V HA 0.086 4.364 4.120 0.264 0.000 0.281 50 V C -0.196 175.686 176.094 -0.353 0.000 1.031 50 V CA 0.375 62.409 62.300 -0.442 0.000 1.038 50 V CB 1.108 32.425 31.823 -0.845 0.000 0.981 50 V HN 0.616 nan 8.190 nan 0.000 0.478 51 E N 5.063 125.094 120.200 -0.281 0.000 2.073 51 E HA 0.332 4.840 4.350 0.264 0.000 0.269 51 E C -0.413 176.007 176.600 -0.301 0.000 0.917 51 E CA -0.717 55.521 56.400 -0.270 0.000 0.757 51 E CB 1.526 31.051 29.700 -0.292 0.000 1.111 51 E HN 0.387 nan 8.360 nan 0.000 0.410 52 I N 4.483 124.921 120.570 -0.219 0.000 2.587 52 I HA 0.068 4.397 4.170 0.264 0.000 0.284 52 I C 0.812 176.785 176.117 -0.240 0.000 1.134 52 I CA 0.026 61.217 61.300 -0.183 0.000 1.410 52 I CB -0.464 37.483 38.000 -0.088 0.000 1.392 52 I HN 0.335 nan 8.210 nan 0.000 0.545 53 I N 5.472 125.886 120.570 -0.259 0.000 2.385 53 I HA 0.420 4.749 4.170 0.264 0.000 0.294 53 I C 0.696 176.739 176.117 -0.123 0.000 0.988 53 I CA -0.537 60.599 61.300 -0.273 0.000 1.265 53 I CB 1.396 39.203 38.000 -0.323 0.000 1.388 53 I HN 0.634 nan 8.210 nan 0.000 0.480 54 A N 5.116 127.890 122.820 -0.076 0.000 2.316 54 A HA 0.461 4.939 4.320 0.264 0.000 0.284 54 A C -0.031 177.544 177.584 -0.015 0.000 1.115 54 A CA -0.673 51.343 52.037 -0.036 0.000 0.812 54 A CB 0.278 19.267 19.000 -0.019 0.000 1.064 54 A HN 0.846 nan 8.150 nan 0.000 0.489 55 N N 0.675 119.369 118.700 -0.010 0.000 2.322 55 N HA 0.102 5.001 4.740 0.264 0.000 0.270 55 N C 0.274 175.788 175.510 0.006 0.000 1.286 55 N CA 0.086 53.136 53.050 0.001 0.000 0.948 55 N CB 0.076 38.564 38.487 0.002 0.000 1.164 55 N HN 0.600 nan 8.380 nan 0.000 0.551 56 D N -2.307 118.097 120.400 0.007 0.000 2.403 56 D HA -0.147 4.651 4.640 0.264 0.000 0.227 56 D C 0.560 176.862 176.300 0.002 0.000 0.995 56 D CA 0.985 54.989 54.000 0.007 0.000 0.928 56 D CB -0.164 40.639 40.800 0.005 0.000 0.887 56 D HN 0.398 nan 8.370 nan 0.000 0.529 57 Q N -0.709 119.090 119.800 -0.001 0.000 2.247 57 Q HA 0.275 4.774 4.340 0.264 0.000 0.211 57 Q C 1.350 177.346 176.000 -0.006 0.000 0.861 57 Q CA 0.606 56.407 55.803 -0.005 0.000 0.949 57 Q CB 0.787 29.521 28.738 -0.007 0.000 1.115 57 Q HN 0.491 nan 8.270 nan 0.000 0.507 58 G N 1.348 110.145 108.800 -0.005 0.000 2.141 58 G HA2 -0.186 3.933 3.960 0.264 0.000 0.231 58 G HA3 -0.186 3.933 3.960 0.264 0.000 0.231 58 G C -0.060 174.831 174.900 -0.016 0.000 0.984 58 G CA -0.218 44.878 45.100 -0.008 0.000 0.660 58 G HN 0.219 nan 8.290 nan 0.000 0.525 59 N N -0.301 118.388 118.700 -0.017 0.000 2.372 59 N HA 0.478 5.376 4.740 0.264 0.000 0.291 59 N C 1.045 176.533 175.510 -0.036 0.000 1.024 59 N CA -0.641 52.392 53.050 -0.028 0.000 0.873 59 N CB 1.374 39.850 38.487 -0.019 0.000 1.206 59 N HN 0.220 nan 8.380 nan 0.000 0.486 60 R N 0.609 121.076 120.500 -0.055 0.000 2.297 60 R HA 0.242 4.741 4.340 0.264 0.000 0.197 60 R C 0.542 176.805 176.300 -0.062 0.000 0.943 60 R CA 0.595 56.658 56.100 -0.060 0.000 1.038 60 R CB -0.019 30.242 30.300 -0.065 0.000 0.957 60 R HN 0.614 nan 8.270 nan 0.000 0.484 61 I N -3.155 117.372 120.570 -0.072 0.000 2.689 61 I HA 0.493 4.821 4.170 0.264 0.000 0.299 61 I C -1.000 175.145 176.117 0.047 0.000 1.059 61 I CA -0.850 60.421 61.300 -0.048 0.000 1.055 61 I CB 2.659 40.535 38.000 -0.208 0.000 1.243 61 I HN -0.286 nan 8.210 nan 0.000 0.425 62 T N 4.754 119.393 114.554 0.142 0.000 2.812 62 T HA 0.456 4.964 4.350 0.264 0.000 0.282 62 T C -2.703 172.154 174.700 0.262 0.000 0.990 62 T CA -1.239 60.959 62.100 0.163 0.000 0.960 62 T CB 1.572 70.489 68.868 0.081 0.000 0.948 62 T HN 0.464 nan 8.240 nan 0.000 0.438 63 P HA 0.062 nan 4.420 nan 0.000 0.261 63 P C -0.324 177.061 177.300 0.142 0.000 1.173 63 P CA -0.059 63.003 63.100 -0.063 0.000 0.760 63 P CB 0.197 31.699 31.700 -0.329 0.000 0.783 64 S N 2.979 118.803 115.700 0.206 0.000 3.919 64 S HA 0.240 4.868 4.470 0.264 0.000 0.245 64 S C -0.436 174.278 174.600 0.189 0.000 1.344 64 S CA 0.101 58.395 58.200 0.155 0.000 0.896 64 S CB -1.125 62.125 63.200 0.083 0.000 1.557 64 S HN 0.310 nan 8.310 nan 0.000 0.468 65 Y N 0.019 120.287 120.300 -0.054 0.000 2.524 65 Y HA 0.630 5.338 4.550 0.263 0.000 0.347 65 Y C -0.181 175.648 175.900 -0.118 0.000 1.005 65 Y CA -1.028 57.041 58.100 -0.051 0.000 1.025 65 Y CB 1.765 40.195 38.460 -0.050 0.000 1.275 65 Y HN 0.131 nan 8.280 nan 0.000 0.460 66 V N 1.751 121.628 119.914 -0.062 0.000 2.971 66 V HA 0.964 5.243 4.120 0.264 0.000 0.309 66 V C -1.021 174.900 176.094 -0.288 0.000 1.130 66 V CA -0.859 61.286 62.300 -0.259 0.000 0.964 66 V CB 1.922 33.526 31.823 -0.365 0.000 1.029 66 V HN 0.888 nan 8.190 nan 0.000 0.427 67 A N 2.927 125.453 122.820 -0.489 0.000 2.604 67 A HA 0.916 5.395 4.320 0.264 0.000 0.295 67 A C -1.885 175.337 177.584 -0.603 0.000 1.067 67 A CA -0.420 51.412 52.037 -0.342 0.000 0.683 67 A CB 1.533 20.488 19.000 -0.076 0.000 1.281 67 A HN 0.663 nan 8.150 nan 0.000 0.407 68 F N 1.675 121.640 119.950 0.025 0.000 2.513 68 F HA 0.410 5.095 4.527 0.264 0.000 0.358 68 F C 1.192 177.021 175.800 0.047 0.000 1.118 68 F CA -0.224 57.798 58.000 0.037 0.000 1.037 68 F CB 1.834 40.869 39.000 0.058 0.000 1.276 68 F HN 0.641 nan 8.300 nan 0.000 0.446 69 T N 0.004 114.652 114.554 0.156 0.000 2.906 69 T HA 0.066 4.574 4.350 0.264 0.000 0.320 69 T C -1.743 173.034 174.700 0.128 0.000 1.088 69 T CA -1.115 61.057 62.100 0.119 0.000 1.120 69 T CB 0.893 69.805 68.868 0.074 0.000 1.000 69 T HN 0.268 nan 8.240 nan 0.000 0.550 70 P HA -0.123 nan 4.420 nan 0.000 0.218 70 P C 1.483 178.826 177.300 0.071 0.000 1.146 70 P CA 1.006 64.154 63.100 0.080 0.000 0.820 70 P CB 0.039 31.777 31.700 0.063 0.000 0.778 71 E N -1.580 118.661 120.200 0.068 0.000 2.268 71 E HA -0.026 4.483 4.350 0.264 0.000 0.195 71 E C 1.295 177.937 176.600 0.070 0.000 0.995 71 E CA 1.186 57.621 56.400 0.059 0.000 0.836 71 E CB -0.481 29.250 29.700 0.051 0.000 0.763 71 E HN 0.267 nan 8.360 nan 0.000 0.491 72 G N 2.474 111.333 108.800 0.099 0.000 2.167 72 G HA2 -0.253 3.866 3.960 0.264 0.000 0.194 72 G HA3 -0.253 3.866 3.960 0.264 0.000 0.194 72 G C -0.167 174.815 174.900 0.137 0.000 1.027 72 G CA 0.275 45.450 45.100 0.124 0.000 0.717 72 G HN 0.276 nan 8.290 nan 0.000 0.501 73 E N 0.297 120.573 120.200 0.125 0.000 2.129 73 E HA 0.477 4.986 4.350 0.264 0.000 0.268 73 E C 0.525 177.162 176.600 0.060 0.000 0.900 73 E CA -1.077 55.373 56.400 0.084 0.000 0.755 73 E CB 0.588 30.316 29.700 0.048 0.000 1.117 73 E HN 0.399 nan 8.360 nan 0.000 0.410 74 R N 6.343 126.867 120.500 0.040 0.000 2.242 74 R HA 0.239 4.737 4.340 0.264 0.000 0.334 74 R C -1.028 175.167 176.300 -0.176 0.000 1.071 74 R CA -0.289 55.729 56.100 -0.137 0.000 0.922 74 R CB 0.186 30.460 30.300 -0.043 0.000 1.023 74 R HN 0.500 nan 8.270 nan 0.000 0.458 75 L N 6.054 127.128 121.223 -0.247 0.000 2.313 75 L HA 0.525 5.024 4.340 0.264 0.000 0.283 75 L C -0.195 176.559 176.870 -0.193 0.000 1.013 75 L CA -0.942 53.801 54.840 -0.161 0.000 0.816 75 L CB 1.611 43.607 42.059 -0.104 0.000 1.236 75 L HN 0.566 nan 8.230 nan 0.000 0.419 76 I N 2.574 123.067 120.570 -0.127 0.000 2.509 76 I HA 0.822 5.150 4.170 0.264 0.000 0.293 76 I C 0.365 176.458 176.117 -0.040 0.000 1.020 76 I CA 0.435 61.675 61.300 -0.099 0.000 1.088 76 I CB 1.389 39.315 38.000 -0.123 0.000 1.267 76 I HN 0.807 nan 8.210 nan 0.000 0.430 77 G N 7.548 116.348 108.800 0.000 0.000 2.443 77 G HA2 -0.203 3.915 3.960 0.264 0.000 0.209 77 G HA3 -0.203 3.915 3.960 0.264 0.000 0.209 77 G C 0.400 175.279 174.900 -0.036 0.000 1.176 77 G CA 0.185 45.287 45.100 0.004 0.000 1.074 77 G HN 0.510 nan 8.290 nan 0.000 0.577 78 D N 0.727 121.104 120.400 -0.038 0.000 2.123 78 D HA -0.071 4.727 4.640 0.264 0.000 0.196 78 D C 2.809 179.069 176.300 -0.066 0.000 0.992 78 D CA 2.220 56.183 54.000 -0.063 0.000 0.833 78 D CB -0.534 40.247 40.800 -0.031 0.000 0.954 78 D HN 0.780 nan 8.370 nan 0.000 0.455 79 A N 1.285 124.079 122.820 -0.042 0.000 1.908 79 A HA -0.102 4.377 4.320 0.264 0.000 0.218 79 A C 2.351 179.915 177.584 -0.033 0.000 1.181 79 A CA 2.308 54.324 52.037 -0.035 0.000 0.627 79 A CB -0.573 18.409 19.000 -0.030 0.000 0.818 79 A HN 0.268 nan 8.150 nan 0.000 0.445 80 A N -0.601 122.202 122.820 -0.029 0.000 1.897 80 A HA -0.091 4.388 4.320 0.264 0.000 0.215 80 A C 2.128 179.732 177.584 0.033 0.000 1.181 80 A CA 1.753 53.798 52.037 0.012 0.000 0.620 80 A CB -0.379 18.644 19.000 0.038 0.000 0.821 80 A HN 0.510 nan 8.150 nan 0.000 0.443 81 K N -0.324 120.007 120.400 -0.115 0.000 2.211 81 K HA -0.103 4.375 4.320 0.264 0.000 0.203 81 K C 0.994 177.488 176.600 -0.177 0.000 1.050 81 K CA 1.174 57.251 56.287 -0.350 0.000 0.945 81 K CB -0.112 31.960 32.500 -0.714 0.000 0.732 81 K HN 0.374 nan 8.250 nan 0.000 0.451 82 N N 1.220 119.859 118.700 -0.102 0.000 2.494 82 N HA -0.107 4.791 4.740 0.264 0.000 0.182 82 N C 0.633 176.129 175.510 -0.023 0.000 1.076 82 N CA 0.778 53.791 53.050 -0.062 0.000 0.908 82 N CB 0.420 38.878 38.487 -0.048 0.000 0.967 82 N HN 0.433 nan 8.380 nan 0.000 0.449 83 Q N -0.436 119.363 119.800 -0.000 0.000 2.135 83 Q HA 0.199 4.697 4.340 0.264 0.000 0.231 83 Q C 1.160 177.195 176.000 0.058 0.000 0.817 83 Q CA -0.167 55.652 55.803 0.026 0.000 1.073 83 Q CB -0.331 28.422 28.738 0.026 0.000 1.176 83 Q HN 0.200 nan 8.270 nan 0.000 0.478 84 L N -2.043 119.222 121.223 0.069 0.000 2.313 84 L HA 0.190 4.688 4.340 0.264 0.000 0.214 84 L C 1.396 178.330 176.870 0.106 0.000 1.119 84 L CA 1.676 56.591 54.840 0.124 0.000 0.809 84 L CB -0.586 41.573 42.059 0.166 0.000 0.933 84 L HN 0.085 nan 8.230 nan 0.000 0.449 85 T N 0.120 114.714 114.554 0.067 0.000 2.701 85 T HA -0.139 4.369 4.350 0.264 0.000 0.263 85 T C 1.901 176.641 174.700 0.066 0.000 1.040 85 T CA 1.836 63.972 62.100 0.060 0.000 1.147 85 T CB -0.550 68.341 68.868 0.038 0.000 0.865 85 T HN 0.689 nan 8.240 nan 0.000 0.426 86 S N 1.151 116.887 115.700 0.060 0.000 2.555 86 S HA 0.035 4.664 4.470 0.264 0.000 0.230 86 S C 0.955 175.602 174.600 0.078 0.000 0.978 86 S CA 0.437 58.674 58.200 0.061 0.000 0.934 86 S CB -0.255 62.974 63.200 0.050 0.000 0.766 86 S HN 0.414 nan 8.310 nan 0.000 0.533 87 N N 0.964 119.723 118.700 0.098 0.000 2.687 87 N HA 0.374 5.273 4.740 0.264 0.000 0.275 87 N C -2.742 172.864 175.510 0.160 0.000 1.789 87 N CA -1.858 51.264 53.050 0.121 0.000 0.806 87 N CB 1.056 39.615 38.487 0.119 0.000 1.256 87 N HN -0.027 nan 8.380 nan 0.000 0.500 88 P HA 0.026 nan 4.420 nan 0.000 0.225 88 P C 0.729 178.171 177.300 0.237 0.000 1.156 88 P CA 0.871 64.092 63.100 0.202 0.000 0.787 88 P CB 0.497 32.291 31.700 0.156 0.000 0.802 89 E N -0.329 119.988 120.200 0.194 0.000 2.112 89 E HA -0.007 4.501 4.350 0.264 0.000 0.190 89 E C 0.798 177.551 176.600 0.256 0.000 0.979 89 E CA 0.766 57.288 56.400 0.204 0.000 0.814 89 E CB -0.333 29.455 29.700 0.147 0.000 0.762 89 E HN 0.366 nan 8.360 nan 0.000 0.460 90 N N 0.884 119.726 118.700 0.236 0.000 2.238 90 N HA 0.047 4.946 4.740 0.264 0.000 0.222 90 N C -0.603 175.063 175.510 0.260 0.000 1.133 90 N CA 0.211 53.421 53.050 0.266 0.000 0.854 90 N CB 1.272 39.915 38.487 0.260 0.000 1.041 90 N HN -0.106 nan 8.380 nan 0.000 0.510 91 T N 1.277 115.976 114.554 0.242 0.000 2.821 91 T HA 0.322 4.830 4.350 0.264 0.000 0.307 91 T C 0.245 175.031 174.700 0.143 0.000 1.034 91 T CA -0.347 61.875 62.100 0.204 0.000 0.953 91 T CB 1.889 70.928 68.868 0.285 0.000 0.968 91 T HN -0.237 nan 8.240 nan 0.000 0.462 92 V N 6.060 125.874 119.914 -0.166 0.000 2.465 92 V HA 0.743 5.022 4.120 0.264 0.000 0.279 92 V C -0.243 175.566 176.094 -0.476 0.000 1.045 92 V CA -0.641 61.249 62.300 -0.682 0.000 0.938 92 V CB 0.039 31.465 31.823 -0.663 0.000 0.986 92 V HN 0.853 nan 8.190 nan 0.000 0.467 93 F N 0.679 120.303 119.950 -0.544 0.000 2.711 93 F HA 0.731 5.416 4.527 0.264 0.000 0.313 93 F C -0.052 175.654 175.800 -0.157 0.000 1.141 93 F CA -1.253 56.397 58.000 -0.584 0.000 0.941 93 F CB 1.319 39.643 39.000 -1.127 0.000 1.349 93 F HN 0.395 nan 8.300 nan 0.000 0.464 94 D N -0.001 120.445 120.400 0.078 0.000 3.012 94 D HA -0.187 4.612 4.640 0.264 0.000 0.222 94 D C 1.238 177.563 176.300 0.042 0.000 1.167 94 D CA 1.130 55.196 54.000 0.111 0.000 0.854 94 D CB -1.108 39.813 40.800 0.202 0.000 1.107 94 D HN 0.949 nan 8.370 nan 0.000 0.421 95 A N -0.073 122.733 122.820 -0.023 0.000 2.070 95 A HA -0.192 4.287 4.320 0.264 0.000 0.220 95 A C 2.031 179.635 177.584 0.034 0.000 1.159 95 A CA 1.844 53.869 52.037 -0.020 0.000 0.656 95 A CB -0.211 18.735 19.000 -0.090 0.000 0.800 95 A HN 0.317 nan 8.150 nan 0.000 0.453 96 K N -0.353 120.087 120.400 0.068 0.000 2.211 96 K HA -0.129 4.350 4.320 0.264 0.000 0.204 96 K C 2.106 178.793 176.600 0.145 0.000 1.047 96 K CA 1.207 57.577 56.287 0.138 0.000 0.935 96 K CB -0.116 32.478 32.500 0.157 0.000 0.728 96 K HN 0.487 nan 8.250 nan 0.000 0.452 97 R N -0.156 120.404 120.500 0.099 0.000 2.148 97 R HA -0.038 4.460 4.340 0.264 0.000 0.223 97 R C 1.851 178.181 176.300 0.049 0.000 1.088 97 R CA 0.904 57.051 56.100 0.079 0.000 0.985 97 R CB 0.024 30.365 30.300 0.069 0.000 0.880 97 R HN 0.206 nan 8.270 nan 0.000 0.451 98 L N 0.002 121.252 121.223 0.045 0.000 2.515 98 L HA 0.232 4.730 4.340 0.264 0.000 0.223 98 L C 1.137 178.006 176.870 -0.002 0.000 1.079 98 L CA -0.303 54.556 54.840 0.032 0.000 0.857 98 L CB 0.205 42.303 42.059 0.065 0.000 1.050 98 L HN 0.087 nan 8.230 nan 0.000 0.476 99 I N 1.900 122.462 120.570 -0.015 0.000 2.741 99 I HA 0.029 4.358 4.170 0.264 0.000 0.288 99 I C 1.248 177.292 176.117 -0.123 0.000 1.192 99 I CA 1.006 62.281 61.300 -0.042 0.000 1.426 99 I CB 0.448 38.452 38.000 0.007 0.000 1.367 99 I HN 0.431 nan 8.210 nan 0.000 0.563 100 G N 5.930 114.678 108.800 -0.086 0.000 2.160 100 G HA2 -0.277 3.842 3.960 0.264 0.000 0.251 100 G HA3 -0.277 3.842 3.960 0.264 0.000 0.251 100 G C 0.217 175.060 174.900 -0.096 0.000 1.008 100 G CA -0.055 44.981 45.100 -0.107 0.000 0.724 100 G HN 0.662 nan 8.290 nan 0.000 0.514 101 R N -0.143 120.326 120.500 -0.051 0.000 2.832 101 R HA 0.661 5.160 4.340 0.264 0.000 0.271 101 R C 0.580 176.900 176.300 0.034 0.000 0.996 101 R CA -0.085 55.999 56.100 -0.027 0.000 0.977 101 R CB 1.213 31.493 30.300 -0.034 0.000 1.168 101 R HN 0.310 nan 8.270 nan 0.000 0.482 102 T N -2.075 112.506 114.554 0.045 0.000 2.913 102 T HA 0.027 4.536 4.350 0.264 0.000 0.287 102 T C 1.221 176.004 174.700 0.139 0.000 1.008 102 T CA -0.864 61.298 62.100 0.104 0.000 1.067 102 T CB 1.047 69.968 68.868 0.089 0.000 0.996 102 T HN 0.772 nan 8.240 nan 0.000 0.513 103 W N 3.401 124.725 121.300 0.040 0.000 2.290 103 W HA -0.326 4.493 4.660 0.265 0.000 0.323 103 W C 1.286 177.821 176.519 0.027 0.000 1.260 103 W CA 2.464 59.833 57.345 0.041 0.000 1.266 103 W CB -0.609 28.874 29.460 0.039 0.000 1.149 103 W HN 0.927 nan 8.180 nan 0.000 0.482 104 N N 0.906 119.603 118.700 -0.006 0.000 2.461 104 N HA -0.106 4.792 4.740 0.264 0.000 0.188 104 N C 0.124 175.562 175.510 -0.120 0.000 1.134 104 N CA 0.776 53.747 53.050 -0.133 0.000 0.878 104 N CB -1.168 37.352 38.487 0.056 0.000 0.972 104 N HN -0.061 nan 8.380 nan 0.000 0.456 105 D N 1.430 121.778 120.400 -0.087 0.000 2.531 105 D HA -0.010 4.788 4.640 0.264 0.000 0.239 105 D C -1.330 174.909 176.300 -0.101 0.000 1.144 105 D CA -1.366 52.593 54.000 -0.069 0.000 0.869 105 D CB 1.195 41.967 40.800 -0.046 0.000 1.160 105 D HN 0.051 nan 8.370 nan 0.000 0.484 106 P HA -0.177 nan 4.420 nan 0.000 0.216 106 P C 1.454 178.718 177.300 -0.059 0.000 1.154 106 P CA 1.190 64.249 63.100 -0.068 0.000 0.865 106 P CB 0.142 31.818 31.700 -0.041 0.000 0.789 107 S N -1.217 114.460 115.700 -0.039 0.000 2.382 107 S HA -0.115 4.513 4.470 0.264 0.000 0.228 107 S C 1.856 176.449 174.600 -0.012 0.000 1.027 107 S CA 1.256 59.451 58.200 -0.008 0.000 0.991 107 S CB -1.007 62.194 63.200 0.001 0.000 0.823 107 S HN -0.133 nan 8.310 nan 0.000 0.469 108 V N 1.973 121.851 119.914 -0.060 0.000 2.358 108 V HA -0.099 4.179 4.120 0.264 0.000 0.246 108 V C 2.726 178.728 176.094 -0.154 0.000 1.047 108 V CA 1.567 63.813 62.300 -0.090 0.000 1.035 108 V CB -0.614 31.132 31.823 -0.129 0.000 0.658 108 V HN 0.483 nan 8.190 nan 0.000 0.452 109 Q N -0.285 119.387 119.800 -0.214 0.000 2.172 109 Q HA -0.198 4.301 4.340 0.264 0.000 0.200 109 Q C 2.177 178.105 176.000 -0.121 0.000 0.964 109 Q CA 1.331 56.983 55.803 -0.251 0.000 0.855 109 Q CB -0.277 28.296 28.738 -0.274 0.000 0.918 109 Q HN 0.736 nan 8.270 nan 0.000 0.444 110 Q N 0.716 120.491 119.800 -0.043 0.000 2.046 110 Q HA -0.163 4.336 4.340 0.264 0.000 0.200 110 Q C 1.033 177.139 176.000 0.176 0.000 0.975 110 Q CA 1.305 57.147 55.803 0.065 0.000 0.836 110 Q CB 0.223 29.007 28.738 0.077 0.000 0.896 110 Q HN 0.245 nan 8.270 nan 0.000 0.428 111 D N 0.823 121.298 120.400 0.125 0.000 2.144 111 D HA -0.154 4.645 4.640 0.264 0.000 0.199 111 D C 1.880 178.274 176.300 0.157 0.000 0.984 111 D CA 1.341 55.461 54.000 0.199 0.000 0.834 111 D CB -0.286 40.592 40.800 0.130 0.000 0.955 111 D HN 0.586 nan 8.370 nan 0.000 0.465 112 I N -1.716 118.857 120.570 0.005 0.000 3.176 112 I HA -0.045 4.283 4.170 0.264 0.000 0.275 112 I C 1.525 177.565 176.117 -0.127 0.000 1.298 112 I CA 0.796 62.050 61.300 -0.076 0.000 1.445 112 I CB -0.106 37.837 38.000 -0.096 0.000 1.075 112 I HN -0.217 nan 8.210 nan 0.000 0.482 113 K N 0.723 121.030 120.400 -0.156 0.000 2.366 113 K HA 0.076 4.554 4.320 0.264 0.000 0.198 113 K C 0.638 176.907 176.600 -0.551 0.000 1.044 113 K CA 1.064 57.103 56.287 -0.413 0.000 0.973 113 K CB 0.053 32.148 32.500 -0.676 0.000 0.767 113 K HN 0.388 nan 8.250 nan 0.000 0.475 114 F N 0.198 120.088 119.950 -0.101 0.000 2.654 114 F HA 0.255 4.942 4.527 0.267 0.000 0.303 114 F C 0.155 175.892 175.800 -0.104 0.000 1.099 114 F CA -0.294 57.665 58.000 -0.068 0.000 1.270 114 F CB 0.571 39.554 39.000 -0.028 0.000 1.024 114 F HN -0.238 nan 8.300 nan 0.000 0.548 115 L N 3.210 124.357 121.223 -0.127 0.000 2.316 115 L HA 0.351 4.850 4.340 0.264 0.000 0.280 115 L C -1.464 175.045 176.870 -0.601 0.000 1.006 115 L CA -1.561 52.985 54.840 -0.491 0.000 0.836 115 L CB 1.994 43.584 42.059 -0.782 0.000 1.221 115 L HN -0.194 nan 8.230 nan 0.000 0.418 116 P HA -0.064 nan 4.420 nan 0.000 0.236 116 P C 0.161 177.382 177.300 -0.132 0.000 1.177 116 P CA 0.491 63.489 63.100 -0.170 0.000 0.773 116 P CB -0.035 31.704 31.700 0.064 0.000 0.878 117 F N -0.257 119.691 119.950 -0.004 0.000 2.368 117 F HA 0.574 5.259 4.527 0.263 0.000 0.315 117 F C 0.626 176.438 175.800 0.019 0.000 1.145 117 F CA -1.898 56.111 58.000 0.014 0.000 1.095 117 F CB 0.228 39.224 39.000 -0.007 0.000 1.286 117 F HN -0.412 nan 8.300 nan 0.000 0.530 118 K N 1.035 121.599 120.400 0.273 0.000 2.201 118 K HA 0.575 5.053 4.320 0.264 0.000 0.278 118 K C -1.599 175.168 176.600 0.277 0.000 1.027 118 K CA -0.602 55.797 56.287 0.186 0.000 0.909 118 K CB 1.229 33.810 32.500 0.135 0.000 1.062 118 K HN 0.649 nan 8.250 nan 0.000 0.465 119 V N 5.543 125.605 119.914 0.246 0.000 2.409 119 V HA 0.280 4.558 4.120 0.264 0.000 0.291 119 V C -0.277 176.052 176.094 0.391 0.000 1.020 119 V CA -0.926 61.574 62.300 0.333 0.000 0.848 119 V CB 1.256 33.271 31.823 0.321 0.000 0.990 119 V HN 0.612 nan 8.190 nan 0.000 0.430 120 V N 1.447 121.514 119.914 0.254 0.000 2.732 120 V HA 0.651 4.929 4.120 0.264 0.000 0.310 120 V C -0.035 175.828 176.094 -0.385 0.000 1.053 120 V CA -0.874 61.385 62.300 -0.069 0.000 0.957 120 V CB 1.858 33.610 31.823 -0.117 0.000 1.018 120 V HN 0.926 nan 8.190 nan 0.000 0.452 121 E N 2.451 121.898 120.200 -1.255 0.000 2.257 121 E HA 0.394 4.903 4.350 0.264 0.000 0.278 121 E C -0.528 175.727 176.600 -0.575 0.000 1.049 121 E CA -0.345 55.338 56.400 -1.194 0.000 0.876 121 E CB 0.669 29.252 29.700 -1.862 0.000 1.035 121 E HN 0.790 nan 8.360 nan 0.000 0.419 122 K N 3.951 124.141 120.400 -0.350 0.000 2.550 122 K HA 0.161 4.639 4.320 0.264 0.000 0.252 122 K C -0.920 175.482 176.600 -0.330 0.000 0.943 122 K CA -0.687 55.315 56.287 -0.475 0.000 0.806 122 K CB 0.920 32.886 32.500 -0.889 0.000 1.289 122 K HN 0.447 nan 8.250 nan 0.000 0.435 123 K N 3.002 123.253 120.400 -0.248 0.000 3.100 123 K HA -0.273 4.205 4.320 0.264 0.000 0.261 123 K C -0.159 176.455 176.600 0.024 0.000 0.920 123 K CA 1.291 57.528 56.287 -0.082 0.000 0.683 123 K CB -2.076 30.403 32.500 -0.035 0.000 1.349 123 K HN 1.138 nan 8.250 nan 0.000 0.473 124 T N -4.939 109.619 114.554 0.008 0.000 6.412 124 T HA -0.282 4.227 4.350 0.264 0.000 0.279 124 T C 0.036 174.855 174.700 0.197 0.000 2.177 124 T CA 1.849 64.001 62.100 0.086 0.000 3.599 124 T CB -1.105 67.809 68.868 0.077 0.000 1.259 124 T HN 0.525 nan 8.240 nan 0.000 1.146 125 K N 1.854 122.393 120.400 0.231 0.000 2.238 125 K HA 0.641 5.119 4.320 0.264 0.000 0.239 125 K C -3.000 173.866 176.600 0.443 0.000 0.987 125 K CA -2.472 54.008 56.287 0.323 0.000 0.857 125 K CB 1.688 34.396 32.500 0.347 0.000 1.154 125 K HN 0.019 nan 8.250 nan 0.000 0.439 126 P HA 0.106 nan 4.420 nan 0.000 0.262 126 P C -1.332 176.195 177.300 0.377 0.000 1.620 126 P CA -0.253 63.138 63.100 0.485 0.000 1.089 126 P CB -0.043 31.861 31.700 0.339 0.000 1.601 127 Y N 3.219 123.613 120.300 0.157 0.000 2.377 127 Y HA 0.117 4.826 4.550 0.265 0.000 0.330 127 Y C 1.310 177.297 175.900 0.144 0.000 1.108 127 Y CA -0.399 57.767 58.100 0.111 0.000 1.308 127 Y CB 0.450 38.929 38.460 0.031 0.000 1.216 127 Y HN 0.256 nan 8.280 nan 0.000 0.518 128 I N 3.703 124.413 120.570 0.234 0.000 2.471 128 I HA 0.069 4.397 4.170 0.264 0.000 0.286 128 I C 0.181 176.441 176.117 0.238 0.000 1.079 128 I CA -0.542 60.898 61.300 0.233 0.000 1.398 128 I CB 0.363 38.423 38.000 0.099 0.000 1.403 128 I HN 0.576 nan 8.210 nan 0.000 0.530 129 Q N 5.935 125.863 119.800 0.212 0.000 2.307 129 Q HA 0.660 5.159 4.340 0.264 0.000 0.262 129 Q C -1.054 175.022 176.000 0.127 0.000 0.961 129 Q CA -0.542 55.337 55.803 0.128 0.000 0.882 129 Q CB 1.783 30.571 28.738 0.084 0.000 1.264 129 Q HN 0.617 nan 8.270 nan 0.000 0.446 130 V N 0.010 119.960 119.914 0.059 0.000 3.130 130 V HA 0.510 4.789 4.120 0.264 0.000 0.310 130 V C -0.963 175.097 176.094 -0.057 0.000 1.158 130 V CA -1.190 61.131 62.300 0.036 0.000 1.029 130 V CB 1.966 33.818 31.823 0.049 0.000 1.057 130 V HN 0.768 nan 8.190 nan 0.000 0.436 131 D N 1.020 121.413 120.400 -0.013 0.000 2.316 131 D HA 0.355 5.153 4.640 0.264 0.000 0.245 131 D C 0.440 176.704 176.300 -0.060 0.000 1.171 131 D CA -0.221 53.762 54.000 -0.028 0.000 0.856 131 D CB 1.452 42.270 40.800 0.029 0.000 1.090 131 D HN 0.487 nan 8.370 nan 0.000 0.476 132 I N 2.764 123.257 120.570 -0.128 0.000 3.428 132 I HA 0.232 4.561 4.170 0.264 0.000 0.286 132 I C 1.097 177.249 176.117 0.058 0.000 1.287 132 I CA 0.738 61.961 61.300 -0.128 0.000 1.396 132 I CB -0.497 37.406 38.000 -0.162 0.000 1.062 132 I HN 0.706 nan 8.210 nan 0.000 0.471 133 G N -1.012 107.819 108.800 0.052 0.000 2.931 133 G HA2 0.394 4.513 3.960 0.264 0.000 0.675 133 G HA3 0.394 4.513 3.960 0.264 0.000 0.675 133 G C 0.406 175.327 174.900 0.036 0.000 1.339 133 G CA -0.564 44.575 45.100 0.065 0.000 0.866 133 G HN 0.635 nan 8.290 nan 0.000 0.616 134 G N -0.172 108.649 108.800 0.036 0.000 2.221 134 G HA2 0.357 4.475 3.960 0.264 0.000 0.265 134 G HA3 0.357 4.475 3.960 0.264 0.000 0.265 134 G C 2.178 177.086 174.900 0.015 0.000 1.041 134 G CA 1.227 46.342 45.100 0.024 0.000 0.807 134 G HN 3.046 nan 8.290 nan 0.000 0.502 135 G N -2.021 106.789 108.800 0.017 0.000 2.175 135 G HA2 -0.284 3.835 3.960 0.264 0.000 0.265 135 G HA3 -0.284 3.835 3.960 0.264 0.000 0.265 135 G C 0.397 175.292 174.900 -0.008 0.000 0.979 135 G CA 1.038 46.143 45.100 0.008 0.000 0.663 135 G HN 1.104 nan 8.290 nan 0.000 0.533 136 Q N 0.844 120.636 119.800 -0.014 0.000 2.296 136 Q HA 0.422 4.921 4.340 0.264 0.000 0.262 136 Q C 0.380 176.343 176.000 -0.062 0.000 0.981 136 Q CA 0.348 56.130 55.803 -0.034 0.000 0.905 136 Q CB 1.124 29.845 28.738 -0.028 0.000 1.186 136 Q HN 0.242 nan 8.270 nan 0.000 0.399 137 T N 3.396 117.907 114.554 -0.072 0.000 2.882 137 T HA 0.388 4.897 4.350 0.264 0.000 0.287 137 T C -0.168 174.440 174.700 -0.153 0.000 0.992 137 T CA -0.291 61.751 62.100 -0.096 0.000 1.076 137 T CB 0.764 69.587 68.868 -0.074 0.000 0.961 137 T HN 0.237 nan 8.240 nan 0.000 0.490 138 K N 1.885 122.155 120.400 -0.216 0.000 2.498 138 K HA 0.471 4.950 4.320 0.264 0.000 0.254 138 K C -0.654 175.717 176.600 -0.382 0.000 0.933 138 K CA -0.667 55.402 56.287 -0.364 0.000 0.806 138 K CB 2.039 34.209 32.500 -0.549 0.000 1.301 138 K HN 0.767 nan 8.250 nan 0.000 0.432 139 T N -0.676 113.651 114.554 -0.377 0.000 2.929 139 T HA 0.711 5.220 4.350 0.264 0.000 0.284 139 T C -0.406 174.054 174.700 -0.399 0.000 1.014 139 T CA -0.581 61.409 62.100 -0.185 0.000 1.051 139 T CB 0.665 69.560 68.868 0.046 0.000 1.028 139 T HN 0.270 nan 8.240 nan 0.000 0.485 140 F N 0.308 120.311 119.950 0.088 0.000 2.561 140 F HA 0.646 5.332 4.527 0.265 0.000 0.313 140 F C 0.474 176.056 175.800 -0.364 0.000 1.126 140 F CA -1.175 56.780 58.000 -0.075 0.000 0.918 140 F CB 1.744 40.711 39.000 -0.056 0.000 1.199 140 F HN 0.969 nan 8.300 nan 0.000 0.444 141 A N 3.904 126.369 122.820 -0.592 0.000 2.425 141 A HA 0.407 4.885 4.320 0.264 0.000 0.242 141 A C -1.807 175.610 177.584 -0.279 0.000 1.077 141 A CA -1.042 50.483 52.037 -0.853 0.000 0.781 141 A CB 0.030 18.568 19.000 -0.770 0.000 1.020 141 A HN 0.622 nan 8.150 nan 0.000 0.494 142 P HA -0.207 nan 4.420 nan 0.000 0.217 142 P C 1.267 178.521 177.300 -0.075 0.000 1.148 142 P CA 1.647 64.695 63.100 -0.088 0.000 0.828 142 P CB 0.125 31.799 31.700 -0.042 0.000 0.783 143 E N 0.438 120.590 120.200 -0.080 0.000 2.204 143 E HA -0.197 4.312 4.350 0.264 0.000 0.194 143 E C 1.448 178.026 176.600 -0.037 0.000 0.989 143 E CA 1.231 57.603 56.400 -0.046 0.000 0.824 143 E CB -0.877 28.803 29.700 -0.033 0.000 0.756 143 E HN 0.381 nan 8.360 nan 0.000 0.477 144 E N 0.178 120.356 120.200 -0.036 0.000 2.285 144 E HA -0.033 4.475 4.350 0.264 0.000 0.194 144 E C 2.009 178.575 176.600 -0.058 0.000 0.997 144 E CA 0.252 56.661 56.400 0.014 0.000 0.845 144 E CB 0.139 29.925 29.700 0.144 0.000 0.782 144 E HN 0.245 nan 8.360 nan 0.000 0.491 145 I N 0.678 121.183 120.570 -0.108 0.000 2.235 145 I HA -0.146 4.183 4.170 0.264 0.000 0.241 145 I C 2.251 178.290 176.117 -0.130 0.000 1.085 145 I CA 1.054 62.243 61.300 -0.186 0.000 1.378 145 I CB -1.035 36.846 38.000 -0.197 0.000 1.076 145 I HN -0.047 nan 8.210 nan 0.000 0.415 146 S N 1.309 116.960 115.700 -0.082 0.000 2.399 146 S HA -0.126 4.502 4.470 0.264 0.000 0.231 146 S C 2.221 176.797 174.600 -0.040 0.000 1.022 146 S CA 1.245 59.416 58.200 -0.048 0.000 0.983 146 S CB -0.320 62.869 63.200 -0.019 0.000 0.803 146 S HN 0.528 nan 8.310 nan 0.000 0.480 147 A N 1.649 124.446 122.820 -0.038 0.000 1.940 147 A HA -0.117 4.362 4.320 0.264 0.000 0.219 147 A C 2.119 179.679 177.584 -0.039 0.000 1.176 147 A CA 1.545 53.565 52.037 -0.027 0.000 0.631 147 A CB -0.634 18.358 19.000 -0.013 0.000 0.814 147 A HN 0.501 nan 8.150 nan 0.000 0.446 148 M N -0.800 118.758 119.600 -0.070 0.000 2.117 148 M HA -0.134 4.504 4.480 0.264 0.000 0.262 148 M C 2.083 178.342 176.300 -0.068 0.000 1.065 148 M CA 1.462 56.711 55.300 -0.086 0.000 1.114 148 M CB -0.527 31.979 32.600 -0.157 0.000 1.361 148 M HN 0.246 nan 8.290 nan 0.000 0.408 149 V N 0.791 120.666 119.914 -0.064 0.000 2.343 149 V HA -0.241 4.037 4.120 0.264 0.000 0.247 149 V C 2.302 178.384 176.094 -0.019 0.000 1.051 149 V CA 1.602 63.881 62.300 -0.035 0.000 1.036 149 V CB -0.678 31.132 31.823 -0.022 0.000 0.654 149 V HN 0.457 nan 8.190 nan 0.000 0.451 150 L N -0.310 120.901 121.223 -0.019 0.000 2.083 150 L HA -0.168 4.330 4.340 0.264 0.000 0.209 150 L C 2.635 179.498 176.870 -0.012 0.000 1.083 150 L CA 1.824 56.657 54.840 -0.012 0.000 0.752 150 L CB -0.920 41.132 42.059 -0.012 0.000 0.899 150 L HN 0.350 nan 8.230 nan 0.000 0.433 151 T N -0.685 113.859 114.554 -0.017 0.000 2.759 151 T HA -0.238 4.270 4.350 0.264 0.000 0.269 151 T C 1.901 176.595 174.700 -0.010 0.000 1.042 151 T CA 1.604 63.696 62.100 -0.012 0.000 1.140 151 T CB -0.091 68.768 68.868 -0.015 0.000 0.864 151 T HN 0.130 nan 8.240 nan 0.000 0.455 152 K N 0.688 121.079 120.400 -0.015 0.000 2.097 152 K HA 0.027 4.506 4.320 0.264 0.000 0.205 152 K C 2.080 178.678 176.600 -0.002 0.000 1.050 152 K CA 1.093 57.373 56.287 -0.010 0.000 0.938 152 K CB -0.246 32.245 32.500 -0.015 0.000 0.718 152 K HN 0.086 nan 8.250 nan 0.000 0.442 153 M N 1.124 120.723 119.600 -0.002 0.000 2.132 153 M HA -0.073 4.565 4.480 0.264 0.000 0.263 153 M C 2.056 178.357 176.300 0.002 0.000 1.065 153 M CA 1.630 56.929 55.300 -0.000 0.000 1.122 153 M CB -0.996 31.604 32.600 -0.001 0.000 1.365 153 M HN 0.202 nan 8.290 nan 0.000 0.411 154 K N 0.607 121.009 120.400 0.003 0.000 2.057 154 K HA -0.185 4.294 4.320 0.264 0.000 0.207 154 K C 1.705 178.314 176.600 0.015 0.000 1.049 154 K CA 1.643 57.935 56.287 0.009 0.000 0.931 154 K CB 0.022 32.525 32.500 0.005 0.000 0.714 154 K HN 0.398 nan 8.250 nan 0.000 0.440 155 E N -0.404 119.803 120.200 0.012 0.000 2.208 155 E HA -0.086 4.422 4.350 0.264 0.000 0.193 155 E C 1.827 178.441 176.600 0.023 0.000 0.988 155 E CA 1.311 57.721 56.400 0.016 0.000 0.828 155 E CB 0.094 29.800 29.700 0.010 0.000 0.763 155 E HN 0.318 nan 8.360 nan 0.000 0.478 156 T N 0.924 115.488 114.554 0.017 0.000 2.708 156 T HA -0.187 4.321 4.350 0.264 0.000 0.266 156 T C 2.031 176.753 174.700 0.036 0.000 1.037 156 T CA 1.325 63.437 62.100 0.019 0.000 1.146 156 T CB -0.244 68.626 68.868 0.002 0.000 0.865 156 T HN 0.268 nan 8.240 nan 0.000 0.435 157 A N 1.723 124.561 122.820 0.029 0.000 1.877 157 A HA -0.130 4.348 4.320 0.264 0.000 0.216 157 A C 2.145 179.793 177.584 0.106 0.000 1.186 157 A CA 1.607 53.675 52.037 0.052 0.000 0.620 157 A CB -0.601 18.416 19.000 0.029 0.000 0.822 157 A HN 0.586 nan 8.150 nan 0.000 0.443 158 E N -0.224 120.019 120.200 0.072 0.000 2.265 158 E HA -0.067 4.441 4.350 0.264 0.000 0.196 158 E C 2.056 178.694 176.600 0.063 0.000 0.996 158 E CA 0.710 57.149 56.400 0.064 0.000 0.832 158 E CB -0.228 29.496 29.700 0.041 0.000 0.756 158 E HN 0.644 nan 8.360 nan 0.000 0.491 159 A N 0.548 123.412 122.820 0.073 0.000 1.930 159 A HA -0.137 4.341 4.320 0.264 0.000 0.215 159 A C 1.933 179.567 177.584 0.085 0.000 1.176 159 A CA 0.675 52.749 52.037 0.061 0.000 0.632 159 A CB -0.494 18.538 19.000 0.053 0.000 0.819 159 A HN 0.384 nan 8.150 nan 0.000 0.445 160 Y N 0.299 120.593 120.300 -0.010 0.000 2.293 160 Y HA -0.040 4.669 4.550 0.266 0.000 0.291 160 Y C 1.689 177.580 175.900 -0.014 0.000 1.137 160 Y CA 1.728 59.820 58.100 -0.014 0.000 1.202 160 Y CB -0.071 38.379 38.460 -0.018 0.000 0.990 160 Y HN 0.195 nan 8.280 nan 0.000 0.537 161 L N -1.123 120.124 121.223 0.040 0.000 2.416 161 L HA 0.212 4.710 4.340 0.264 0.000 0.216 161 L C 1.908 178.742 176.870 -0.059 0.000 1.098 161 L CA 0.709 55.535 54.840 -0.023 0.000 0.840 161 L CB -0.368 41.749 42.059 0.097 0.000 0.981 161 L HN 0.406 nan 8.230 nan 0.000 0.462 162 G N 1.185 109.964 108.800 -0.036 0.000 2.148 162 G HA2 -0.286 3.833 3.960 0.264 0.000 0.254 162 G HA3 -0.286 3.833 3.960 0.264 0.000 0.254 162 G C 0.202 175.098 174.900 -0.008 0.000 0.981 162 G CA 0.794 45.876 45.100 -0.030 0.000 0.670 162 G HN 0.467 nan 8.290 nan 0.000 0.528 163 K N -1.142 119.263 120.400 0.009 0.000 2.533 163 K HA 0.695 5.174 4.320 0.264 0.000 0.272 163 K C -0.647 175.970 176.600 0.027 0.000 0.985 163 K CA -1.335 54.961 56.287 0.015 0.000 0.876 163 K CB 1.393 33.902 32.500 0.014 0.000 1.452 163 K HN -0.092 nan 8.250 nan 0.000 0.439 164 K N 1.121 121.537 120.400 0.027 0.000 2.326 164 K HA 0.237 4.715 4.320 0.264 0.000 0.275 164 K C -0.266 176.360 176.600 0.044 0.000 1.018 164 K CA -0.514 55.793 56.287 0.033 0.000 0.962 164 K CB 1.113 33.630 32.500 0.029 0.000 0.953 164 K HN 0.431 nan 8.250 nan 0.000 0.475 165 V N 2.219 122.161 119.914 0.048 0.000 2.547 165 V HA 0.234 4.512 4.120 0.264 0.000 0.299 165 V C 1.125 177.257 176.094 0.064 0.000 1.040 165 V CA -0.163 62.174 62.300 0.062 0.000 0.913 165 V CB 1.726 33.581 31.823 0.054 0.000 0.992 165 V HN 1.035 nan 8.190 nan 0.000 0.449 166 T N 0.153 114.774 114.554 0.111 0.000 2.969 166 T HA 0.315 4.824 4.350 0.264 0.000 0.258 166 T C 0.239 174.912 174.700 -0.045 0.000 0.962 166 T CA 0.137 62.287 62.100 0.084 0.000 0.903 166 T CB 0.084 69.072 68.868 0.200 0.000 1.177 166 T HN 0.603 nan 8.240 nan 0.000 0.511 167 H N 0.624 119.699 119.070 0.009 0.000 2.821 167 H HA 0.882 5.596 4.556 0.264 0.000 0.373 167 H C -0.627 174.704 175.328 0.004 0.000 1.165 167 H CA -0.201 55.851 56.048 0.006 0.000 1.154 167 H CB 2.107 31.872 29.762 0.005 0.000 1.765 167 H HN 0.501 nan 8.280 nan 0.000 0.549 168 A N 1.306 124.177 122.820 0.086 0.000 2.606 168 A HA 0.637 5.116 4.320 0.264 0.000 0.293 168 A C -1.533 176.070 177.584 0.031 0.000 1.082 168 A CA -0.623 51.440 52.037 0.044 0.000 0.685 168 A CB 1.300 20.307 19.000 0.012 0.000 1.284 168 A HN 0.418 nan 8.150 nan 0.000 0.408 169 V N 1.465 121.388 119.914 0.015 0.000 2.384 169 V HA 0.534 4.812 4.120 0.264 0.000 0.287 169 V C -0.410 175.677 176.094 -0.012 0.000 1.020 169 V CA -0.404 61.897 62.300 0.001 0.000 0.850 169 V CB 1.232 33.052 31.823 -0.006 0.000 0.987 169 V HN 0.689 nan 8.190 nan 0.000 0.436 170 V N 4.026 123.929 119.914 -0.018 0.000 2.628 170 V HA 0.635 4.914 4.120 0.264 0.000 0.306 170 V C 0.354 176.418 176.094 -0.051 0.000 1.045 170 V CA -0.536 61.746 62.300 -0.029 0.000 0.905 170 V CB 2.411 34.222 31.823 -0.020 0.000 0.997 170 V HN 0.967 nan 8.190 nan 0.000 0.436 171 T N 1.077 115.586 114.554 -0.075 0.000 2.929 171 T HA 0.831 5.340 4.350 0.264 0.000 0.284 171 T C -0.409 174.171 174.700 -0.200 0.000 1.014 171 T CA -0.616 61.411 62.100 -0.122 0.000 1.051 171 T CB 1.777 70.573 68.868 -0.120 0.000 1.028 171 T HN 1.017 nan 8.240 nan 0.000 0.485 172 V N -1.856 117.881 119.914 -0.295 0.000 3.040 172 V HA 0.840 5.118 4.120 0.264 0.000 0.312 172 V C -3.210 172.492 176.094 -0.654 0.000 1.115 172 V CA -3.261 58.684 62.300 -0.592 0.000 0.998 172 V CB 1.640 33.118 31.823 -0.575 0.000 1.042 172 V HN 0.729 nan 8.190 nan 0.000 0.433 173 P HA 0.336 nan 4.420 nan 0.000 0.272 173 P C 0.580 177.478 177.300 -0.671 0.000 1.223 173 P CA 0.374 62.986 63.100 -0.814 0.000 0.784 173 P CB 1.020 32.004 31.700 -1.193 0.000 0.923 174 A N 2.226 124.823 122.820 -0.372 0.000 2.015 174 A HA -0.192 4.287 4.320 0.264 0.000 0.219 174 A C 1.632 179.183 177.584 -0.055 0.000 1.163 174 A CA 1.431 53.376 52.037 -0.155 0.000 0.646 174 A CB -1.681 17.288 19.000 -0.052 0.000 0.806 174 A HN 0.740 nan 8.150 nan 0.000 0.448 175 Y N -3.604 116.724 120.300 0.047 0.000 2.583 175 Y HA 0.389 5.096 4.550 0.261 0.000 0.293 175 Y C 0.280 176.311 175.900 0.219 0.000 1.157 175 Y CA -1.457 56.705 58.100 0.103 0.000 1.315 175 Y CB -0.760 37.746 38.460 0.076 0.000 1.021 175 Y HN 0.073 nan 8.280 nan 0.000 0.536 176 F N 4.105 123.896 119.950 -0.265 0.000 2.572 176 F HA 0.091 4.777 4.527 0.266 0.000 0.370 176 F C 0.694 176.476 175.800 -0.030 0.000 1.103 176 F CA -1.082 56.838 58.000 -0.133 0.000 1.286 176 F CB 0.066 38.955 39.000 -0.185 0.000 1.105 176 F HN 0.307 nan 8.300 nan 0.000 0.583 177 N N 1.056 119.798 118.700 0.071 0.000 2.604 177 N HA 0.174 5.073 4.740 0.264 0.000 0.297 177 N C 0.427 175.950 175.510 0.021 0.000 1.266 177 N CA -0.512 52.563 53.050 0.042 0.000 0.961 177 N CB 0.138 38.633 38.487 0.013 0.000 1.166 177 N HN 0.316 nan 8.380 nan 0.000 0.601 178 D N -0.352 120.058 120.400 0.017 0.000 2.116 178 D HA -0.141 4.657 4.640 0.264 0.000 0.193 178 D C 1.692 177.993 176.300 0.001 0.000 0.998 178 D CA 2.329 56.339 54.000 0.016 0.000 0.836 178 D CB -0.756 40.053 40.800 0.014 0.000 0.951 178 D HN 0.691 nan 8.370 nan 0.000 0.449 179 A N 0.535 123.341 122.820 -0.023 0.000 1.930 179 A HA -0.200 4.278 4.320 0.264 0.000 0.217 179 A C 2.127 179.667 177.584 -0.073 0.000 1.175 179 A CA 1.328 53.343 52.037 -0.036 0.000 0.627 179 A CB -0.499 18.479 19.000 -0.036 0.000 0.815 179 A HN 0.226 nan 8.150 nan 0.000 0.443 180 Q N -0.635 119.072 119.800 -0.155 0.000 2.046 180 Q HA -0.143 4.355 4.340 0.264 0.000 0.200 180 Q C 2.370 178.365 176.000 -0.009 0.000 0.975 180 Q CA 1.416 57.037 55.803 -0.304 0.000 0.836 180 Q CB -0.188 28.010 28.738 -0.899 0.000 0.896 180 Q HN 0.611 nan 8.270 nan 0.000 0.428 181 R N 0.443 121.007 120.500 0.106 0.000 2.080 181 R HA -0.224 4.275 4.340 0.264 0.000 0.236 181 R C 2.366 178.711 176.300 0.075 0.000 1.137 181 R CA 1.720 57.908 56.100 0.148 0.000 0.943 181 R CB -0.245 30.118 30.300 0.105 0.000 0.846 181 R HN 0.152 nan 8.270 nan 0.000 0.431 182 Q N 0.511 120.334 119.800 0.038 0.000 2.124 182 Q HA -0.086 4.412 4.340 0.264 0.000 0.202 182 Q C 1.842 177.854 176.000 0.020 0.000 0.977 182 Q CA 2.051 57.869 55.803 0.024 0.000 0.850 182 Q CB -0.209 28.537 28.738 0.014 0.000 0.901 182 Q HN 0.367 nan 8.270 nan 0.000 0.429 183 A N -0.988 121.840 122.820 0.013 0.000 1.968 183 A HA -0.100 4.378 4.320 0.264 0.000 0.217 183 A C 2.209 179.807 177.584 0.024 0.000 1.169 183 A CA 1.663 53.705 52.037 0.007 0.000 0.638 183 A CB -0.764 18.226 19.000 -0.016 0.000 0.812 183 A HN 0.479 nan 8.150 nan 0.000 0.446 184 T N 0.068 114.656 114.554 0.056 0.000 2.788 184 T HA -0.121 4.388 4.350 0.264 0.000 0.268 184 T C 1.897 176.617 174.700 0.033 0.000 1.044 184 T CA 1.620 63.760 62.100 0.067 0.000 1.139 184 T CB -0.140 68.800 68.868 0.119 0.000 0.867 184 T HN 0.503 nan 8.240 nan 0.000 0.454 185 K N 0.705 121.122 120.400 0.028 0.000 2.097 185 K HA -0.090 4.388 4.320 0.264 0.000 0.205 185 K C 2.015 178.617 176.600 0.003 0.000 1.050 185 K CA 1.246 57.540 56.287 0.012 0.000 0.938 185 K CB -0.098 32.410 32.500 0.012 0.000 0.718 185 K HN 0.288 nan 8.250 nan 0.000 0.442 186 D N 0.851 121.255 120.400 0.007 0.000 2.117 186 D HA -0.136 4.663 4.640 0.264 0.000 0.197 186 D C 1.840 178.140 176.300 0.000 0.000 0.987 186 D CA 1.151 55.153 54.000 0.003 0.000 0.829 186 D CB -0.221 40.582 40.800 0.006 0.000 0.961 186 D HN 0.157 nan 8.370 nan 0.000 0.460 187 A N 1.331 124.152 122.820 0.002 0.000 1.873 187 A HA -0.139 4.340 4.320 0.264 0.000 0.218 187 A C 2.421 180.001 177.584 -0.006 0.000 1.193 187 A CA 2.595 54.630 52.037 -0.003 0.000 0.629 187 A CB -1.380 17.620 19.000 0.001 0.000 0.826 187 A HN 0.301 nan 8.150 nan 0.000 0.447 188 G N -0.973 107.823 108.800 -0.007 0.000 2.631 188 G HA2 -0.324 3.794 3.960 0.264 0.000 0.219 188 G HA3 -0.324 3.794 3.960 0.264 0.000 0.219 188 G C 1.604 176.489 174.900 -0.024 0.000 1.214 188 G CA 2.027 47.117 45.100 -0.017 0.000 0.785 188 G HN 0.455 nan 8.290 nan 0.000 0.596 189 T N 1.199 115.740 114.554 -0.022 0.000 2.699 189 T HA -0.131 4.377 4.350 0.264 0.000 0.268 189 T C 2.390 177.082 174.700 -0.015 0.000 1.036 189 T CA 1.360 63.445 62.100 -0.025 0.000 1.147 189 T CB -0.188 68.671 68.868 -0.015 0.000 0.862 189 T HN 0.270 nan 8.240 nan 0.000 0.446 190 I N 1.100 121.667 120.570 -0.005 0.000 2.315 190 I HA -0.084 4.244 4.170 0.264 0.000 0.248 190 I C 2.650 178.769 176.117 0.003 0.000 1.117 190 I CA 0.895 62.199 61.300 0.006 0.000 1.404 190 I CB -0.300 37.708 38.000 0.014 0.000 1.071 190 I HN 0.167 nan 8.210 nan 0.000 0.419 191 A N 0.331 123.147 122.820 -0.005 0.000 2.239 191 A HA 0.183 4.662 4.320 0.264 0.000 0.209 191 A C 1.848 179.425 177.584 -0.011 0.000 1.171 191 A CA 0.877 52.909 52.037 -0.008 0.000 0.768 191 A CB -0.905 18.088 19.000 -0.013 0.000 0.790 191 A HN 0.596 nan 8.150 nan 0.000 0.478 192 G N -1.533 107.256 108.800 -0.017 0.000 2.160 192 G HA2 -0.190 3.929 3.960 0.264 0.000 0.244 192 G HA3 -0.190 3.929 3.960 0.264 0.000 0.244 192 G C -0.121 174.749 174.900 -0.049 0.000 1.022 192 G CA 0.325 45.410 45.100 -0.026 0.000 0.741 192 G HN 0.460 nan 8.290 nan 0.000 0.508 193 L N 0.076 121.262 121.223 -0.062 0.000 2.341 193 L HA 0.432 4.930 4.340 0.264 0.000 0.278 193 L C 0.281 177.067 176.870 -0.140 0.000 1.005 193 L CA -0.846 53.940 54.840 -0.089 0.000 0.818 193 L CB 1.934 43.963 42.059 -0.049 0.000 1.259 193 L HN 0.282 nan 8.230 nan 0.000 0.418 194 N N 2.042 120.580 118.700 -0.271 0.000 2.439 194 N HA 0.260 5.159 4.740 0.264 0.000 0.249 194 N C -0.804 174.613 175.510 -0.155 0.000 1.003 194 N CA -0.622 52.256 53.050 -0.287 0.000 0.942 194 N CB 1.265 39.374 38.487 -0.629 0.000 1.115 194 N HN 0.301 nan 8.380 nan 0.000 0.505 195 V N 6.440 126.314 119.914 -0.066 0.000 2.341 195 V HA -0.011 4.267 4.120 0.264 0.000 0.248 195 V C 1.478 177.578 176.094 0.011 0.000 1.107 195 V CA 0.039 62.328 62.300 -0.017 0.000 1.069 195 V CB -0.256 31.561 31.823 -0.010 0.000 1.177 195 V HN 0.882 nan 8.190 nan 0.000 0.492 196 M N 1.900 121.530 119.600 0.049 0.000 2.149 196 M HA -0.041 4.597 4.480 0.264 0.000 0.261 196 M C 0.976 177.298 176.300 0.037 0.000 1.064 196 M CA 1.602 56.944 55.300 0.070 0.000 1.102 196 M CB -0.152 32.511 32.600 0.106 0.000 1.369 196 M HN 0.372 nan 8.290 nan 0.000 0.408 197 R N 0.286 120.801 120.500 0.024 0.000 2.621 197 R HA 0.542 5.041 4.340 0.264 0.000 0.284 197 R C -1.494 174.807 176.300 0.001 0.000 0.998 197 R CA -0.402 55.705 56.100 0.012 0.000 0.895 197 R CB 1.531 31.835 30.300 0.007 0.000 1.195 197 R HN 0.044 nan 8.270 nan 0.000 0.450 198 I N 5.216 125.785 120.570 -0.001 0.000 2.339 198 I HA 0.433 4.761 4.170 0.264 0.000 0.290 198 I C -0.082 176.017 176.117 -0.029 0.000 0.994 198 I CA -0.528 60.763 61.300 -0.015 0.000 1.191 198 I CB 1.330 39.329 38.000 -0.002 0.000 1.343 198 I HN 0.507 nan 8.210 nan 0.000 0.458 199 I N 5.888 126.426 120.570 -0.053 0.000 2.530 199 I HA 0.293 4.621 4.170 0.264 0.000 0.297 199 I C 0.155 176.206 176.117 -0.110 0.000 1.011 199 I CA -0.870 60.389 61.300 -0.068 0.000 1.107 199 I CB 1.796 39.754 38.000 -0.069 0.000 1.285 199 I HN 0.454 nan 8.210 nan 0.000 0.436 200 N N 4.145 122.773 118.700 -0.120 0.000 2.492 200 N HA 0.020 4.919 4.740 0.264 0.000 0.260 200 N C 0.743 176.148 175.510 -0.175 0.000 1.215 200 N CA 0.128 53.082 53.050 -0.160 0.000 0.923 200 N CB 0.877 39.283 38.487 -0.135 0.000 1.092 200 N HN 0.588 nan 8.380 nan 0.000 0.448 201 E N 1.737 121.819 120.200 -0.197 0.000 2.058 201 E HA -0.154 4.354 4.350 0.264 0.000 0.194 201 E C -0.797 175.726 176.600 -0.130 0.000 0.997 201 E CA 1.186 57.489 56.400 -0.161 0.000 0.801 201 E CB -0.510 29.083 29.700 -0.177 0.000 0.746 201 E HN 0.595 nan 8.360 nan 0.000 0.450 202 P HA -0.065 nan 4.420 nan 0.000 0.225 202 P C 1.018 178.220 177.300 -0.164 0.000 1.156 202 P CA 1.228 64.268 63.100 -0.100 0.000 0.787 202 P CB 0.157 31.812 31.700 -0.074 0.000 0.802 203 T N 0.354 114.759 114.554 -0.249 0.000 2.770 203 T HA -0.009 4.500 4.350 0.264 0.000 0.263 203 T C 2.109 176.536 174.700 -0.455 0.000 1.039 203 T CA 1.571 63.374 62.100 -0.496 0.000 1.142 203 T CB -0.811 67.782 68.868 -0.459 0.000 0.868 203 T HN 0.048 nan 8.240 nan 0.000 0.435 204 A N 1.638 124.308 122.820 -0.249 0.000 1.908 204 A HA 0.043 4.522 4.320 0.264 0.000 0.218 204 A C 2.631 180.164 177.584 -0.085 0.000 1.181 204 A CA 2.010 53.962 52.037 -0.143 0.000 0.627 204 A CB -1.159 17.787 19.000 -0.090 0.000 0.818 204 A HN 0.510 nan 8.150 nan 0.000 0.445 205 A N -0.236 122.540 122.820 -0.073 0.000 1.908 205 A HA 0.115 4.594 4.320 0.264 0.000 0.218 205 A C 2.510 180.126 177.584 0.054 0.000 1.181 205 A CA 2.266 54.306 52.037 0.004 0.000 0.627 205 A CB -1.006 18.009 19.000 0.025 0.000 0.818 205 A HN 1.105 nan 8.150 nan 0.000 0.445 206 A N -0.221 122.572 122.820 -0.046 0.000 1.898 206 A HA -0.028 4.451 4.320 0.264 0.000 0.216 206 A C 2.088 179.736 177.584 0.107 0.000 1.181 206 A CA 1.406 53.459 52.037 0.025 0.000 0.620 206 A CB -0.589 18.343 19.000 -0.113 0.000 0.819 206 A HN 0.490 nan 8.150 nan 0.000 0.442 207 I N -0.088 120.471 120.570 -0.018 0.000 2.286 207 I HA -0.290 4.039 4.170 0.264 0.000 0.248 207 I C 2.897 179.087 176.117 0.121 0.000 1.115 207 I CA 0.976 62.334 61.300 0.096 0.000 1.392 207 I CB -0.256 37.759 38.000 0.026 0.000 1.065 207 I HN 0.359 nan 8.210 nan 0.000 0.418 208 A N 0.020 122.884 122.820 0.073 0.000 1.933 208 A HA -0.206 4.273 4.320 0.264 0.000 0.218 208 A C 1.831 179.289 177.584 -0.210 0.000 1.175 208 A CA 1.414 53.441 52.037 -0.017 0.000 0.628 208 A CB -0.858 18.016 19.000 -0.210 0.000 0.814 208 A HN 0.464 nan 8.150 nan 0.000 0.444 209 Y N 0.102 120.373 120.300 -0.049 0.000 2.477 209 Y HA 0.314 5.033 4.550 0.282 0.000 0.303 209 Y C 1.800 177.718 175.900 0.029 0.000 1.202 209 Y CA 0.027 58.104 58.100 -0.038 0.000 1.282 209 Y CB -0.540 37.897 38.460 -0.038 0.000 1.071 209 Y HN 0.428 nan 8.280 nan 0.000 0.510 210 G N 0.576 109.482 108.800 0.177 0.000 2.337 210 G HA2 -0.347 3.771 3.960 0.264 0.000 0.290 210 G HA3 -0.347 3.771 3.960 0.264 0.000 0.290 210 G C 1.023 176.027 174.900 0.173 0.000 1.003 210 G CA 0.774 45.974 45.100 0.166 0.000 0.825 210 G HN 0.557 nan 8.290 nan 0.000 0.509 211 L N 0.406 121.761 121.223 0.220 0.000 2.450 211 L HA 0.005 4.504 4.340 0.264 0.000 0.224 211 L C 2.306 179.259 176.870 0.139 0.000 1.149 211 L CA 1.350 56.298 54.840 0.180 0.000 0.816 211 L CB -0.213 41.966 42.059 0.200 0.000 0.932 211 L HN 0.499 nan 8.230 nan 0.000 0.449 212 D N -1.084 119.433 120.400 0.196 0.000 2.319 212 D HA -0.088 4.711 4.640 0.264 0.000 0.230 212 D C 0.983 177.281 176.300 -0.003 0.000 1.094 212 D CA 0.263 54.271 54.000 0.014 0.000 0.856 212 D CB 0.159 41.073 40.800 0.189 0.000 0.915 212 D HN 0.092 nan 8.370 nan 0.000 0.517 213 K N 0.605 121.024 120.400 0.031 0.000 2.618 213 K HA 0.299 4.777 4.320 0.264 0.000 0.207 213 K C -0.139 176.465 176.600 0.008 0.000 1.058 213 K CA -0.275 56.026 56.287 0.023 0.000 1.086 213 K CB 1.060 33.589 32.500 0.048 0.000 0.827 213 K HN 0.140 nan 8.250 nan 0.000 0.481 214 R N 0.174 120.666 120.500 -0.012 0.000 2.807 214 R HA 0.290 4.789 4.340 0.264 0.000 0.276 214 R C -0.265 176.014 176.300 -0.035 0.000 0.979 214 R CA -0.688 55.403 56.100 -0.016 0.000 0.928 214 R CB 1.982 32.276 30.300 -0.010 0.000 1.191 214 R HN 0.015 nan 8.270 nan 0.000 0.471 215 E N 0.767 120.950 120.200 -0.027 0.000 2.343 215 E HA 0.459 4.968 4.350 0.264 0.000 0.269 215 E C -0.260 176.320 176.600 -0.033 0.000 1.047 215 E CA 0.252 56.633 56.400 -0.032 0.000 0.874 215 E CB 1.294 30.980 29.700 -0.022 0.000 1.033 215 E HN 0.768 nan 8.360 nan 0.000 0.409 216 G N 2.470 111.247 108.800 -0.039 0.000 2.351 216 G HA2 -0.076 4.043 3.960 0.264 0.000 0.353 216 G HA3 -0.076 4.043 3.960 0.264 0.000 0.353 216 G C -1.427 173.446 174.900 -0.044 0.000 1.358 216 G CA -0.771 44.308 45.100 -0.035 0.000 0.995 216 G HN 0.500 nan 8.290 nan 0.000 0.611 217 E N 0.363 120.542 120.200 -0.034 0.000 2.155 217 E HA 0.579 5.088 4.350 0.264 0.000 0.264 217 E C -0.698 175.887 176.600 -0.025 0.000 0.886 217 E CA -0.788 55.592 56.400 -0.034 0.000 0.752 217 E CB 0.749 30.436 29.700 -0.022 0.000 1.133 217 E HN 0.348 nan 8.360 nan 0.000 0.414 218 K N 2.933 123.316 120.400 -0.027 0.000 2.477 218 K HA 0.436 4.914 4.320 0.264 0.000 0.255 218 K C -0.939 175.661 176.600 0.001 0.000 0.952 218 K CA -1.030 55.249 56.287 -0.014 0.000 0.826 218 K CB 1.735 34.224 32.500 -0.017 0.000 1.331 218 K HN 0.492 nan 8.250 nan 0.000 0.437 219 N N 1.949 120.653 118.700 0.006 0.000 2.430 219 N HA 0.472 5.370 4.740 0.264 0.000 0.292 219 N C -0.436 175.079 175.510 0.009 0.000 1.051 219 N CA -0.330 52.731 53.050 0.019 0.000 0.917 219 N CB 1.357 39.858 38.487 0.022 0.000 1.164 219 N HN 0.401 nan 8.380 nan 0.000 0.484 220 I N 1.727 122.315 120.570 0.030 0.000 2.466 220 I HA 0.284 4.613 4.170 0.264 0.000 0.289 220 I C -0.655 175.472 176.117 0.016 0.000 1.026 220 I CA -0.809 60.502 61.300 0.017 0.000 1.078 220 I CB 2.222 40.263 38.000 0.067 0.000 1.249 220 I HN 0.177 nan 8.210 nan 0.000 0.429 221 L N 7.958 129.167 121.223 -0.024 0.000 2.262 221 L HA 0.504 5.003 4.340 0.264 0.000 0.288 221 L C -0.653 176.237 176.870 0.033 0.000 1.035 221 L CA -0.386 54.464 54.840 0.016 0.000 0.820 221 L CB 1.171 43.235 42.059 0.007 0.000 1.204 221 L HN 0.323 nan 8.230 nan 0.000 0.424 222 V N 5.573 125.519 119.914 0.054 0.000 2.407 222 V HA 0.290 4.569 4.120 0.264 0.000 0.278 222 V C -0.396 175.779 176.094 0.135 0.000 1.037 222 V CA -0.312 62.033 62.300 0.075 0.000 0.900 222 V CB 1.053 32.893 31.823 0.027 0.000 0.983 222 V HN 0.617 nan 8.190 nan 0.000 0.459 223 F N 4.548 124.516 119.950 0.030 0.000 2.430 223 F HA 0.546 5.308 4.527 0.391 0.000 0.362 223 F C -0.448 175.429 175.800 0.129 0.000 1.103 223 F CA -0.533 57.525 58.000 0.096 0.000 1.045 223 F CB 1.007 40.099 39.000 0.154 0.000 1.276 223 F HN 0.552 nan 8.300 nan 0.000 0.444 224 D N 6.886 127.333 120.400 0.080 0.000 2.440 224 D HA 0.271 5.069 4.640 0.264 0.000 0.239 224 D C -1.816 174.595 176.300 0.185 0.000 1.084 224 D CA -0.326 53.752 54.000 0.130 0.000 0.843 224 D CB 1.606 42.425 40.800 0.033 0.000 1.097 224 D HN 0.517 nan 8.370 nan 0.000 0.531 225 L N 4.652 126.049 121.223 0.290 0.000 2.353 225 L HA 0.750 5.248 4.340 0.264 0.000 0.270 225 L C 0.200 177.194 176.870 0.207 0.000 1.003 225 L CA -0.242 54.780 54.840 0.303 0.000 0.862 225 L CB 1.234 43.489 42.059 0.326 0.000 1.221 225 L HN 0.449 nan 8.230 nan 0.000 0.430 226 G N 2.043 110.936 108.800 0.156 0.000 2.736 226 G HA2 0.442 4.561 3.960 0.264 0.000 0.229 226 G HA3 0.442 4.561 3.960 0.264 0.000 0.229 226 G C 0.689 175.654 174.900 0.108 0.000 1.380 226 G CA -0.110 45.070 45.100 0.134 0.000 1.040 226 G HN 0.668 nan 8.290 nan 0.000 0.568 227 G N -1.012 107.862 108.800 0.123 0.000 2.402 227 G HA2 0.258 4.377 3.960 0.264 0.000 0.216 227 G HA3 0.258 4.377 3.960 0.264 0.000 0.216 227 G C 1.129 176.040 174.900 0.017 0.000 1.162 227 G CA 1.527 46.682 45.100 0.093 0.000 0.777 227 G HN 1.271 nan 8.290 nan 0.000 0.539 228 G N -0.871 107.940 108.800 0.019 0.000 4.008 228 G HA2 0.439 4.558 3.960 0.264 0.000 0.278 228 G HA3 0.439 4.558 3.960 0.264 0.000 0.278 228 G C 0.031 174.913 174.900 -0.030 0.000 1.021 228 G CA 0.751 45.844 45.100 -0.012 0.000 0.833 228 G HN 0.690 nan 8.290 nan 0.000 0.454 229 T N -2.041 112.517 114.554 0.007 0.000 2.894 229 T HA 0.651 5.159 4.350 0.264 0.000 0.309 229 T C -1.799 172.972 174.700 0.118 0.000 1.208 229 T CA -0.841 61.272 62.100 0.023 0.000 1.016 229 T CB 2.629 71.511 68.868 0.024 0.000 1.192 229 T HN 0.176 nan 8.240 nan 0.000 0.491 230 F N 1.592 121.490 119.950 -0.086 0.000 2.507 230 F HA 0.627 5.302 4.527 0.246 0.000 0.328 230 F C -1.491 174.234 175.800 -0.126 0.000 1.136 230 F CA -1.319 56.608 58.000 -0.121 0.000 0.930 230 F CB 1.376 40.291 39.000 -0.142 0.000 1.166 230 F HN 0.644 nan 8.300 nan 0.000 0.436 231 D N 5.419 125.476 120.400 -0.573 0.000 2.649 231 D HA 0.489 5.288 4.640 0.264 0.000 0.249 231 D C -1.301 174.588 176.300 -0.685 0.000 1.112 231 D CA -0.237 53.451 54.000 -0.520 0.000 0.850 231 D CB 3.097 43.815 40.800 -0.137 0.000 1.399 231 D HN 0.267 nan 8.370 nan 0.000 0.503 232 V N 1.817 121.367 119.914 -0.607 0.000 2.483 232 V HA 0.356 4.635 4.120 0.264 0.000 0.297 232 V C -0.300 175.693 176.094 -0.167 0.000 1.027 232 V CA -0.433 61.630 62.300 -0.394 0.000 0.855 232 V CB 1.845 33.416 31.823 -0.421 0.000 0.995 232 V HN 0.479 nan 8.190 nan 0.000 0.424 233 S N 5.584 121.241 115.700 -0.070 0.000 2.500 233 S HA 0.606 5.235 4.470 0.264 0.000 0.301 233 S C -0.866 173.747 174.600 0.021 0.000 1.092 233 S CA -0.545 57.644 58.200 -0.018 0.000 1.030 233 S CB 1.857 65.047 63.200 -0.017 0.000 1.031 233 S HN 0.555 nan 8.310 nan 0.000 0.483 234 L N 4.720 125.965 121.223 0.035 0.000 2.265 234 L HA 0.574 5.072 4.340 0.264 0.000 0.289 234 L C -1.378 175.526 176.870 0.057 0.000 1.033 234 L CA -0.429 54.444 54.840 0.055 0.000 0.814 234 L CB 0.209 42.308 42.059 0.066 0.000 1.203 234 L HN 0.662 nan 8.230 nan 0.000 0.423 235 L N 3.956 125.220 121.223 0.068 0.000 2.334 235 L HA 0.593 5.092 4.340 0.264 0.000 0.273 235 L C 0.302 177.231 176.870 0.099 0.000 1.013 235 L CA -0.703 54.197 54.840 0.101 0.000 0.816 235 L CB 2.175 44.323 42.059 0.148 0.000 1.278 235 L HN 0.580 nan 8.230 nan 0.000 0.431 236 T N -0.479 114.134 114.554 0.099 0.000 2.823 236 T HA 0.650 5.159 4.350 0.264 0.000 0.279 236 T C -0.637 174.091 174.700 0.046 0.000 0.998 236 T CA -0.580 61.556 62.100 0.060 0.000 0.994 236 T CB 2.105 70.994 68.868 0.034 0.000 0.960 236 T HN 0.335 nan 8.240 nan 0.000 0.448 237 I N 2.178 122.733 120.570 -0.025 0.000 2.362 237 I HA 0.548 4.877 4.170 0.264 0.000 0.289 237 I C -1.250 174.769 176.117 -0.164 0.000 0.994 237 I CA -0.677 60.506 61.300 -0.195 0.000 1.158 237 I CB 1.390 39.215 38.000 -0.292 0.000 1.315 237 I HN 0.720 nan 8.210 nan 0.000 0.451 238 D N 7.102 127.391 120.400 -0.184 0.000 2.420 238 D HA 0.258 5.057 4.640 0.264 0.000 0.255 238 D C -0.253 175.963 176.300 -0.141 0.000 1.185 238 D CA 0.041 53.968 54.000 -0.123 0.000 0.904 238 D CB 0.298 41.053 40.800 -0.074 0.000 1.102 238 D HN 0.647 nan 8.370 nan 0.000 0.534 239 N N 3.214 121.833 118.700 -0.135 0.000 2.667 239 N HA -0.261 4.637 4.740 0.264 0.000 0.263 239 N C 0.878 176.300 175.510 -0.147 0.000 1.038 239 N CA 0.968 53.949 53.050 -0.115 0.000 0.749 239 N CB -0.662 37.782 38.487 -0.072 0.000 0.892 239 N HN 0.845 nan 8.380 nan 0.000 0.546 240 G N -0.994 107.663 108.800 -0.238 0.000 2.220 240 G HA2 -0.340 3.779 3.960 0.264 0.000 0.269 240 G HA3 -0.340 3.779 3.960 0.264 0.000 0.269 240 G C 0.164 174.869 174.900 -0.324 0.000 0.977 240 G CA 0.486 45.418 45.100 -0.279 0.000 0.634 240 G HN 0.561 nan 8.290 nan 0.000 0.539 241 V N 2.109 121.862 119.914 -0.268 0.000 2.356 241 V HA 0.504 4.782 4.120 0.264 0.000 0.258 241 V C 0.525 176.480 176.094 -0.230 0.000 1.065 241 V CA -0.505 61.693 62.300 -0.170 0.000 0.935 241 V CB -0.038 31.737 31.823 -0.079 0.000 1.061 241 V HN 0.232 nan 8.190 nan 0.000 0.484 242 F N 3.145 123.097 119.950 0.004 0.000 2.443 242 F HA 0.421 5.105 4.527 0.261 0.000 0.353 242 F C 0.683 176.486 175.800 0.005 0.000 1.101 242 F CA 0.054 58.056 58.000 0.005 0.000 1.226 242 F CB 0.810 39.812 39.000 0.004 0.000 1.140 242 F HN 0.474 nan 8.300 nan 0.000 0.557 243 E N 2.025 122.335 120.200 0.184 0.000 2.256 243 E HA 0.474 4.983 4.350 0.264 0.000 0.268 243 E C -1.688 174.977 176.600 0.108 0.000 0.877 243 E CA -0.817 55.652 56.400 0.114 0.000 0.757 243 E CB 1.792 31.532 29.700 0.066 0.000 1.183 243 E HN 0.377 nan 8.360 nan 0.000 0.418 244 V N 5.180 125.141 119.914 0.079 0.000 2.427 244 V HA 0.056 4.334 4.120 0.264 0.000 0.268 244 V C 1.010 177.136 176.094 0.053 0.000 1.046 244 V CA -0.183 62.153 62.300 0.059 0.000 0.970 244 V CB 0.934 32.782 31.823 0.042 0.000 1.001 244 V HN 0.711 nan 8.190 nan 0.000 0.476 245 V N 3.750 123.695 119.914 0.052 0.000 2.426 245 V HA 0.362 4.641 4.120 0.264 0.000 0.242 245 V C 0.908 177.028 176.094 0.043 0.000 1.036 245 V CA 1.526 63.854 62.300 0.047 0.000 1.044 245 V CB 0.284 32.136 31.823 0.048 0.000 0.688 245 V HN 0.953 nan 8.190 nan 0.000 0.462 246 A N -0.344 122.501 122.820 0.042 0.000 2.574 246 A HA 0.695 5.174 4.320 0.264 0.000 0.297 246 A C -0.380 177.220 177.584 0.028 0.000 1.062 246 A CA 0.127 52.185 52.037 0.035 0.000 0.686 246 A CB 1.659 20.681 19.000 0.037 0.000 1.285 246 A HN 0.282 nan 8.150 nan 0.000 0.403 247 T N -0.222 114.344 114.554 0.020 0.000 2.907 247 T HA 0.810 5.319 4.350 0.264 0.000 0.292 247 T C -0.511 174.162 174.700 -0.046 0.000 1.043 247 T CA -0.699 61.401 62.100 -0.001 0.000 1.003 247 T CB 1.959 70.858 68.868 0.053 0.000 1.084 247 T HN 0.690 nan 8.240 nan 0.000 0.483 248 N N -0.631 118.002 118.700 -0.112 0.000 3.439 248 N HA 0.778 5.677 4.740 0.264 0.000 0.313 248 N C -0.187 175.144 175.510 -0.298 0.000 1.598 248 N CA 0.426 53.381 53.050 -0.159 0.000 0.830 248 N CB 1.679 40.100 38.487 -0.110 0.000 1.849 248 N HN 1.299 nan 8.380 nan 0.000 0.598 249 G N 0.200 108.821 108.800 -0.299 0.000 2.260 249 G HA2 0.089 4.208 3.960 0.264 0.000 0.250 249 G HA3 0.089 4.208 3.960 0.264 0.000 0.250 249 G C -2.225 172.624 174.900 -0.085 0.000 1.340 249 G CA -0.340 44.503 45.100 -0.428 0.000 1.056 249 G HN 0.603 nan 8.290 nan 0.000 0.471 250 D N -0.443 119.960 120.400 0.006 0.000 2.613 250 D HA 0.495 5.293 4.640 0.264 0.000 0.230 250 D C 1.527 177.833 176.300 0.010 0.000 1.365 250 D CA 0.520 54.559 54.000 0.066 0.000 0.976 250 D CB 1.296 42.201 40.800 0.176 0.000 1.415 250 D HN 0.701 nan 8.370 nan 0.000 0.589 251 T N 0.529 115.043 114.554 -0.066 0.000 2.962 251 T HA -0.115 4.393 4.350 0.264 0.000 0.270 251 T C 0.745 175.228 174.700 -0.361 0.000 1.088 251 T CA 1.116 63.096 62.100 -0.200 0.000 1.127 251 T CB -0.248 68.466 68.868 -0.258 0.000 0.883 251 T HN 0.422 nan 8.240 nan 0.000 0.493 252 H N 0.131 119.166 119.070 -0.058 0.000 2.505 252 H HA 0.660 5.374 4.556 0.264 0.000 0.260 252 H C -0.904 174.377 175.328 -0.077 0.000 1.232 252 H CA -0.767 55.229 56.048 -0.087 0.000 0.991 252 H CB 0.264 29.928 29.762 -0.163 0.000 1.729 252 H HN 0.194 nan 8.280 nan 0.000 0.561 253 L N 0.418 121.651 121.223 0.016 0.000 2.436 253 L HA 0.830 5.329 4.340 0.264 0.000 0.268 253 L C -0.079 176.738 176.870 -0.088 0.000 0.974 253 L CA -0.062 54.752 54.840 -0.044 0.000 0.826 253 L CB 1.621 43.677 42.059 -0.005 0.000 1.291 253 L HN 0.375 nan 8.230 nan 0.000 0.406 254 G N 1.957 110.589 108.800 -0.280 0.000 2.321 254 G HA2 0.379 4.497 3.960 0.264 0.000 0.296 254 G HA3 0.379 4.497 3.960 0.264 0.000 0.296 254 G C 0.185 174.724 174.900 -0.601 0.000 1.287 254 G CA -0.109 44.818 45.100 -0.289 0.000 0.846 254 G HN 0.923 nan 8.290 nan 0.000 0.508 255 G N -0.513 108.119 108.800 -0.279 0.000 2.422 255 G HA2 -0.057 4.062 3.960 0.264 0.000 0.218 255 G HA3 -0.057 4.062 3.960 0.264 0.000 0.218 255 G C 1.246 176.101 174.900 -0.075 0.000 1.146 255 G CA 1.768 46.799 45.100 -0.116 0.000 0.769 255 G HN 0.705 nan 8.290 nan 0.000 0.547 256 E N 0.736 120.890 120.200 -0.076 0.000 2.085 256 E HA -0.135 4.374 4.350 0.264 0.000 0.194 256 E C 2.129 178.704 176.600 -0.041 0.000 0.994 256 E CA 1.347 57.731 56.400 -0.026 0.000 0.801 256 E CB -0.183 29.502 29.700 -0.024 0.000 0.743 256 E HN 0.477 nan 8.360 nan 0.000 0.453 257 D N 0.164 120.467 120.400 -0.162 0.000 2.133 257 D HA -0.186 4.613 4.640 0.264 0.000 0.195 257 D C 1.542 177.843 176.300 0.002 0.000 0.997 257 D CA 1.177 55.092 54.000 -0.141 0.000 0.840 257 D CB -0.189 40.461 40.800 -0.251 0.000 0.947 257 D HN 0.133 nan 8.370 nan 0.000 0.452 258 F N 1.312 121.322 119.950 0.099 0.000 2.186 258 F HA -0.077 4.607 4.527 0.261 0.000 0.299 258 F C 2.038 177.969 175.800 0.217 0.000 1.090 258 F CA 0.586 58.671 58.000 0.142 0.000 1.307 258 F CB -0.888 38.307 39.000 0.324 0.000 1.019 258 F HN -0.096 nan 8.300 nan 0.000 0.489 259 D N 0.325 120.931 120.400 0.343 0.000 2.087 259 D HA -0.195 4.604 4.640 0.264 0.000 0.192 259 D C 2.192 178.603 176.300 0.185 0.000 0.993 259 D CA 1.426 55.568 54.000 0.236 0.000 0.828 259 D CB -0.750 40.135 40.800 0.142 0.000 0.968 259 D HN 0.333 nan 8.370 nan 0.000 0.448 260 Q N 0.102 119.979 119.800 0.129 0.000 2.133 260 Q HA -0.151 4.348 4.340 0.264 0.000 0.208 260 Q C 2.246 178.314 176.000 0.114 0.000 0.991 260 Q CA 1.242 57.104 55.803 0.098 0.000 0.867 260 Q CB 0.022 28.798 28.738 0.063 0.000 0.911 260 Q HN 0.146 nan 8.270 nan 0.000 0.417 261 R N -0.175 120.401 120.500 0.127 0.000 2.096 261 R HA -0.084 4.414 4.340 0.264 0.000 0.235 261 R C 2.177 178.553 176.300 0.126 0.000 1.127 261 R CA 1.153 57.308 56.100 0.092 0.000 0.968 261 R CB -0.556 29.766 30.300 0.037 0.000 0.861 261 R HN 0.226 nan 8.270 nan 0.000 0.440 262 V N 0.744 120.785 119.914 0.212 0.000 2.649 262 V HA -0.110 4.169 4.120 0.264 0.000 0.248 262 V C 2.420 178.719 176.094 0.342 0.000 1.054 262 V CA 1.100 63.578 62.300 0.297 0.000 1.073 262 V CB -0.463 31.606 31.823 0.411 0.000 0.699 262 V HN 0.168 nan 8.190 nan 0.000 0.463 263 M N -0.010 119.736 119.600 0.243 0.000 2.086 263 M HA -0.217 4.422 4.480 0.264 0.000 0.261 263 M C 2.268 178.666 176.300 0.163 0.000 1.067 263 M CA 2.026 57.437 55.300 0.186 0.000 1.116 263 M CB -0.441 32.225 32.600 0.111 0.000 1.348 263 M HN 0.376 nan 8.290 nan 0.000 0.407 264 E N -0.787 119.492 120.200 0.131 0.000 2.031 264 E HA -0.269 4.239 4.350 0.264 0.000 0.193 264 E C 1.869 178.529 176.600 0.101 0.000 0.994 264 E CA 1.603 58.062 56.400 0.098 0.000 0.800 264 E CB -0.396 29.348 29.700 0.073 0.000 0.752 264 E HN 0.490 nan 8.360 nan 0.000 0.447 265 H N -0.157 118.899 119.070 -0.024 0.000 2.325 265 H HA -0.205 4.511 4.556 0.266 0.000 0.293 265 H C 1.502 176.734 175.328 -0.160 0.000 1.106 265 H CA 1.916 57.867 56.048 -0.161 0.000 1.247 265 H CB -0.247 29.307 29.762 -0.346 0.000 1.359 265 H HN 0.116 nan 8.280 nan 0.000 0.488 266 F N -0.914 119.018 119.950 -0.032 0.000 2.473 266 F HA 0.132 4.816 4.527 0.263 0.000 0.294 266 F C 2.389 178.228 175.800 0.065 0.000 1.103 266 F CA 0.356 58.327 58.000 -0.048 0.000 1.442 266 F CB -0.121 38.914 39.000 0.059 0.000 1.097 266 F HN 0.143 nan 8.300 nan 0.000 0.547 267 I N 0.010 120.700 120.570 0.200 0.000 2.202 267 I HA -0.290 4.039 4.170 0.264 0.000 0.242 267 I C 2.137 178.347 176.117 0.156 0.000 1.091 267 I CA 1.391 62.789 61.300 0.163 0.000 1.368 267 I CB -0.372 37.681 38.000 0.087 0.000 1.058 267 I HN -0.025 nan 8.210 nan 0.000 0.410 268 K N 0.285 120.736 120.400 0.086 0.000 2.152 268 K HA -0.206 4.273 4.320 0.264 0.000 0.206 268 K C 1.956 178.587 176.600 0.052 0.000 1.048 268 K CA 1.262 57.581 56.287 0.054 0.000 0.933 268 K CB -0.207 32.309 32.500 0.027 0.000 0.721 268 K HN 0.153 nan 8.250 nan 0.000 0.447 269 L N -0.430 120.814 121.223 0.035 0.000 2.095 269 L HA -0.079 4.420 4.340 0.264 0.000 0.204 269 L C 1.904 178.900 176.870 0.210 0.000 1.080 269 L CA 1.491 56.366 54.840 0.058 0.000 0.759 269 L CB -0.626 41.408 42.059 -0.041 0.000 0.914 269 L HN 0.097 nan 8.230 nan 0.000 0.439 270 Y N 1.148 121.557 120.300 0.182 0.000 1.993 270 Y HA -0.393 4.316 4.550 0.264 0.000 0.267 270 Y C 2.830 178.797 175.900 0.112 0.000 1.155 270 Y CA 2.529 60.757 58.100 0.213 0.000 1.105 270 Y CB -0.663 37.969 38.460 0.287 0.000 0.960 270 Y HN 0.273 nan 8.280 nan 0.000 0.486 271 K N 0.001 120.504 120.400 0.173 0.000 2.044 271 K HA -0.387 4.092 4.320 0.264 0.000 0.224 271 K C 2.276 178.882 176.600 0.010 0.000 1.056 271 K CA 3.175 59.496 56.287 0.056 0.000 0.962 271 K CB -0.482 32.055 32.500 0.063 0.000 0.730 271 K HN 0.309 nan 8.250 nan 0.000 0.453 272 K N -0.126 120.290 120.400 0.027 0.000 2.211 272 K HA -0.164 4.315 4.320 0.264 0.000 0.204 272 K C 2.262 178.856 176.600 -0.010 0.000 1.047 272 K CA 2.341 58.634 56.287 0.010 0.000 0.935 272 K CB -0.915 31.596 32.500 0.019 0.000 0.728 272 K HN 0.595 nan 8.250 nan 0.000 0.452 273 K N 0.013 120.396 120.400 -0.029 0.000 2.157 273 K HA 0.020 4.498 4.320 0.264 0.000 0.207 273 K C 2.530 179.065 176.600 -0.108 0.000 1.030 273 K CA 1.752 58.005 56.287 -0.057 0.000 0.965 273 K CB -1.107 31.366 32.500 -0.045 0.000 0.877 273 K HN 0.676 nan 8.250 nan 0.000 0.460 274 T N -3.483 110.937 114.554 -0.224 0.000 3.055 274 T HA 0.285 4.794 4.350 0.264 0.000 0.265 274 T C 1.887 176.511 174.700 -0.126 0.000 1.111 274 T CA 1.506 63.461 62.100 -0.242 0.000 1.118 274 T CB -0.124 68.441 68.868 -0.506 0.000 0.909 274 T HN 1.551 nan 8.240 nan 0.000 0.501 275 G N 1.052 109.798 108.800 -0.091 0.000 2.205 275 G HA2 -0.236 3.882 3.960 0.264 0.000 0.261 275 G HA3 -0.236 3.882 3.960 0.264 0.000 0.261 275 G C 0.170 175.067 174.900 -0.004 0.000 0.980 275 G CA 0.307 45.389 45.100 -0.031 0.000 0.632 275 G HN 0.637 nan 8.290 nan 0.000 0.533 276 K N 1.054 121.441 120.400 -0.021 0.000 2.118 276 K HA 0.454 4.932 4.320 0.264 0.000 0.264 276 K C -0.794 175.830 176.600 0.039 0.000 1.000 276 K CA -0.495 55.838 56.287 0.075 0.000 0.929 276 K CB 1.253 33.898 32.500 0.243 0.000 1.021 276 K HN 0.279 nan 8.250 nan 0.000 0.463 277 D N 2.065 122.441 120.400 -0.040 0.000 2.391 277 D HA 0.133 4.931 4.640 0.264 0.000 0.245 277 D C 0.598 176.643 176.300 -0.425 0.000 1.069 277 D CA -0.460 53.466 54.000 -0.123 0.000 0.831 277 D CB 1.762 42.539 40.800 -0.038 0.000 1.204 277 D HN 0.033 nan 8.370 nan 0.000 0.503 278 V N 4.845 124.525 119.914 -0.390 0.000 2.649 278 V HA -0.040 4.238 4.120 0.264 0.000 0.248 278 V C 2.177 178.065 176.094 -0.343 0.000 1.054 278 V CA 1.006 62.947 62.300 -0.598 0.000 1.073 278 V CB -0.309 31.272 31.823 -0.403 0.000 0.699 278 V HN 0.538 nan 8.190 nan 0.000 0.463 279 R N 0.174 120.577 120.500 -0.162 0.000 2.343 279 R HA -0.012 4.487 4.340 0.264 0.000 0.202 279 R C 1.876 178.158 176.300 -0.030 0.000 1.023 279 R CA 0.302 56.360 56.100 -0.070 0.000 1.084 279 R CB -0.121 30.162 30.300 -0.028 0.000 0.956 279 R HN 0.517 nan 8.270 nan 0.000 0.478 280 K N 0.177 120.560 120.400 -0.028 0.000 2.116 280 K HA -0.048 4.430 4.320 0.264 0.000 0.203 280 K C 0.389 177.055 176.600 0.111 0.000 1.052 280 K CA 0.680 57.011 56.287 0.073 0.000 0.952 280 K CB 0.169 32.766 32.500 0.163 0.000 0.729 280 K HN 0.009 nan 8.250 nan 0.000 0.446 281 D N 0.332 120.813 120.400 0.135 0.000 2.308 281 D HA 0.042 4.840 4.640 0.264 0.000 0.242 281 D C 0.213 176.530 176.300 0.028 0.000 1.059 281 D CA -0.460 53.597 54.000 0.095 0.000 0.830 281 D CB 1.059 41.945 40.800 0.144 0.000 1.161 281 D HN 0.145 nan 8.370 nan 0.000 0.494 282 N N 2.788 121.505 118.700 0.027 0.000 2.395 282 N HA -0.037 4.861 4.740 0.264 0.000 0.175 282 N C 1.201 176.725 175.510 0.024 0.000 1.029 282 N CA -0.026 53.036 53.050 0.020 0.000 0.897 282 N CB 0.262 38.767 38.487 0.029 0.000 0.991 282 N HN 0.151 nan 8.380 nan 0.000 0.441 283 R N 0.113 120.630 120.500 0.030 0.000 2.193 283 R HA 0.029 4.528 4.340 0.264 0.000 0.229 283 R C 2.015 178.341 176.300 0.044 0.000 1.110 283 R CA 1.136 57.257 56.100 0.035 0.000 0.988 283 R CB -0.203 30.117 30.300 0.033 0.000 0.871 283 R HN 0.401 nan 8.270 nan 0.000 0.458 284 A N 0.257 123.090 122.820 0.021 0.000 1.930 284 A HA -0.042 4.437 4.320 0.264 0.000 0.215 284 A C 2.221 179.874 177.584 0.115 0.000 1.176 284 A CA 0.765 52.805 52.037 0.004 0.000 0.632 284 A CB -0.152 18.678 19.000 -0.283 0.000 0.819 284 A HN 0.103 nan 8.150 nan 0.000 0.445 285 V N -0.302 119.633 119.914 0.035 0.000 2.379 285 V HA -0.197 4.081 4.120 0.264 0.000 0.245 285 V C 3.294 179.409 176.094 0.036 0.000 1.044 285 V CA 2.423 64.746 62.300 0.038 0.000 1.036 285 V CB -0.832 30.996 31.823 0.008 0.000 0.664 285 V HN 0.751 nan 8.190 nan 0.000 0.453 286 Q N -0.356 119.463 119.800 0.031 0.000 2.167 286 Q HA -0.257 4.241 4.340 0.264 0.000 0.202 286 Q C 2.160 178.164 176.000 0.007 0.000 0.970 286 Q CA 1.976 57.789 55.803 0.016 0.000 0.855 286 Q CB -0.624 28.125 28.738 0.018 0.000 0.911 286 Q HN 0.677 nan 8.270 nan 0.000 0.438 287 K N -0.378 120.040 120.400 0.030 0.000 2.097 287 K HA -0.060 4.419 4.320 0.264 0.000 0.206 287 K C 2.131 178.686 176.600 -0.076 0.000 1.049 287 K CA 1.389 57.681 56.287 0.008 0.000 0.933 287 K CB -0.164 32.384 32.500 0.080 0.000 0.717 287 K HN 0.419 nan 8.250 nan 0.000 0.442 288 L N 1.120 122.290 121.223 -0.089 0.000 2.044 288 L HA -0.087 4.411 4.340 0.264 0.000 0.205 288 L C 2.313 179.099 176.870 -0.139 0.000 1.075 288 L CA 1.385 56.075 54.840 -0.250 0.000 0.747 288 L CB -0.369 41.537 42.059 -0.255 0.000 0.903 288 L HN 0.012 nan 8.230 nan 0.000 0.435 289 R N -0.612 119.853 120.500 -0.058 0.000 2.136 289 R HA -0.251 4.247 4.340 0.264 0.000 0.242 289 R C 2.446 178.724 176.300 -0.036 0.000 1.131 289 R CA 1.914 57.999 56.100 -0.025 0.000 0.937 289 R CB -0.257 30.036 30.300 -0.012 0.000 0.863 289 R HN 0.280 nan 8.270 nan 0.000 0.435 290 R N 0.463 120.935 120.500 -0.046 0.000 2.154 290 R HA -0.169 4.330 4.340 0.264 0.000 0.236 290 R C 2.054 178.319 176.300 -0.060 0.000 1.121 290 R CA 1.921 57.992 56.100 -0.048 0.000 0.915 290 R CB -0.824 29.447 30.300 -0.047 0.000 0.856 290 R HN 0.414 nan 8.270 nan 0.000 0.431 291 E N 0.267 120.409 120.200 -0.096 0.000 2.274 291 E HA -0.055 4.453 4.350 0.264 0.000 0.194 291 E C 2.177 178.717 176.600 -0.101 0.000 0.996 291 E CA 0.433 56.768 56.400 -0.108 0.000 0.840 291 E CB -0.221 29.386 29.700 -0.155 0.000 0.772 291 E HN 0.114 nan 8.360 nan 0.000 0.491 292 V N 1.726 121.586 119.914 -0.090 0.000 2.261 292 V HA -0.281 3.998 4.120 0.264 0.000 0.246 292 V C 2.568 178.659 176.094 -0.004 0.000 1.047 292 V CA 2.238 64.527 62.300 -0.019 0.000 1.015 292 V CB -0.492 31.356 31.823 0.040 0.000 0.642 292 V HN 0.260 nan 8.190 nan 0.000 0.446 293 E N 1.014 121.215 120.200 0.001 0.000 2.051 293 E HA -0.241 4.268 4.350 0.264 0.000 0.192 293 E C 2.046 178.635 176.600 -0.018 0.000 0.991 293 E CA 1.783 58.192 56.400 0.014 0.000 0.799 293 E CB -0.427 29.288 29.700 0.026 0.000 0.748 293 E HN 0.557 nan 8.360 nan 0.000 0.449 294 K N 0.518 120.900 120.400 -0.031 0.000 2.015 294 K HA -0.233 4.245 4.320 0.264 0.000 0.216 294 K C 2.334 178.895 176.600 -0.064 0.000 1.052 294 K CA 1.772 58.032 56.287 -0.044 0.000 0.937 294 K CB -0.598 31.875 32.500 -0.045 0.000 0.719 294 K HN 0.272 nan 8.250 nan 0.000 0.446 295 A N 2.118 124.896 122.820 -0.069 0.000 1.892 295 A HA -0.274 4.205 4.320 0.264 0.000 0.218 295 A C 2.158 179.648 177.584 -0.157 0.000 1.188 295 A CA 2.109 54.096 52.037 -0.084 0.000 0.631 295 A CB -0.599 18.370 19.000 -0.052 0.000 0.822 295 A HN 0.378 nan 8.150 nan 0.000 0.447 296 K N -0.474 119.798 120.400 -0.214 0.000 2.044 296 K HA -0.216 4.263 4.320 0.264 0.000 0.210 296 K C 2.260 178.680 176.600 -0.300 0.000 1.049 296 K CA 1.690 57.711 56.287 -0.443 0.000 0.927 296 K CB -0.257 32.038 32.500 -0.342 0.000 0.713 296 K HN 0.459 nan 8.250 nan 0.000 0.443 297 R N -0.100 120.311 120.500 -0.148 0.000 2.081 297 R HA -0.090 4.409 4.340 0.264 0.000 0.235 297 R C 2.457 178.697 176.300 -0.101 0.000 1.131 297 R CA 1.188 57.232 56.100 -0.094 0.000 0.960 297 R CB -0.404 29.863 30.300 -0.055 0.000 0.856 297 R HN 0.318 nan 8.270 nan 0.000 0.436 298 A N 1.181 123.940 122.820 -0.102 0.000 1.978 298 A HA -0.113 4.365 4.320 0.264 0.000 0.220 298 A C 2.056 179.573 177.584 -0.112 0.000 1.170 298 A CA 1.109 53.092 52.037 -0.090 0.000 0.636 298 A CB -0.434 18.522 19.000 -0.073 0.000 0.810 298 A HN 0.205 nan 8.150 nan 0.000 0.448 299 L N -0.091 121.040 121.223 -0.153 0.000 2.552 299 L HA -0.039 4.460 4.340 0.264 0.000 0.227 299 L C 2.046 178.835 176.870 -0.135 0.000 1.146 299 L CA 0.610 55.356 54.840 -0.156 0.000 0.858 299 L CB -0.100 41.826 42.059 -0.221 0.000 0.969 299 L HN 0.305 nan 8.230 nan 0.000 0.451 300 S N -1.123 114.504 115.700 -0.122 0.000 2.489 300 S HA -0.041 4.588 4.470 0.264 0.000 0.228 300 S C 1.862 176.396 174.600 -0.110 0.000 0.995 300 S CA 0.985 59.130 58.200 -0.091 0.000 0.934 300 S CB 0.220 63.381 63.200 -0.065 0.000 0.771 300 S HN 0.442 nan 8.310 nan 0.000 0.522 301 S N 0.127 115.752 115.700 -0.124 0.000 2.539 301 S HA 0.279 4.907 4.470 0.264 0.000 0.226 301 S C 0.413 174.904 174.600 -0.180 0.000 1.054 301 S CA -0.307 57.817 58.200 -0.126 0.000 0.910 301 S CB 0.461 63.610 63.200 -0.085 0.000 0.818 301 S HN 0.336 nan 8.310 nan 0.000 0.490 302 Q N -0.228 119.456 119.800 -0.192 0.000 2.416 302 Q HA 0.456 4.954 4.340 0.264 0.000 0.279 302 Q C -0.154 175.691 176.000 -0.259 0.000 1.101 302 Q CA -0.716 54.976 55.803 -0.184 0.000 0.830 302 Q CB 1.156 29.851 28.738 -0.071 0.000 1.402 302 Q HN 0.218 nan 8.270 nan 0.000 0.445 303 H N -0.200 118.874 119.070 0.007 0.000 2.553 303 H HA 0.213 4.927 4.556 0.263 0.000 0.265 303 H C -0.317 175.027 175.328 0.028 0.000 0.964 303 H CA 0.600 56.660 56.048 0.019 0.000 1.156 303 H CB 1.039 30.811 29.762 0.017 0.000 1.411 303 H HN 0.394 nan 8.280 nan 0.000 0.558 304 Q N -0.286 119.578 119.800 0.107 0.000 2.426 304 Q HA 0.601 5.099 4.340 0.264 0.000 0.278 304 Q C -1.780 174.244 176.000 0.041 0.000 1.007 304 Q CA -0.648 55.204 55.803 0.082 0.000 0.850 304 Q CB 3.188 31.977 28.738 0.085 0.000 1.427 304 Q HN 0.207 nan 8.270 nan 0.000 0.391 305 A N 1.834 124.677 122.820 0.038 0.000 2.556 305 A HA 0.861 5.340 4.320 0.264 0.000 0.294 305 A C -1.641 175.954 177.584 0.017 0.000 1.091 305 A CA -0.856 51.188 52.037 0.011 0.000 0.704 305 A CB 1.499 20.489 19.000 -0.017 0.000 1.300 305 A HN 0.728 nan 8.150 nan 0.000 0.406 306 R N 0.368 120.864 120.500 -0.007 0.000 2.562 306 R HA 0.790 5.289 4.340 0.264 0.000 0.298 306 R C -1.444 174.830 176.300 -0.044 0.000 0.961 306 R CA -0.378 55.709 56.100 -0.021 0.000 0.881 306 R CB 1.193 31.480 30.300 -0.022 0.000 1.159 306 R HN 0.443 nan 8.270 nan 0.000 0.450 307 I N 1.760 122.288 120.570 -0.070 0.000 2.355 307 I HA 0.420 4.749 4.170 0.264 0.000 0.288 307 I C -0.140 175.968 176.117 -0.014 0.000 0.999 307 I CA -0.241 61.013 61.300 -0.076 0.000 1.163 307 I CB 1.750 39.654 38.000 -0.160 0.000 1.316 307 I HN 0.897 nan 8.210 nan 0.000 0.454 308 E N 7.698 127.890 120.200 -0.015 0.000 2.218 308 E HA 0.802 5.311 4.350 0.264 0.000 0.263 308 E C -1.073 175.531 176.600 0.008 0.000 0.879 308 E CA -0.480 55.925 56.400 0.008 0.000 0.762 308 E CB 2.010 31.702 29.700 -0.013 0.000 1.166 308 E HN 0.596 nan 8.360 nan 0.000 0.415 309 I N 1.391 121.992 120.570 0.052 0.000 2.534 309 I HA 0.338 4.667 4.170 0.264 0.000 0.288 309 I C -0.124 176.056 176.117 0.106 0.000 1.077 309 I CA -0.816 60.496 61.300 0.019 0.000 1.051 309 I CB 2.486 40.392 38.000 -0.156 0.000 1.234 309 I HN 0.666 nan 8.210 nan 0.000 0.425 310 E N 4.380 124.633 120.200 0.088 0.000 2.227 310 E HA 0.324 4.833 4.350 0.264 0.000 0.282 310 E C -0.214 176.462 176.600 0.126 0.000 1.015 310 E CA -0.234 56.225 56.400 0.098 0.000 0.823 310 E CB 0.958 30.694 29.700 0.060 0.000 1.081 310 E HN 0.673 nan 8.360 nan 0.000 0.396 311 S N 3.568 119.355 115.700 0.146 0.000 3.628 311 S HA -0.224 4.405 4.470 0.264 0.000 0.373 311 S C 0.291 175.017 174.600 0.209 0.000 0.968 311 S CA 0.453 58.739 58.200 0.144 0.000 1.215 311 S CB -1.326 61.924 63.200 0.084 0.000 0.912 311 S HN 0.681 nan 8.310 nan 0.000 0.495 312 F N 1.150 121.154 119.950 0.090 0.000 2.010 312 F HA 0.107 4.792 4.527 0.265 0.000 0.296 312 F C 0.733 176.610 175.800 0.129 0.000 1.146 312 F CA 1.815 59.849 58.000 0.057 0.000 1.181 312 F CB -0.148 38.879 39.000 0.045 0.000 0.965 312 F HN 0.542 nan 8.300 nan 0.000 0.480 313 Y N 0.332 120.531 120.300 -0.170 0.000 2.457 313 Y HA 0.324 5.033 4.550 0.265 0.000 0.343 313 Y C 0.339 176.221 175.900 -0.031 0.000 0.994 313 Y CA -1.526 56.412 58.100 -0.271 0.000 1.031 313 Y CB 1.018 39.175 38.460 -0.504 0.000 1.246 313 Y HN 0.350 nan 8.280 nan 0.000 0.449 314 E N 3.794 123.688 120.200 -0.510 0.000 2.494 314 E HA -0.295 4.214 4.350 0.264 0.000 0.249 314 E C 0.997 177.518 176.600 -0.132 0.000 1.184 314 E CA 1.184 57.347 56.400 -0.396 0.000 0.727 314 E CB -1.297 28.092 29.700 -0.517 0.000 1.281 314 E HN 1.290 nan 8.360 nan 0.000 0.405 315 G N -0.282 108.487 108.800 -0.051 0.000 2.176 315 G HA2 -0.338 3.781 3.960 0.264 0.000 0.253 315 G HA3 -0.338 3.781 3.960 0.264 0.000 0.253 315 G C 0.043 174.987 174.900 0.074 0.000 0.979 315 G CA 0.480 45.589 45.100 0.014 0.000 0.641 315 G HN 0.295 nan 8.290 nan 0.000 0.530 316 E N 1.016 121.291 120.200 0.126 0.000 2.283 316 E HA 0.528 5.036 4.350 0.264 0.000 0.271 316 E C -0.549 176.221 176.600 0.282 0.000 1.031 316 E CA -0.536 55.983 56.400 0.198 0.000 0.868 316 E CB 0.632 30.483 29.700 0.250 0.000 1.094 316 E HN 0.186 nan 8.360 nan 0.000 0.401 317 D N 1.965 122.510 120.400 0.241 0.000 2.225 317 D HA 0.149 4.948 4.640 0.264 0.000 0.248 317 D C -0.868 175.610 176.300 0.296 0.000 1.096 317 D CA -0.230 53.912 54.000 0.237 0.000 0.863 317 D CB 0.417 41.297 40.800 0.133 0.000 1.156 317 D HN 0.265 nan 8.370 nan 0.000 0.450 318 F N 1.539 121.561 119.950 0.120 0.000 2.404 318 F HA 0.361 5.046 4.527 0.263 0.000 0.345 318 F C 0.083 175.832 175.800 -0.085 0.000 1.110 318 F CA -0.120 57.871 58.000 -0.014 0.000 1.130 318 F CB 1.098 39.827 39.000 -0.452 0.000 1.129 318 F HN 0.084 nan 8.300 nan 0.000 0.500 319 S N 5.480 120.826 115.700 -0.590 0.000 2.609 319 S HA 0.409 5.037 4.470 0.264 0.000 0.250 319 S C -1.385 172.871 174.600 -0.574 0.000 1.112 319 S CA -0.604 57.351 58.200 -0.409 0.000 1.102 319 S CB 0.241 63.337 63.200 -0.173 0.000 1.124 319 S HN 0.709 nan 8.310 nan 0.000 0.460 320 E N 1.454 121.325 120.200 -0.549 0.000 2.433 320 E HA 0.553 5.062 4.350 0.264 0.000 0.273 320 E C -0.574 175.958 176.600 -0.114 0.000 0.950 320 E CA -0.739 55.473 56.400 -0.314 0.000 0.796 320 E CB 1.886 31.378 29.700 -0.347 0.000 1.330 320 E HN 0.628 nan 8.360 nan 0.000 0.455 321 T N -1.752 112.835 114.554 0.055 0.000 2.924 321 T HA 0.724 5.232 4.350 0.264 0.000 0.291 321 T C -0.784 174.096 174.700 0.299 0.000 1.045 321 T CA -0.838 61.330 62.100 0.114 0.000 1.015 321 T CB 1.239 70.157 68.868 0.083 0.000 1.103 321 T HN 0.197 nan 8.240 nan 0.000 0.496 322 L N 2.512 123.887 121.223 0.253 0.000 2.381 322 L HA 0.601 5.099 4.340 0.264 0.000 0.274 322 L C 0.399 177.376 176.870 0.179 0.000 0.988 322 L CA -0.135 54.887 54.840 0.304 0.000 0.824 322 L CB 2.020 44.299 42.059 0.368 0.000 1.263 322 L HN 1.141 nan 8.230 nan 0.000 0.410 323 T N 0.528 115.177 114.554 0.158 0.000 2.868 323 T HA 0.279 4.787 4.350 0.264 0.000 0.292 323 T C 1.146 175.939 174.700 0.155 0.000 1.028 323 T CA -0.289 61.889 62.100 0.131 0.000 1.059 323 T CB 1.023 69.953 68.868 0.103 0.000 0.991 323 T HN 0.711 nan 8.240 nan 0.000 0.531 324 R N 0.982 121.576 120.500 0.157 0.000 2.081 324 R HA -0.048 4.451 4.340 0.264 0.000 0.235 324 R C 2.639 179.056 176.300 0.196 0.000 1.131 324 R CA 1.573 57.790 56.100 0.194 0.000 0.960 324 R CB -1.056 29.345 30.300 0.168 0.000 0.856 324 R HN 0.862 nan 8.270 nan 0.000 0.436 325 A N 1.032 123.932 122.820 0.132 0.000 1.892 325 A HA -0.272 4.207 4.320 0.264 0.000 0.218 325 A C 2.046 179.654 177.584 0.039 0.000 1.188 325 A CA 2.063 54.146 52.037 0.077 0.000 0.631 325 A CB -0.549 18.481 19.000 0.050 0.000 0.822 325 A HN 0.280 nan 8.150 nan 0.000 0.447 326 K N -0.818 119.606 120.400 0.040 0.000 2.026 326 K HA -0.118 4.361 4.320 0.264 0.000 0.208 326 K C 1.623 178.208 176.600 -0.026 0.000 1.048 326 K CA 1.665 57.928 56.287 -0.040 0.000 0.929 326 K CB -0.750 31.706 32.500 -0.072 0.000 0.713 326 K HN 0.353 nan 8.250 nan 0.000 0.439 327 F N 2.075 121.998 119.950 -0.046 0.000 2.065 327 F HA -0.214 4.469 4.527 0.260 0.000 0.298 327 F C 1.670 177.439 175.800 -0.051 0.000 1.112 327 F CA 2.202 60.187 58.000 -0.026 0.000 1.212 327 F CB -0.414 38.614 39.000 0.046 0.000 0.975 327 F HN 0.215 nan 8.300 nan 0.000 0.476 328 E N -0.255 119.888 120.200 -0.094 0.000 2.077 328 E HA -0.266 4.242 4.350 0.264 0.000 0.193 328 E C 2.232 178.677 176.600 -0.259 0.000 0.989 328 E CA 1.321 57.640 56.400 -0.134 0.000 0.800 328 E CB -0.475 29.263 29.700 0.064 0.000 0.746 328 E HN 0.571 nan 8.360 nan 0.000 0.452 329 E N 0.845 120.939 120.200 -0.177 0.000 2.097 329 E HA -0.219 4.289 4.350 0.264 0.000 0.196 329 E C 2.103 178.546 176.600 -0.262 0.000 1.000 329 E CA 0.944 57.235 56.400 -0.182 0.000 0.804 329 E CB -0.012 29.605 29.700 -0.137 0.000 0.740 329 E HN 0.261 nan 8.360 nan 0.000 0.454 330 L N 0.355 121.381 121.223 -0.329 0.000 2.156 330 L HA -0.093 4.406 4.340 0.264 0.000 0.208 330 L C 1.659 178.284 176.870 -0.408 0.000 1.095 330 L CA 0.746 55.393 54.840 -0.322 0.000 0.770 330 L CB -0.238 41.655 42.059 -0.277 0.000 0.914 330 L HN 0.103 nan 8.230 nan 0.000 0.439 331 N N -0.756 117.520 118.700 -0.707 0.000 2.184 331 N HA 0.030 4.929 4.740 0.264 0.000 0.206 331 N C 1.548 176.472 175.510 -0.977 0.000 1.151 331 N CA -0.020 52.454 53.050 -0.961 0.000 0.878 331 N CB 0.631 38.084 38.487 -1.723 0.000 1.014 331 N HN 0.141 nan 8.380 nan 0.000 0.512 332 M N 2.766 121.999 119.600 -0.611 0.000 2.108 332 M HA -0.214 4.424 4.480 0.264 0.000 0.257 332 M C 1.708 177.889 176.300 -0.198 0.000 1.071 332 M CA 1.753 56.861 55.300 -0.321 0.000 1.093 332 M CB -0.419 32.079 32.600 -0.170 0.000 1.345 332 M HN 0.182 nan 8.290 nan 0.000 0.403 333 D N -0.985 119.304 120.400 -0.186 0.000 2.218 333 D HA -0.188 4.611 4.640 0.264 0.000 0.204 333 D C 1.955 178.208 176.300 -0.079 0.000 0.976 333 D CA 1.316 55.255 54.000 -0.102 0.000 0.853 333 D CB -0.635 40.114 40.800 -0.084 0.000 0.939 333 D HN 0.472 nan 8.370 nan 0.000 0.481 334 L N -0.876 120.262 121.223 -0.142 0.000 2.102 334 L HA -0.035 4.464 4.340 0.264 0.000 0.202 334 L C 2.579 179.516 176.870 0.112 0.000 1.076 334 L CA 0.411 55.241 54.840 -0.017 0.000 0.761 334 L CB -0.424 41.665 42.059 0.049 0.000 0.921 334 L HN -0.133 nan 8.230 nan 0.000 0.444 335 F N 0.987 120.893 119.950 -0.074 0.000 2.065 335 F HA -0.238 4.457 4.527 0.279 0.000 0.298 335 F C 2.785 178.545 175.800 -0.068 0.000 1.112 335 F CA 1.266 59.199 58.000 -0.112 0.000 1.212 335 F CB -1.165 37.711 39.000 -0.206 0.000 0.975 335 F HN 0.004 nan 8.300 nan 0.000 0.476 336 R N 0.244 120.825 120.500 0.134 0.000 2.127 336 R HA -0.143 4.356 4.340 0.264 0.000 0.238 336 R C 2.290 178.617 176.300 0.045 0.000 1.134 336 R CA 1.543 57.685 56.100 0.071 0.000 0.975 336 R CB -0.735 29.589 30.300 0.040 0.000 0.865 336 R HN 0.413 nan 8.270 nan 0.000 0.447 337 S N 0.148 115.866 115.700 0.029 0.000 2.507 337 S HA -0.105 4.524 4.470 0.264 0.000 0.235 337 S C 1.853 176.452 174.600 -0.001 0.000 0.988 337 S CA 1.415 59.624 58.200 0.016 0.000 0.944 337 S CB -0.364 62.841 63.200 0.009 0.000 0.762 337 S HN 0.434 nan 8.310 nan 0.000 0.526 338 T N -0.739 113.785 114.554 -0.049 0.000 3.055 338 T HA 0.180 4.688 4.350 0.264 0.000 0.265 338 T C 1.719 176.478 174.700 0.099 0.000 1.111 338 T CA 0.377 62.366 62.100 -0.184 0.000 1.118 338 T CB -0.352 68.273 68.868 -0.406 0.000 0.909 338 T HN 0.271 nan 8.240 nan 0.000 0.501 339 M N 1.145 120.760 119.600 0.025 0.000 2.349 339 M HA 0.150 4.788 4.480 0.264 0.000 0.266 339 M C 2.858 179.092 176.300 -0.111 0.000 1.076 339 M CA 1.447 56.657 55.300 -0.150 0.000 1.126 339 M CB -1.292 31.225 32.600 -0.139 0.000 1.392 339 M HN 0.590 nan 8.290 nan 0.000 0.440 340 K N 1.271 121.681 120.400 0.017 0.000 2.025 340 K HA -0.080 4.398 4.320 0.264 0.000 0.207 340 K C -0.274 176.353 176.600 0.044 0.000 1.049 340 K CA 1.360 57.673 56.287 0.043 0.000 0.933 340 K CB -2.407 30.124 32.500 0.052 0.000 0.714 340 K HN 0.270 nan 8.250 nan 0.000 0.438 341 P HA -0.159 nan 4.420 nan 0.000 0.216 341 P C 1.521 178.822 177.300 0.000 0.000 1.153 341 P CA 1.356 64.473 63.100 0.029 0.000 0.858 341 P CB -0.062 31.659 31.700 0.035 0.000 0.789 342 V N -0.683 119.228 119.914 -0.005 0.000 2.392 342 V HA -0.292 3.986 4.120 0.264 0.000 0.249 342 V C 2.466 178.581 176.094 0.036 0.000 1.059 342 V CA 1.901 64.185 62.300 -0.027 0.000 1.051 342 V CB -1.249 30.419 31.823 -0.259 0.000 0.658 342 V HN 0.178 nan 8.190 nan 0.000 0.455 343 Q N -0.575 119.254 119.800 0.048 0.000 2.096 343 Q HA -0.114 4.385 4.340 0.264 0.000 0.197 343 Q C 2.443 178.508 176.000 0.108 0.000 0.964 343 Q CA 1.150 57.051 55.803 0.164 0.000 0.838 343 Q CB -0.164 28.686 28.738 0.186 0.000 0.906 343 Q HN 0.470 nan 8.270 nan 0.000 0.444 344 K N 0.055 120.494 120.400 0.066 0.000 2.211 344 K HA -0.096 4.383 4.320 0.264 0.000 0.203 344 K C 1.832 178.460 176.600 0.047 0.000 1.050 344 K CA 0.643 56.959 56.287 0.048 0.000 0.945 344 K CB 0.107 32.623 32.500 0.026 0.000 0.732 344 K HN 0.087 nan 8.250 nan 0.000 0.451 345 V N 1.241 121.186 119.914 0.052 0.000 2.323 345 V HA -0.202 4.077 4.120 0.264 0.000 0.244 345 V C 2.099 178.246 176.094 0.088 0.000 1.041 345 V CA 1.343 63.677 62.300 0.056 0.000 1.025 345 V CB -0.132 31.720 31.823 0.048 0.000 0.656 345 V HN 0.277 nan 8.190 nan 0.000 0.451 346 L N -0.567 120.732 121.223 0.126 0.000 2.275 346 L HA -0.133 4.366 4.340 0.264 0.000 0.215 346 L C 2.349 179.279 176.870 0.100 0.000 1.119 346 L CA 1.225 56.150 54.840 0.141 0.000 0.790 346 L CB -0.371 41.811 42.059 0.204 0.000 0.919 346 L HN 0.385 nan 8.230 nan 0.000 0.443 347 E N 0.040 120.291 120.200 0.084 0.000 2.016 347 E HA -0.188 4.321 4.350 0.264 0.000 0.190 347 E C 1.528 178.158 176.600 0.051 0.000 0.985 347 E CA 1.163 57.600 56.400 0.062 0.000 0.802 347 E CB 0.082 29.815 29.700 0.054 0.000 0.762 347 E HN 0.360 nan 8.360 nan 0.000 0.448 348 D N -0.094 120.333 120.400 0.046 0.000 2.354 348 D HA -0.075 4.724 4.640 0.264 0.000 0.216 348 D C 1.046 177.371 176.300 0.042 0.000 0.970 348 D CA 0.754 54.776 54.000 0.038 0.000 0.905 348 D CB 0.007 40.827 40.800 0.033 0.000 0.903 348 D HN -0.032 nan 8.370 nan 0.000 0.508 349 S N -0.155 115.576 115.700 0.051 0.000 2.554 349 S HA -0.013 4.616 4.470 0.264 0.000 0.226 349 S C 0.039 174.669 174.600 0.050 0.000 0.980 349 S CA -0.372 57.859 58.200 0.052 0.000 0.939 349 S CB 0.562 63.800 63.200 0.064 0.000 0.832 349 S HN 0.070 nan 8.310 nan 0.000 0.486 350 D N 1.552 121.981 120.400 0.048 0.000 2.740 350 D HA -0.174 4.624 4.640 0.264 0.000 0.231 350 D C -0.878 175.451 176.300 0.048 0.000 1.194 350 D CA 0.714 54.740 54.000 0.043 0.000 0.673 350 D CB -1.403 39.417 40.800 0.034 0.000 0.995 350 D HN 0.407 nan 8.370 nan 0.000 0.411 351 L N -1.398 119.862 121.223 0.062 0.000 2.445 351 L HA 0.683 5.181 4.340 0.264 0.000 0.262 351 L C 0.803 177.722 176.870 0.082 0.000 0.974 351 L CA -0.792 54.089 54.840 0.069 0.000 0.822 351 L CB 1.561 43.668 42.059 0.081 0.000 1.339 351 L HN -0.003 nan 8.230 nan 0.000 0.409 352 K N 0.835 121.278 120.400 0.071 0.000 2.318 352 K HA 0.380 4.858 4.320 0.264 0.000 0.243 352 K C 0.631 177.299 176.600 0.113 0.000 1.047 352 K CA -0.013 56.315 56.287 0.068 0.000 0.937 352 K CB 0.196 32.718 32.500 0.036 0.000 1.225 352 K HN 0.705 nan 8.250 nan 0.000 0.506 353 K N 0.436 120.891 120.400 0.091 0.000 2.362 353 K HA -0.065 4.413 4.320 0.264 0.000 0.200 353 K C 2.014 178.729 176.600 0.192 0.000 1.046 353 K CA 1.519 57.914 56.287 0.181 0.000 0.952 353 K CB 0.060 32.560 32.500 0.000 0.000 0.753 353 K HN 0.578 nan 8.250 nan 0.000 0.466 354 S N 1.132 116.891 115.700 0.098 0.000 2.489 354 S HA -0.047 4.581 4.470 0.264 0.000 0.228 354 S C 0.789 175.424 174.600 0.058 0.000 0.995 354 S CA 0.774 59.014 58.200 0.067 0.000 0.934 354 S CB 0.048 63.269 63.200 0.036 0.000 0.771 354 S HN 0.270 nan 8.310 nan 0.000 0.522 355 D N 1.007 121.451 120.400 0.073 0.000 2.333 355 D HA 0.130 4.929 4.640 0.264 0.000 0.208 355 D C 0.247 176.569 176.300 0.036 0.000 0.984 355 D CA 0.249 54.280 54.000 0.052 0.000 0.873 355 D CB 0.035 40.872 40.800 0.061 0.000 0.935 355 D HN 0.271 nan 8.370 nan 0.000 0.521 356 I N 2.046 122.639 120.570 0.037 0.000 2.452 356 I HA -0.004 4.325 4.170 0.264 0.000 0.287 356 I C 0.947 177.015 176.117 -0.081 0.000 1.079 356 I CA 0.250 61.524 61.300 -0.043 0.000 1.387 356 I CB 1.130 39.041 38.000 -0.148 0.000 1.404 356 I HN -0.147 nan 8.210 nan 0.000 0.522 357 D N 4.146 124.503 120.400 -0.071 0.000 2.379 357 D HA 0.055 4.854 4.640 0.264 0.000 0.218 357 D C 0.186 176.432 176.300 -0.091 0.000 1.006 357 D CA 0.742 54.704 54.000 -0.062 0.000 0.893 357 D CB 1.044 41.824 40.800 -0.035 0.000 1.019 357 D HN 0.480 nan 8.370 nan 0.000 0.503 358 E N 0.596 120.730 120.200 -0.110 0.000 2.272 358 E HA 0.433 4.942 4.350 0.264 0.000 0.269 358 E C -0.463 176.024 176.600 -0.188 0.000 0.877 358 E CA -0.478 55.838 56.400 -0.139 0.000 0.755 358 E CB 2.910 32.552 29.700 -0.098 0.000 1.192 358 E HN 0.016 nan 8.360 nan 0.000 0.422 359 I N 2.101 122.533 120.570 -0.231 0.000 2.359 359 I HA 0.241 4.570 4.170 0.264 0.000 0.284 359 I C -0.405 175.594 176.117 -0.196 0.000 1.018 359 I CA -0.926 60.233 61.300 -0.235 0.000 1.173 359 I CB 1.338 39.159 38.000 -0.298 0.000 1.326 359 I HN 0.043 nan 8.210 nan 0.000 0.462 360 V N 7.440 127.278 119.914 -0.126 0.000 2.350 360 V HA 0.366 4.645 4.120 0.264 0.000 0.276 360 V C 0.208 176.315 176.094 0.022 0.000 1.028 360 V CA -0.523 61.709 62.300 -0.113 0.000 0.860 360 V CB 1.392 33.174 31.823 -0.069 0.000 0.990 360 V HN 0.497 nan 8.190 nan 0.000 0.453 361 L N 5.821 127.058 121.223 0.022 0.000 2.276 361 L HA 0.680 5.178 4.340 0.264 0.000 0.286 361 L C -0.360 176.596 176.870 0.143 0.000 1.061 361 L CA -0.336 54.573 54.840 0.114 0.000 0.807 361 L CB 1.543 43.632 42.059 0.049 0.000 1.177 361 L HN 0.372 nan 8.230 nan 0.000 0.429 362 V N 1.334 121.355 119.914 0.179 0.000 3.078 362 V HA 0.875 5.153 4.120 0.264 0.000 0.311 362 V C 0.082 176.267 176.094 0.152 0.000 1.138 362 V CA -0.359 62.023 62.300 0.137 0.000 1.007 362 V CB 2.014 33.901 31.823 0.107 0.000 1.045 362 V HN 0.967 nan 8.190 nan 0.000 0.432 363 G N 1.869 110.736 108.800 0.111 0.000 2.862 363 G HA2 0.131 4.249 3.960 0.264 0.000 0.686 363 G HA3 0.131 4.249 3.960 0.264 0.000 0.686 363 G C 0.768 175.734 174.900 0.109 0.000 1.134 363 G CA -0.025 45.146 45.100 0.117 0.000 0.791 363 G HN 1.623 nan 8.290 nan 0.000 0.592 364 G N 0.240 109.090 108.800 0.083 0.000 2.479 364 G HA2 0.022 4.141 3.960 0.264 0.000 0.220 364 G HA3 0.022 4.141 3.960 0.264 0.000 0.220 364 G C 1.949 176.912 174.900 0.106 0.000 1.115 364 G CA 1.884 47.022 45.100 0.063 0.000 0.757 364 G HN 1.358 nan 8.290 nan 0.000 0.560 365 S N 0.403 116.202 115.700 0.165 0.000 2.481 365 S HA -0.086 4.543 4.470 0.264 0.000 0.231 365 S C 2.502 177.210 174.600 0.179 0.000 0.996 365 S CA 1.429 59.768 58.200 0.232 0.000 0.942 365 S CB -0.233 63.175 63.200 0.347 0.000 0.768 365 S HN 0.698 nan 8.310 nan 0.000 0.520 366 T N 0.202 114.849 114.554 0.156 0.000 3.113 366 T HA 0.098 4.606 4.350 0.264 0.000 0.263 366 T C 1.503 176.219 174.700 0.027 0.000 1.143 366 T CA 0.336 62.501 62.100 0.108 0.000 1.090 366 T CB -0.193 68.760 68.868 0.142 0.000 0.922 366 T HN 0.277 nan 8.240 nan 0.000 0.521 367 R N 0.352 120.871 120.500 0.031 0.000 2.189 367 R HA 0.242 4.741 4.340 0.264 0.000 0.218 367 R C 0.507 176.790 176.300 -0.028 0.000 1.074 367 R CA 0.208 56.306 56.100 -0.003 0.000 0.991 367 R CB -0.426 29.875 30.300 0.001 0.000 0.883 367 R HN 0.453 nan 8.270 nan 0.000 0.457 368 I N 2.903 123.458 120.570 -0.026 0.000 2.752 368 I HA -0.077 4.252 4.170 0.264 0.000 0.286 368 I C -1.483 174.547 176.117 -0.145 0.000 1.180 368 I CA -1.033 60.218 61.300 -0.081 0.000 1.404 368 I CB 0.687 38.592 38.000 -0.160 0.000 1.389 368 I HN -0.122 nan 8.210 nan 0.000 0.549 369 P HA -0.212 nan 4.420 nan 0.000 0.216 369 P C 1.525 178.740 177.300 -0.141 0.000 1.153 369 P CA 1.203 64.244 63.100 -0.098 0.000 0.858 369 P CB 0.191 31.859 31.700 -0.054 0.000 0.789 370 K N -0.415 119.865 120.400 -0.200 0.000 2.103 370 K HA -0.123 4.355 4.320 0.264 0.000 0.207 370 K C 1.972 178.384 176.600 -0.312 0.000 1.048 370 K CA 1.223 57.371 56.287 -0.232 0.000 0.930 370 K CB -0.854 31.500 32.500 -0.243 0.000 0.716 370 K HN -0.063 nan 8.250 nan 0.000 0.444 371 I N 1.488 121.779 120.570 -0.465 0.000 2.163 371 I HA -0.303 4.026 4.170 0.264 0.000 0.243 371 I C 2.212 178.174 176.117 -0.258 0.000 1.085 371 I CA 1.631 62.711 61.300 -0.367 0.000 1.347 371 I CB -1.198 36.608 38.000 -0.325 0.000 1.044 371 I HN 0.411 nan 8.210 nan 0.000 0.408 372 Q N 0.284 119.958 119.800 -0.210 0.000 2.061 372 Q HA -0.254 4.244 4.340 0.264 0.000 0.204 372 Q C 2.169 178.099 176.000 -0.116 0.000 0.984 372 Q CA 1.485 57.190 55.803 -0.163 0.000 0.846 372 Q CB -0.347 28.322 28.738 -0.115 0.000 0.902 372 Q HN 0.617 nan 8.270 nan 0.000 0.421 373 Q N 0.513 120.256 119.800 -0.094 0.000 2.112 373 Q HA -0.154 4.345 4.340 0.264 0.000 0.206 373 Q C 2.230 178.208 176.000 -0.035 0.000 0.987 373 Q CA 1.128 56.901 55.803 -0.051 0.000 0.858 373 Q CB -0.166 28.547 28.738 -0.041 0.000 0.905 373 Q HN 0.379 nan 8.270 nan 0.000 0.420 374 L N -0.290 120.895 121.223 -0.064 0.000 2.005 374 L HA -0.184 4.315 4.340 0.264 0.000 0.207 374 L C 2.360 179.226 176.870 -0.007 0.000 1.072 374 L CA 0.841 55.664 54.840 -0.028 0.000 0.744 374 L CB -0.437 41.597 42.059 -0.042 0.000 0.895 374 L HN 0.120 nan 8.230 nan 0.000 0.433 375 V N 0.041 119.894 119.914 -0.102 0.000 2.255 375 V HA -0.361 3.918 4.120 0.264 0.000 0.247 375 V C 2.524 178.725 176.094 0.177 0.000 1.051 375 V CA 2.047 64.316 62.300 -0.052 0.000 1.018 375 V CB -0.577 31.052 31.823 -0.323 0.000 0.641 375 V HN 0.426 nan 8.190 nan 0.000 0.445 376 K N -0.070 120.379 120.400 0.083 0.000 2.009 376 K HA -0.245 4.233 4.320 0.264 0.000 0.210 376 K C 2.142 178.816 176.600 0.124 0.000 1.049 376 K CA 2.162 58.514 56.287 0.108 0.000 0.929 376 K CB -0.154 32.364 32.500 0.030 0.000 0.714 376 K HN 0.607 nan 8.250 nan 0.000 0.440 377 E N -0.514 119.734 120.200 0.080 0.000 2.208 377 E HA -0.158 4.351 4.350 0.264 0.000 0.193 377 E C 1.742 178.368 176.600 0.043 0.000 0.988 377 E CA 0.601 57.032 56.400 0.053 0.000 0.828 377 E CB -0.142 29.576 29.700 0.030 0.000 0.763 377 E HN 0.265 nan 8.360 nan 0.000 0.478 378 F N 1.104 121.000 119.950 -0.090 0.000 2.043 378 F HA -0.212 4.420 4.527 0.175 0.000 0.297 378 F C 1.186 176.809 175.800 -0.296 0.000 1.121 378 F CA 1.392 59.251 58.000 -0.235 0.000 1.199 378 F CB -0.147 38.628 39.000 -0.376 0.000 0.968 378 F HN -0.105 nan 8.300 nan 0.000 0.478 379 F N 2.074 122.121 119.950 0.161 0.000 2.778 379 F HA 0.144 4.643 4.527 -0.047 0.000 0.295 379 F C 0.529 176.320 175.800 -0.016 0.000 1.262 379 F CA 0.208 58.236 58.000 0.047 0.000 1.429 379 F CB -1.886 37.187 39.000 0.121 0.000 1.072 379 F HN 0.121 nan 8.300 nan 0.000 0.514 380 N N -0.216 118.508 118.700 0.039 0.000 2.721 380 N HA -0.221 4.678 4.740 0.264 0.000 0.249 380 N C 1.085 176.620 175.510 0.041 0.000 1.072 380 N CA 0.473 53.531 53.050 0.013 0.000 0.710 380 N CB -1.367 37.115 38.487 -0.008 0.000 0.993 380 N HN 0.662 nan 8.380 nan 0.000 0.547 381 G N -0.777 108.059 108.800 0.061 0.000 2.141 381 G HA2 -0.377 3.741 3.960 0.264 0.000 0.231 381 G HA3 -0.377 3.741 3.960 0.264 0.000 0.231 381 G C -0.043 174.881 174.900 0.040 0.000 0.984 381 G CA 0.348 45.473 45.100 0.041 0.000 0.660 381 G HN 0.672 nan 8.290 nan 0.000 0.525 382 K N 1.030 121.470 120.400 0.066 0.000 2.276 382 K HA 0.405 4.884 4.320 0.264 0.000 0.283 382 K C 0.032 176.635 176.600 0.005 0.000 1.044 382 K CA -0.500 55.806 56.287 0.030 0.000 0.944 382 K CB 0.434 32.954 32.500 0.033 0.000 1.012 382 K HN 0.086 nan 8.250 nan 0.000 0.472 383 E N 5.402 125.588 120.200 -0.023 0.000 2.289 383 E HA 0.166 4.675 4.350 0.264 0.000 0.278 383 E C -2.054 174.498 176.600 -0.080 0.000 1.032 383 E CA -1.815 54.559 56.400 -0.042 0.000 0.854 383 E CB 0.988 30.666 29.700 -0.038 0.000 1.046 383 E HN 0.611 nan 8.360 nan 0.000 0.409 384 P HA 0.030 nan 4.420 nan 0.000 0.272 384 P C -0.385 176.809 177.300 -0.178 0.000 1.230 384 P CA -0.274 62.737 63.100 -0.148 0.000 0.788 384 P CB 0.542 32.160 31.700 -0.137 0.000 0.949 385 S N 1.599 117.127 115.700 -0.286 0.000 2.552 385 S HA 0.113 4.742 4.470 0.264 0.000 0.289 385 S C 0.541 174.950 174.600 -0.317 0.000 1.304 385 S CA -0.050 57.891 58.200 -0.432 0.000 1.063 385 S CB -0.083 62.559 63.200 -0.930 0.000 0.848 385 S HN 0.321 nan 8.310 nan 0.000 0.499 386 R N 0.440 120.880 120.500 -0.100 0.000 2.837 386 R HA 0.680 5.178 4.340 0.264 0.000 0.271 386 R C 0.874 177.322 176.300 0.247 0.000 0.993 386 R CA -0.464 55.680 56.100 0.073 0.000 0.931 386 R CB 1.814 32.125 30.300 0.018 0.000 1.206 386 R HN 0.822 nan 8.270 nan 0.000 0.474 387 G N 0.726 109.631 108.800 0.175 0.000 2.699 387 G HA2 -0.143 3.976 3.960 0.264 0.000 0.198 387 G HA3 -0.143 3.976 3.960 0.264 0.000 0.198 387 G C -0.181 174.676 174.900 -0.071 0.000 1.033 387 G CA -0.638 44.505 45.100 0.072 0.000 0.728 387 G HN 0.379 nan 8.290 nan 0.000 0.484 388 I N 2.034 122.497 120.570 -0.178 0.000 2.392 388 I HA 0.340 4.669 4.170 0.264 0.000 0.295 388 I C 0.292 176.323 176.117 -0.144 0.000 0.985 388 I CA -1.010 60.088 61.300 -0.338 0.000 1.221 388 I CB 1.512 39.040 38.000 -0.787 0.000 1.366 388 I HN 0.141 nan 8.210 nan 0.000 0.467 389 N N 8.302 126.934 118.700 -0.114 0.000 2.374 389 N HA -0.018 4.881 4.740 0.264 0.000 0.269 389 N C -1.551 173.933 175.510 -0.043 0.000 1.310 389 N CA -0.926 52.090 53.050 -0.057 0.000 0.877 389 N CB 0.992 39.450 38.487 -0.050 0.000 1.096 389 N HN 0.359 nan 8.380 nan 0.000 0.484 390 P HA -0.096 nan 4.420 nan 0.000 0.225 390 P C 0.189 177.501 177.300 0.020 0.000 1.148 390 P CA 1.015 64.134 63.100 0.032 0.000 0.779 390 P CB 0.454 32.188 31.700 0.057 0.000 0.780 391 D N -0.021 120.373 120.400 -0.011 0.000 2.289 391 D HA -0.040 4.759 4.640 0.264 0.000 0.207 391 D C 1.556 177.843 176.300 -0.023 0.000 0.966 391 D CA 0.837 54.819 54.000 -0.030 0.000 0.868 391 D CB 0.280 41.025 40.800 -0.092 0.000 0.943 391 D HN 0.386 nan 8.370 nan 0.000 0.514 392 E N 0.214 120.403 120.200 -0.019 0.000 2.434 392 E HA 0.164 4.672 4.350 0.264 0.000 0.207 392 E C 1.978 178.593 176.600 0.025 0.000 0.929 392 E CA -0.016 56.386 56.400 0.004 0.000 1.001 392 E CB 0.480 30.186 29.700 0.010 0.000 1.016 392 E HN 0.032 nan 8.360 nan 0.000 0.502 393 A N 1.108 123.912 122.820 -0.026 0.000 1.927 393 A HA -0.222 4.256 4.320 0.264 0.000 0.220 393 A C 2.375 179.967 177.584 0.013 0.000 1.185 393 A CA 1.589 53.587 52.037 -0.066 0.000 0.639 393 A CB -0.780 18.190 19.000 -0.050 0.000 0.820 393 A HN 0.137 nan 8.150 nan 0.000 0.451 394 V N -0.638 119.286 119.914 0.016 0.000 2.379 394 V HA -0.162 4.116 4.120 0.264 0.000 0.245 394 V C 3.021 179.127 176.094 0.019 0.000 1.044 394 V CA 1.809 64.112 62.300 0.005 0.000 1.036 394 V CB -1.075 30.736 31.823 -0.020 0.000 0.664 394 V HN 0.642 nan 8.190 nan 0.000 0.453 395 A N -1.116 121.721 122.820 0.028 0.000 1.930 395 A HA -0.244 4.234 4.320 0.264 0.000 0.217 395 A C 2.115 179.729 177.584 0.050 0.000 1.175 395 A CA 1.805 53.855 52.037 0.020 0.000 0.627 395 A CB -0.714 18.288 19.000 0.004 0.000 0.815 395 A HN 0.595 nan 8.150 nan 0.000 0.443 396 Y N 0.785 121.053 120.300 -0.053 0.000 2.049 396 Y HA -0.162 4.550 4.550 0.270 0.000 0.277 396 Y C 2.588 178.468 175.900 -0.033 0.000 1.143 396 Y CA 1.742 59.814 58.100 -0.047 0.000 1.115 396 Y CB -0.981 37.429 38.460 -0.082 0.000 0.975 396 Y HN 0.255 nan 8.280 nan 0.000 0.487 397 G N -0.405 108.531 108.800 0.226 0.000 2.547 397 G HA2 -0.372 3.747 3.960 0.264 0.000 0.221 397 G HA3 -0.372 3.747 3.960 0.264 0.000 0.221 397 G C 1.804 176.723 174.900 0.032 0.000 1.140 397 G CA 1.520 46.684 45.100 0.106 0.000 0.760 397 G HN 0.659 nan 8.290 nan 0.000 0.583 398 A N 0.811 123.636 122.820 0.010 0.000 1.930 398 A HA 0.364 4.843 4.320 0.264 0.000 0.217 398 A C 2.797 180.368 177.584 -0.022 0.000 1.175 398 A CA 2.156 54.183 52.037 -0.016 0.000 0.627 398 A CB -0.642 18.345 19.000 -0.021 0.000 0.815 398 A HN 0.842 nan 8.150 nan 0.000 0.443 399 A N -0.515 122.288 122.820 -0.028 0.000 1.929 399 A HA 0.085 4.564 4.320 0.264 0.000 0.216 399 A C 2.173 179.740 177.584 -0.028 0.000 1.176 399 A CA 1.458 53.475 52.037 -0.033 0.000 0.628 399 A CB -0.888 18.064 19.000 -0.079 0.000 0.816 399 A HN 0.346 nan 8.150 nan 0.000 0.444 400 V N 0.250 120.135 119.914 -0.050 0.000 2.278 400 V HA -0.336 3.943 4.120 0.264 0.000 0.251 400 V C 2.767 178.758 176.094 -0.172 0.000 1.062 400 V CA 2.292 64.526 62.300 -0.110 0.000 1.038 400 V CB -0.758 31.062 31.823 -0.005 0.000 0.646 400 V HN 0.557 nan 8.190 nan 0.000 0.447 401 Q N -0.602 119.146 119.800 -0.086 0.000 2.119 401 Q HA -0.053 4.445 4.340 0.264 0.000 0.201 401 Q C 2.432 178.380 176.000 -0.087 0.000 0.972 401 Q CA 1.740 57.496 55.803 -0.077 0.000 0.847 401 Q CB -0.674 28.042 28.738 -0.035 0.000 0.903 401 Q HN 0.671 nan 8.270 nan 0.000 0.433 402 A N 0.769 123.550 122.820 -0.065 0.000 1.933 402 A HA -0.086 4.393 4.320 0.264 0.000 0.218 402 A C 2.328 179.874 177.584 -0.065 0.000 1.175 402 A CA 1.735 53.749 52.037 -0.039 0.000 0.628 402 A CB -1.026 17.970 19.000 -0.007 0.000 0.814 402 A HN 0.440 nan 8.150 nan 0.000 0.444 403 G N -0.422 108.292 108.800 -0.143 0.000 2.440 403 G HA2 -0.159 3.960 3.960 0.264 0.000 0.218 403 G HA3 -0.159 3.960 3.960 0.264 0.000 0.218 403 G C 1.507 176.238 174.900 -0.282 0.000 1.154 403 G CA 1.274 46.209 45.100 -0.276 0.000 0.767 403 G HN 0.328 nan 8.290 nan 0.000 0.552 404 V N 0.977 120.722 119.914 -0.282 0.000 2.392 404 V HA -0.122 4.157 4.120 0.264 0.000 0.249 404 V C 2.762 178.796 176.094 -0.100 0.000 1.059 404 V CA 1.433 63.628 62.300 -0.176 0.000 1.051 404 V CB -0.355 31.383 31.823 -0.142 0.000 0.658 404 V HN 0.351 nan 8.190 nan 0.000 0.455 405 L N -0.900 120.275 121.223 -0.080 0.000 2.552 405 L HA 0.062 4.560 4.340 0.264 0.000 0.227 405 L C 1.148 177.988 176.870 -0.050 0.000 1.146 405 L CA 0.410 55.219 54.840 -0.052 0.000 0.858 405 L CB -0.133 41.906 42.059 -0.034 0.000 0.969 405 L HN 0.238 nan 8.230 nan 0.000 0.451 406 S N 0.000 115.674 115.700 -0.043 0.000 2.498 406 S HA 0.000 4.629 4.470 0.264 0.000 0.327 406 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 406 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 406 S HN 0.000 nan 8.310 nan 0.000 0.517