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 2vns_1_B DATA FIRST_RESID 29 DATA SEQUENCE PKVGILGSGD FARSLATRLV GSGFKVVVGS RNPKRTARLF PSAAQVTFQE DATA SEQUENCE EAVSSPEVIF VAVFREHYSS LCSLSDQLAG KILVDVSNPT EQEHLQHRES DATA SEQUENCE NAEYLASLFP TCTVVKAFNV ISAWTLQAGP RDGNRQVPIC GDQPEAKRAV DATA SEQUENCE SEMALAMGFM PVDMGSLASA WEVEAMPLRL 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.372 177.300 0.119 0.000 1.155 29 P CA 0.000 63.192 63.100 0.153 0.000 0.800 29 P CB 0.000 31.745 31.700 0.076 0.000 0.726 30 K N 0.830 121.279 120.400 0.083 0.000 2.270 30 K HA 0.517 4.837 4.320 -0.000 0.000 0.276 30 K C -0.426 176.225 176.600 0.085 0.000 1.023 30 K CA -0.572 55.766 56.287 0.086 0.000 0.955 30 K CB 1.035 33.565 32.500 0.050 0.000 0.975 30 K HN 0.139 nan 8.250 nan 0.000 0.471 31 V N 2.205 122.176 119.914 0.095 0.000 2.427 31 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 31 V C 0.569 176.701 176.094 0.063 0.000 1.034 31 V CA -0.759 61.581 62.300 0.066 0.000 0.893 31 V CB 1.551 33.387 31.823 0.022 0.000 0.982 31 V HN 0.921 nan 8.190 nan 0.000 0.452 32 G N 4.320 113.156 108.800 0.060 0.000 2.389 32 G HA2 0.746 4.705 3.960 -0.000 0.000 0.317 32 G HA3 0.746 4.705 3.960 -0.000 0.000 0.317 32 G C -0.935 174.032 174.900 0.111 0.000 1.137 32 G CA -0.481 44.648 45.100 0.048 0.000 0.870 32 G HN 0.606 nan 8.290 nan 0.000 0.496 33 I N 1.027 121.637 120.570 0.067 0.000 2.534 33 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 33 I C -0.695 175.439 176.117 0.028 0.000 1.077 33 I CA -0.529 60.823 61.300 0.087 0.000 1.051 33 I CB 2.386 40.422 38.000 0.061 0.000 1.234 33 I HN 0.118 nan 8.210 nan 0.000 0.425 34 L N 6.083 127.322 121.223 0.028 0.000 2.265 34 L HA 0.861 5.201 4.340 -0.000 0.000 0.289 34 L C 0.388 177.270 176.870 0.020 0.000 1.033 34 L CA -0.145 54.692 54.840 -0.004 0.000 0.814 34 L CB 1.276 43.316 42.059 -0.030 0.000 1.203 34 L HN 0.890 nan 8.230 nan 0.000 0.423 35 G N 1.551 110.352 108.800 0.002 0.000 2.339 35 G HA2 0.048 4.007 3.960 -0.000 0.000 0.381 35 G HA3 0.048 4.007 3.960 -0.000 0.000 0.381 35 G C -0.375 174.547 174.900 0.036 0.000 1.400 35 G CA -0.441 44.667 45.100 0.013 0.000 1.002 35 G HN 0.340 nan 8.290 nan 0.000 0.633 36 S N -0.628 115.110 115.700 0.064 0.000 2.733 36 S HA 0.476 4.945 4.470 -0.000 0.000 0.247 36 S C 1.073 175.833 174.600 0.265 0.000 1.043 36 S CA 0.561 58.843 58.200 0.137 0.000 1.066 36 S CB 0.832 64.038 63.200 0.011 0.000 1.045 36 S HN 1.307 nan 8.310 nan 0.000 0.586 37 G N 1.281 110.178 108.800 0.161 0.000 2.525 37 G HA2 0.301 4.261 3.960 -0.000 0.000 0.287 37 G HA3 0.301 4.261 3.960 -0.000 0.000 0.287 37 G C 0.120 175.070 174.900 0.083 0.000 1.350 37 G CA -0.279 44.886 45.100 0.108 0.000 1.039 37 G HN 0.053 nan 8.290 nan 0.000 0.513 38 D N -0.908 119.536 120.400 0.073 0.000 2.123 38 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 38 D C 1.926 178.245 176.300 0.031 0.000 0.992 38 D CA 1.040 55.065 54.000 0.042 0.000 0.833 38 D CB -0.173 40.685 40.800 0.097 0.000 0.954 38 D HN 0.230 nan 8.370 nan 0.000 0.455 39 F N 1.348 121.270 119.950 -0.046 0.000 2.113 39 F HA -0.080 4.447 4.527 0.000 0.000 0.297 39 F C 2.304 178.036 175.800 -0.113 0.000 1.103 39 F CA 1.320 59.279 58.000 -0.069 0.000 1.248 39 F CB -0.319 38.651 39.000 -0.050 0.000 0.999 39 F HN -0.067 nan 8.300 nan 0.000 0.475 40 A N 0.297 123.174 122.820 0.095 0.000 1.917 40 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 40 A C 2.345 179.854 177.584 -0.126 0.000 1.182 40 A CA 2.214 54.291 52.037 0.067 0.000 0.633 40 A CB -0.881 18.265 19.000 0.244 0.000 0.819 40 A HN 0.480 nan 8.150 nan 0.000 0.448 41 R N -0.836 119.451 120.500 -0.355 0.000 2.100 41 R HA -0.017 4.323 4.340 -0.000 0.000 0.220 41 R C 2.241 178.203 176.300 -0.563 0.000 1.091 41 R CA 1.362 56.883 56.100 -0.965 0.000 0.986 41 R CB -0.167 29.542 30.300 -0.984 0.000 0.888 41 R HN 0.492 nan 8.270 nan 0.000 0.444 42 S N 1.313 116.762 115.700 -0.420 0.000 2.368 42 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 42 S C 1.697 176.016 174.600 -0.468 0.000 1.029 42 S CA 0.912 58.877 58.200 -0.392 0.000 0.988 42 S CB -0.294 62.692 63.200 -0.356 0.000 0.838 42 S HN 0.239 nan 8.310 nan 0.000 0.462 43 L N 2.388 123.243 121.223 -0.614 0.000 1.989 43 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 43 L C 2.409 179.009 176.870 -0.450 0.000 1.071 43 L CA 2.075 56.518 54.840 -0.662 0.000 0.749 43 L CB -1.272 40.313 42.059 -0.791 0.000 0.890 43 L HN 0.255 nan 8.230 nan 0.000 0.431 44 A N -1.677 120.954 122.820 -0.314 0.000 1.917 44 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 44 A C 2.263 179.751 177.584 -0.159 0.000 1.182 44 A CA 2.548 54.488 52.037 -0.162 0.000 0.633 44 A CB -1.313 17.691 19.000 0.008 0.000 0.819 44 A HN 0.556 nan 8.150 nan 0.000 0.448 45 T N -0.795 113.629 114.554 -0.218 0.000 2.708 45 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 45 T C 2.137 176.748 174.700 -0.149 0.000 1.037 45 T CA 1.732 63.727 62.100 -0.174 0.000 1.146 45 T CB -0.231 68.515 68.868 -0.204 0.000 0.865 45 T HN 0.453 nan 8.240 nan 0.000 0.435 46 R N 1.043 121.428 120.500 -0.192 0.000 2.081 46 R HA 0.111 4.450 4.340 -0.000 0.000 0.235 46 R C 2.267 178.531 176.300 -0.060 0.000 1.131 46 R CA 1.292 57.310 56.100 -0.136 0.000 0.960 46 R CB -1.061 29.147 30.300 -0.154 0.000 0.856 46 R HN 0.400 nan 8.270 nan 0.000 0.436 47 L N -0.647 120.514 121.223 -0.104 0.000 2.017 47 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 47 L C 2.307 179.274 176.870 0.162 0.000 1.073 47 L CA 1.221 56.074 54.840 0.022 0.000 0.745 47 L CB -0.525 41.451 42.059 -0.138 0.000 0.894 47 L HN 0.026 nan 8.230 nan 0.000 0.432 48 V N 0.172 120.116 119.914 0.050 0.000 2.332 48 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 48 V C 2.537 178.647 176.094 0.026 0.000 1.055 48 V CA 2.077 64.403 62.300 0.044 0.000 1.038 48 V CB -1.216 30.611 31.823 0.007 0.000 0.651 48 V HN 0.597 nan 8.190 nan 0.000 0.450 49 G N -1.082 107.718 108.800 0.001 0.000 2.509 49 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 49 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 49 G C 1.482 176.382 174.900 -0.000 0.000 1.124 49 G CA 1.011 46.101 45.100 -0.017 0.000 0.776 49 G HN 0.548 nan 8.290 nan 0.000 0.547 50 S N -0.357 115.379 115.700 0.059 0.000 2.557 50 S HA 0.397 4.867 4.470 -0.000 0.000 0.223 50 S C 1.585 176.144 174.600 -0.069 0.000 0.969 50 S CA 0.494 58.736 58.200 0.070 0.000 0.927 50 S CB 0.392 63.738 63.200 0.243 0.000 0.806 50 S HN 1.080 nan 8.310 nan 0.000 0.489 51 G N 1.185 109.942 108.800 -0.072 0.000 2.141 51 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 51 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 51 G C -0.098 174.639 174.900 -0.272 0.000 0.982 51 G CA -0.482 44.508 45.100 -0.183 0.000 0.662 51 G HN 0.433 nan 8.290 nan 0.000 0.527 52 F N 1.006 120.953 119.950 -0.005 0.000 2.375 52 F HA 0.550 5.077 4.527 -0.000 0.000 0.333 52 F C 1.140 176.939 175.800 -0.001 0.000 1.104 52 F CA -0.437 57.566 58.000 0.004 0.000 1.149 52 F CB 0.959 39.966 39.000 0.012 0.000 1.190 52 F HN -0.163 nan 8.300 nan 0.000 0.533 53 K N 1.854 122.365 120.400 0.185 0.000 2.234 53 K HA 0.531 4.851 4.320 -0.000 0.000 0.282 53 K C -1.100 175.573 176.600 0.121 0.000 1.039 53 K CA -0.496 55.858 56.287 0.112 0.000 0.928 53 K CB 1.476 34.019 32.500 0.072 0.000 1.039 53 K HN 0.309 nan 8.250 nan 0.000 0.470 54 V N 3.337 123.299 119.914 0.079 0.000 2.540 54 V HA 0.304 4.424 4.120 -0.000 0.000 0.302 54 V C -0.733 175.380 176.094 0.032 0.000 1.035 54 V CA -0.958 61.377 62.300 0.057 0.000 0.873 54 V CB 1.862 33.711 31.823 0.044 0.000 0.992 54 V HN 0.501 nan 8.190 nan 0.000 0.428 55 V N 6.307 126.233 119.914 0.020 0.000 2.487 55 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 55 V C -0.660 175.418 176.094 -0.027 0.000 1.028 55 V CA -0.241 62.054 62.300 -0.008 0.000 0.860 55 V CB 2.071 33.891 31.823 -0.005 0.000 0.991 55 V HN 0.651 nan 8.190 nan 0.000 0.427 56 V N 6.119 125.986 119.914 -0.079 0.000 2.398 56 V HA 0.680 4.800 4.120 -0.000 0.000 0.286 56 V C 0.781 176.779 176.094 -0.159 0.000 1.026 56 V CA -0.094 62.125 62.300 -0.134 0.000 0.868 56 V CB 1.551 33.199 31.823 -0.293 0.000 0.982 56 V HN 0.998 nan 8.190 nan 0.000 0.443 57 G N 2.426 111.157 108.800 -0.114 0.000 2.329 57 G HA2 0.534 4.494 3.960 -0.000 0.000 0.309 57 G HA3 0.534 4.494 3.960 -0.000 0.000 0.309 57 G C -0.356 174.475 174.900 -0.115 0.000 1.110 57 G CA -0.199 44.843 45.100 -0.097 0.000 0.923 57 G HN 0.727 nan 8.290 nan 0.000 0.430 58 S N 1.644 117.256 115.700 -0.147 0.000 2.548 58 S HA 0.404 4.874 4.470 -0.000 0.000 0.286 58 S C 1.229 175.777 174.600 -0.087 0.000 1.098 58 S CA -0.836 57.276 58.200 -0.147 0.000 0.930 58 S CB 1.574 64.626 63.200 -0.247 0.000 1.070 58 S HN 0.582 nan 8.310 nan 0.000 0.480 59 R N 2.041 122.515 120.500 -0.043 0.000 2.115 59 R HA 0.077 4.417 4.340 -0.000 0.000 0.230 59 R C -0.109 176.194 176.300 0.006 0.000 1.111 59 R CA 1.116 57.225 56.100 0.016 0.000 0.976 59 R CB -0.227 30.079 30.300 0.010 0.000 0.870 59 R HN 0.583 nan 8.270 nan 0.000 0.445 60 N N 0.431 119.091 118.700 -0.066 0.000 2.844 60 N HA 0.115 4.854 4.740 -0.000 0.000 0.268 60 N C -2.207 173.196 175.510 -0.179 0.000 1.574 60 N CA -1.085 51.916 53.050 -0.082 0.000 0.838 60 N CB 1.649 40.112 38.487 -0.039 0.000 1.177 60 N HN -0.048 nan 8.380 nan 0.000 0.495 61 P HA -0.218 nan 4.420 nan 0.000 0.218 61 P C 1.223 178.356 177.300 -0.278 0.000 1.149 61 P CA 1.083 63.945 63.100 -0.396 0.000 0.817 61 P CB 0.556 31.849 31.700 -0.679 0.000 0.785 62 K N 0.439 120.707 120.400 -0.220 0.000 2.009 62 K HA -0.174 4.145 4.320 -0.000 0.000 0.210 62 K C 2.534 179.083 176.600 -0.084 0.000 1.049 62 K CA 1.345 57.557 56.287 -0.125 0.000 0.929 62 K CB -0.239 32.219 32.500 -0.070 0.000 0.714 62 K HN -0.145 nan 8.250 nan 0.000 0.440 63 R N -0.248 120.211 120.500 -0.070 0.000 2.075 63 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 63 R C 1.986 178.269 176.300 -0.029 0.000 1.126 63 R CA 1.963 58.043 56.100 -0.034 0.000 0.963 63 R CB -0.258 30.031 30.300 -0.019 0.000 0.858 63 R HN 0.223 nan 8.270 nan 0.000 0.435 64 T N 0.692 115.201 114.554 -0.076 0.000 2.777 64 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 64 T C 1.825 176.483 174.700 -0.071 0.000 1.040 64 T CA 1.235 63.285 62.100 -0.084 0.000 1.141 64 T CB -0.311 68.408 68.868 -0.247 0.000 0.868 64 T HN 0.436 nan 8.240 nan 0.000 0.444 65 A N 2.067 124.802 122.820 -0.142 0.000 1.948 65 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 65 A C 2.344 179.952 177.584 0.041 0.000 1.177 65 A CA 1.704 53.690 52.037 -0.085 0.000 0.636 65 A CB -0.590 18.344 19.000 -0.110 0.000 0.815 65 A HN 0.461 nan 8.150 nan 0.000 0.449 66 R N -1.353 119.167 120.500 0.033 0.000 2.105 66 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 66 R C 1.561 177.908 176.300 0.079 0.000 1.135 66 R CA 1.460 57.587 56.100 0.045 0.000 0.967 66 R CB -0.377 29.940 30.300 0.028 0.000 0.861 66 R HN 0.419 nan 8.270 nan 0.000 0.442 67 L N -0.948 120.357 121.223 0.136 0.000 2.416 67 L HA 0.121 4.461 4.340 -0.000 0.000 0.216 67 L C 0.356 177.299 176.870 0.122 0.000 1.098 67 L CA 0.716 55.629 54.840 0.121 0.000 0.840 67 L CB -0.164 41.966 42.059 0.119 0.000 0.981 67 L HN -0.100 nan 8.230 nan 0.000 0.462 68 F N 1.231 121.162 119.950 -0.031 0.000 2.406 68 F HA 0.288 4.815 4.527 -0.000 0.000 0.327 68 F C -1.378 174.401 175.800 -0.035 0.000 1.153 68 F CA -2.779 55.198 58.000 -0.039 0.000 1.218 68 F CB -0.527 38.443 39.000 -0.050 0.000 1.215 68 F HN -0.109 nan 8.300 nan 0.000 0.570 69 P HA 0.015 nan 4.420 nan 0.000 0.265 69 P C 0.196 177.534 177.300 0.064 0.000 1.193 69 P CA 0.259 63.377 63.100 0.030 0.000 0.765 69 P CB 0.573 32.267 31.700 -0.009 0.000 0.823 70 S N 2.731 118.453 115.700 0.037 0.000 2.400 70 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 70 S C 1.931 176.547 174.600 0.026 0.000 1.025 70 S CA 1.551 59.769 58.200 0.030 0.000 0.993 70 S CB -0.675 62.535 63.200 0.016 0.000 0.808 70 S HN 0.681 nan 8.310 nan 0.000 0.478 71 A N 1.182 124.016 122.820 0.023 0.000 2.121 71 A HA 0.448 4.768 4.320 -0.000 0.000 0.218 71 A C 1.168 178.770 177.584 0.030 0.000 1.154 71 A CA 0.783 52.832 52.037 0.020 0.000 0.679 71 A CB -0.538 18.471 19.000 0.014 0.000 0.795 71 A HN 0.511 nan 8.150 nan 0.000 0.458 72 A N -0.095 122.754 122.820 0.048 0.000 2.363 72 A HA 0.518 4.838 4.320 -0.000 0.000 0.270 72 A C -0.084 177.512 177.584 0.021 0.000 1.121 72 A CA -0.363 51.708 52.037 0.056 0.000 0.800 72 A CB 0.108 19.184 19.000 0.126 0.000 1.052 72 A HN 0.483 nan 8.150 nan 0.000 0.493 73 Q N 1.411 121.208 119.800 -0.005 0.000 2.377 73 Q HA 0.421 4.761 4.340 -0.000 0.000 0.249 73 Q C -0.887 175.059 176.000 -0.090 0.000 1.005 73 Q CA -0.208 55.572 55.803 -0.037 0.000 0.912 73 Q CB 1.387 30.111 28.738 -0.023 0.000 1.223 73 Q HN 0.531 nan 8.270 nan 0.000 0.459 74 V N 2.881 122.708 119.914 -0.145 0.000 2.407 74 V HA 0.504 4.624 4.120 -0.000 0.000 0.278 74 V C 0.259 176.204 176.094 -0.248 0.000 1.037 74 V CA -0.154 61.992 62.300 -0.256 0.000 0.900 74 V CB 1.445 33.045 31.823 -0.373 0.000 0.983 74 V HN 0.763 nan 8.190 nan 0.000 0.459 75 T N 3.865 118.263 114.554 -0.261 0.000 2.681 75 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 75 T C -0.886 173.632 174.700 -0.302 0.000 1.157 75 T CA -0.491 61.441 62.100 -0.281 0.000 1.025 75 T CB 0.950 69.766 68.868 -0.087 0.000 1.441 75 T HN 0.185 nan 8.240 nan 0.000 0.504 76 F N 1.962 121.877 119.950 -0.059 0.000 2.450 76 F HA 0.301 4.828 4.527 -0.000 0.000 0.339 76 F C 2.252 178.023 175.800 -0.049 0.000 1.146 76 F CA -0.103 57.867 58.000 -0.050 0.000 1.267 76 F CB 0.459 39.439 39.000 -0.034 0.000 1.178 76 F HN 0.642 nan 8.300 nan 0.000 0.585 77 Q N 0.836 120.719 119.800 0.138 0.000 2.077 77 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 77 Q C 2.101 178.132 176.000 0.052 0.000 0.989 77 Q CA 2.009 57.846 55.803 0.057 0.000 0.853 77 Q CB -0.159 28.608 28.738 0.047 0.000 0.907 77 Q HN 0.660 nan 8.270 nan 0.000 0.418 78 E N 0.759 121.003 120.200 0.074 0.000 2.110 78 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 78 E C 1.498 178.121 176.600 0.038 0.000 0.988 78 E CA 1.187 57.611 56.400 0.040 0.000 0.804 78 E CB -0.196 29.518 29.700 0.023 0.000 0.745 78 E HN 0.354 nan 8.360 nan 0.000 0.458 79 E N 1.164 121.408 120.200 0.074 0.000 2.216 79 E HA 0.072 4.421 4.350 -0.000 0.000 0.192 79 E C 1.924 178.544 176.600 0.033 0.000 0.988 79 E CA 1.204 57.641 56.400 0.061 0.000 0.834 79 E CB -0.226 29.539 29.700 0.109 0.000 0.772 79 E HN 0.395 nan 8.360 nan 0.000 0.479 80 A N 0.403 123.236 122.820 0.023 0.000 2.014 80 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 80 A C 2.188 179.763 177.584 -0.015 0.000 1.163 80 A CA 1.348 53.381 52.037 -0.007 0.000 0.652 80 A CB -0.374 18.609 19.000 -0.028 0.000 0.808 80 A HN 0.232 nan 8.150 nan 0.000 0.449 81 V N -3.219 116.684 119.914 -0.019 0.000 3.608 81 V HA 0.055 4.175 4.120 -0.000 0.000 0.269 81 V C 1.727 177.801 176.094 -0.033 0.000 1.245 81 V CA 1.436 63.712 62.300 -0.040 0.000 1.138 81 V CB -0.297 31.488 31.823 -0.064 0.000 0.841 81 V HN 0.303 nan 8.190 nan 0.000 0.451 82 S N 1.586 117.276 115.700 -0.017 0.000 2.377 82 S HA -0.090 4.380 4.470 -0.000 0.000 0.223 82 S C 2.123 176.717 174.600 -0.011 0.000 1.030 82 S CA 1.644 59.836 58.200 -0.012 0.000 0.970 82 S CB -0.260 62.939 63.200 -0.002 0.000 0.830 82 S HN 0.702 nan 8.310 nan 0.000 0.473 83 S N 2.066 117.762 115.700 -0.005 0.000 2.348 83 S HA 0.101 4.571 4.470 -0.000 0.000 0.219 83 S C -1.788 172.810 174.600 -0.003 0.000 1.033 83 S CA 0.256 58.456 58.200 -0.001 0.000 0.974 83 S CB -1.355 61.849 63.200 0.007 0.000 0.868 83 S HN 0.371 nan 8.310 nan 0.000 0.459 84 P HA 0.197 nan 4.420 nan 0.000 0.269 84 P C 0.219 177.506 177.300 -0.022 0.000 1.215 84 P CA 0.079 63.176 63.100 -0.006 0.000 0.780 84 P CB 0.521 32.216 31.700 -0.008 0.000 0.898 85 E N -0.168 120.021 120.200 -0.018 0.000 2.190 85 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 85 E C -0.087 176.472 176.600 -0.068 0.000 0.978 85 E CA 0.621 57.001 56.400 -0.034 0.000 0.839 85 E CB 0.252 29.942 29.700 -0.016 0.000 0.787 85 E HN 0.153 nan 8.360 nan 0.000 0.473 86 V N 2.311 122.177 119.914 -0.079 0.000 2.448 86 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 86 V C -0.429 175.568 176.094 -0.161 0.000 1.025 86 V CA -0.465 61.742 62.300 -0.156 0.000 0.859 86 V CB 1.674 33.387 31.823 -0.183 0.000 0.988 86 V HN 0.084 nan 8.190 nan 0.000 0.431 87 I N 4.894 125.331 120.570 -0.221 0.000 2.439 87 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 87 I C -0.853 175.130 176.117 -0.224 0.000 1.021 87 I CA -0.354 60.853 61.300 -0.156 0.000 1.091 87 I CB 1.706 39.619 38.000 -0.146 0.000 1.242 87 I HN 0.411 nan 8.210 nan 0.000 0.439 88 F N 5.628 125.520 119.950 -0.096 0.000 2.472 88 F HA 0.163 4.690 4.527 -0.000 0.000 0.364 88 F C 0.618 176.377 175.800 -0.069 0.000 1.090 88 F CA -0.287 57.669 58.000 -0.073 0.000 1.188 88 F CB 0.909 39.864 39.000 -0.074 0.000 1.105 88 F HN 0.097 nan 8.300 nan 0.000 0.536 89 V N 4.619 124.568 119.914 0.057 0.000 2.267 89 V HA 0.293 4.413 4.120 -0.000 0.000 0.254 89 V C 0.527 176.667 176.094 0.077 0.000 1.144 89 V CA -0.469 61.823 62.300 -0.014 0.000 0.992 89 V CB 0.180 31.888 31.823 -0.192 0.000 1.199 89 V HN 0.870 nan 8.190 nan 0.000 0.493 90 A N 5.266 128.150 122.820 0.107 0.000 3.260 90 A HA 0.626 4.945 4.320 -0.000 0.000 0.268 90 A C 0.147 177.736 177.584 0.008 0.000 1.491 90 A CA -0.218 51.885 52.037 0.110 0.000 1.181 90 A CB -0.138 18.978 19.000 0.193 0.000 1.137 90 A HN 0.876 nan 8.150 nan 0.000 0.642 91 V N -3.875 116.059 119.914 0.033 0.000 3.102 91 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 91 V C -0.496 175.652 176.094 0.090 0.000 1.135 91 V CA -1.426 60.873 62.300 -0.002 0.000 1.022 91 V CB 1.014 32.934 31.823 0.163 0.000 1.056 91 V HN 0.204 nan 8.190 nan 0.000 0.436 92 F N 0.959 121.082 119.950 0.289 0.000 2.444 92 F HA 0.543 5.070 4.527 -0.000 0.000 0.331 92 F C 1.928 177.679 175.800 -0.081 0.000 1.167 92 F CA -0.087 57.981 58.000 0.112 0.000 1.262 92 F CB 0.379 39.422 39.000 0.070 0.000 1.196 92 F HN 0.725 nan 8.300 nan 0.000 0.583 93 R N 1.134 121.521 120.500 -0.188 0.000 2.103 93 R HA -0.176 4.163 4.340 -0.000 0.000 0.242 93 R C 1.773 177.840 176.300 -0.388 0.000 1.142 93 R CA 1.931 57.543 56.100 -0.813 0.000 0.960 93 R CB -0.172 29.803 30.300 -0.542 0.000 0.858 93 R HN 0.753 nan 8.270 nan 0.000 0.439 94 E N -0.376 119.678 120.200 -0.244 0.000 2.267 94 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 94 E C 0.927 177.411 176.600 -0.194 0.000 0.998 94 E CA 1.513 57.759 56.400 -0.256 0.000 0.830 94 E CB -0.467 29.011 29.700 -0.370 0.000 0.751 94 E HN 0.708 nan 8.360 nan 0.000 0.491 95 H N -1.348 117.831 119.070 0.182 0.000 2.586 95 H HA 0.144 4.700 4.556 -0.000 0.000 0.273 95 H C 0.898 176.427 175.328 0.335 0.000 0.997 95 H CA -0.290 55.896 56.048 0.230 0.000 1.177 95 H CB 0.158 30.048 29.762 0.215 0.000 1.471 95 H HN -0.009 nan 8.280 nan 0.000 0.538 96 Y N 1.506 121.950 120.300 0.239 0.000 2.081 96 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 96 Y C 2.798 178.791 175.900 0.155 0.000 1.163 96 Y CA 1.541 59.754 58.100 0.188 0.000 1.135 96 Y CB -0.911 37.625 38.460 0.126 0.000 0.970 96 Y HN 0.306 nan 8.280 nan 0.000 0.498 97 S N -0.642 115.236 115.700 0.296 0.000 2.447 97 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 97 S C 2.086 176.779 174.600 0.154 0.000 1.006 97 S CA 0.919 59.208 58.200 0.148 0.000 0.957 97 S CB -0.936 62.344 63.200 0.134 0.000 0.773 97 S HN 0.494 nan 8.310 nan 0.000 0.507 98 S N 1.855 117.680 115.700 0.209 0.000 2.469 98 S HA 0.089 4.558 4.470 -0.000 0.000 0.238 98 S C 1.534 176.234 174.600 0.166 0.000 0.998 98 S CA 0.658 58.965 58.200 0.179 0.000 0.957 98 S CB -0.827 62.496 63.200 0.204 0.000 0.764 98 S HN 0.616 nan 8.310 nan 0.000 0.514 99 L N 0.407 121.760 121.223 0.217 0.000 2.591 99 L HA 0.176 4.516 4.340 -0.000 0.000 0.228 99 L C 2.078 179.143 176.870 0.325 0.000 1.133 99 L CA -0.234 54.748 54.840 0.237 0.000 0.880 99 L CB -0.597 41.603 42.059 0.235 0.000 1.033 99 L HN 0.395 nan 8.230 nan 0.000 0.450 100 C N 0.062 119.495 119.300 0.221 0.000 2.422 100 C HA -0.151 4.309 4.460 -0.000 0.000 0.279 100 C C 3.006 178.078 174.990 0.136 0.000 1.305 100 C CA 1.376 60.467 59.018 0.122 0.000 1.757 100 C CB -0.814 26.904 27.740 -0.037 0.000 1.962 100 C HN 0.703 nan 8.230 nan 0.000 0.499 101 S N 0.758 116.523 115.700 0.109 0.000 2.507 101 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 101 S C 1.273 175.923 174.600 0.084 0.000 0.988 101 S CA 0.927 59.173 58.200 0.078 0.000 0.944 101 S CB -0.610 62.624 63.200 0.057 0.000 0.762 101 S HN 0.677 nan 8.310 nan 0.000 0.526 102 L N 1.248 122.543 121.223 0.119 0.000 2.591 102 L HA 0.153 4.492 4.340 -0.000 0.000 0.228 102 L C 2.219 179.146 176.870 0.095 0.000 1.133 102 L CA 0.033 54.919 54.840 0.078 0.000 0.880 102 L CB -0.567 41.509 42.059 0.028 0.000 1.033 102 L HN 0.255 nan 8.230 nan 0.000 0.450 103 S N 0.408 116.220 115.700 0.187 0.000 2.365 103 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 103 S C 1.572 176.234 174.600 0.104 0.000 1.039 103 S CA 2.052 60.386 58.200 0.223 0.000 1.033 103 S CB -0.238 63.075 63.200 0.190 0.000 0.887 103 S HN 0.500 nan 8.310 nan 0.000 0.447 104 D N 0.549 120.987 120.400 0.064 0.000 2.144 104 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 104 D C 2.250 178.561 176.300 0.018 0.000 0.984 104 D CA 0.999 55.020 54.000 0.035 0.000 0.834 104 D CB 0.016 40.830 40.800 0.025 0.000 0.955 104 D HN 0.429 nan 8.370 nan 0.000 0.465 105 Q N -0.595 119.212 119.800 0.011 0.000 2.137 105 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 105 Q C 2.144 178.128 176.000 -0.027 0.000 0.960 105 Q CA 0.517 56.316 55.803 -0.007 0.000 0.847 105 Q CB 0.155 28.887 28.738 -0.010 0.000 0.915 105 Q HN 0.389 nan 8.270 nan 0.000 0.448 106 L N 0.745 121.944 121.223 -0.041 0.000 2.478 106 L HA 0.076 4.416 4.340 -0.000 0.000 0.223 106 L C 0.933 177.770 176.870 -0.055 0.000 1.140 106 L CA -0.539 54.246 54.840 -0.091 0.000 0.842 106 L CB -0.324 41.615 42.059 -0.200 0.000 0.953 106 L HN 0.010 nan 8.230 nan 0.000 0.452 107 A N 0.357 123.170 122.820 -0.011 0.000 2.567 107 A HA 0.312 4.632 4.320 -0.000 0.000 0.240 107 A C 1.530 179.106 177.584 -0.013 0.000 1.053 107 A CA 0.713 52.752 52.037 0.003 0.000 0.755 107 A CB -0.340 18.668 19.000 0.014 0.000 0.978 107 A HN 0.589 nan 8.150 nan 0.000 0.507 108 G N 1.745 110.538 108.800 -0.011 0.000 2.189 108 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.267 108 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.267 108 G C 0.348 175.227 174.900 -0.035 0.000 0.975 108 G CA 1.053 46.142 45.100 -0.018 0.000 0.644 108 G HN 0.897 nan 8.290 nan 0.000 0.537 109 K N -0.398 119.969 120.400 -0.056 0.000 2.090 109 K HA 0.656 4.976 4.320 -0.000 0.000 0.250 109 K C 0.502 177.045 176.600 -0.095 0.000 1.004 109 K CA -0.730 55.510 56.287 -0.078 0.000 0.919 109 K CB 1.115 33.554 32.500 -0.103 0.000 1.045 109 K HN 0.192 nan 8.250 nan 0.000 0.471 110 I N 2.817 123.320 120.570 -0.111 0.000 2.342 110 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 110 I C -0.421 175.583 176.117 -0.189 0.000 1.010 110 I CA -0.431 60.790 61.300 -0.131 0.000 1.308 110 I CB 0.517 38.440 38.000 -0.128 0.000 1.400 110 I HN 0.221 nan 8.210 nan 0.000 0.488 111 L N 7.094 128.203 121.223 -0.191 0.000 2.296 111 L HA 0.500 4.839 4.340 -0.000 0.000 0.286 111 L C -0.560 176.177 176.870 -0.221 0.000 1.023 111 L CA -0.952 53.748 54.840 -0.234 0.000 0.812 111 L CB 1.824 43.735 42.059 -0.246 0.000 1.223 111 L HN 0.274 nan 8.230 nan 0.000 0.421 112 V N 1.713 121.456 119.914 -0.285 0.000 2.333 112 V HA 0.171 4.291 4.120 -0.000 0.000 0.274 112 V C -0.051 176.007 176.094 -0.061 0.000 1.028 112 V CA -0.562 61.600 62.300 -0.229 0.000 0.851 112 V CB 1.410 32.916 31.823 -0.528 0.000 1.000 112 V HN 0.649 nan 8.190 nan 0.000 0.456 113 D N 4.104 124.504 120.400 -0.001 0.000 2.339 113 D HA 0.167 4.806 4.640 -0.000 0.000 0.241 113 D C 0.760 177.137 176.300 0.129 0.000 1.183 113 D CA -0.107 53.933 54.000 0.066 0.000 0.859 113 D CB 2.012 42.868 40.800 0.094 0.000 1.067 113 D HN 0.498 nan 8.370 nan 0.000 0.484 114 V N 1.657 121.658 119.914 0.146 0.000 3.621 114 V HA 0.144 4.264 4.120 -0.000 0.000 0.285 114 V C 0.796 176.858 176.094 -0.053 0.000 1.346 114 V CA -0.193 62.174 62.300 0.111 0.000 1.104 114 V CB -0.596 31.331 31.823 0.174 0.000 0.913 114 V HN 0.440 nan 8.190 nan 0.000 0.432 115 S N 1.804 117.528 115.700 0.041 0.000 2.560 115 S HA 0.249 4.718 4.470 -0.000 0.000 0.284 115 S C 0.039 174.637 174.600 -0.004 0.000 1.327 115 S CA 0.141 58.361 58.200 0.033 0.000 1.055 115 S CB 0.541 63.839 63.200 0.162 0.000 0.868 115 S HN 0.655 nan 8.310 nan 0.000 0.506 116 N N 3.120 121.805 118.700 -0.025 0.000 2.898 116 N HA 0.399 5.139 4.740 -0.000 0.000 0.245 116 N C -2.726 172.780 175.510 -0.008 0.000 1.185 116 N CA -1.902 51.127 53.050 -0.034 0.000 0.879 116 N CB 0.630 39.084 38.487 -0.054 0.000 1.157 116 N HN 0.473 nan 8.380 nan 0.000 0.503 117 P HA 0.132 nan 4.420 nan 0.000 0.271 117 P C 0.064 177.355 177.300 -0.015 0.000 1.218 117 P CA -0.208 62.901 63.100 0.015 0.000 0.780 117 P CB 0.423 32.161 31.700 0.064 0.000 0.901 118 T N -1.571 112.978 114.554 -0.009 0.000 2.795 118 T HA 0.027 4.377 4.350 -0.000 0.000 0.314 118 T C 1.213 175.914 174.700 0.003 0.000 1.069 118 T CA -0.169 61.920 62.100 -0.018 0.000 1.071 118 T CB 0.375 69.228 68.868 -0.026 0.000 0.988 118 T HN 0.414 nan 8.240 nan 0.000 0.543 119 E N 0.576 120.770 120.200 -0.010 0.000 2.097 119 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 119 E C 2.421 179.054 176.600 0.056 0.000 1.000 119 E CA 1.671 58.081 56.400 0.017 0.000 0.804 119 E CB -0.100 29.599 29.700 -0.002 0.000 0.740 119 E HN 0.720 nan 8.360 nan 0.000 0.454 120 Q N 0.384 120.195 119.800 0.019 0.000 2.046 120 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 120 Q C 2.088 178.083 176.000 -0.008 0.000 0.975 120 Q CA 1.255 57.057 55.803 -0.001 0.000 0.836 120 Q CB 0.001 28.724 28.738 -0.026 0.000 0.896 120 Q HN 0.307 nan 8.270 nan 0.000 0.428 121 E N -0.266 119.945 120.200 0.019 0.000 2.058 121 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 121 E C 1.904 178.600 176.600 0.160 0.000 0.997 121 E CA 1.393 57.837 56.400 0.073 0.000 0.801 121 E CB -0.205 29.567 29.700 0.121 0.000 0.746 121 E HN 0.379 nan 8.360 nan 0.000 0.450 122 H N 0.675 119.772 119.070 0.045 0.000 2.319 122 H HA -0.110 4.445 4.556 -0.000 0.000 0.297 122 H C 1.878 177.317 175.328 0.185 0.000 1.097 122 H CA 1.692 57.765 56.048 0.042 0.000 1.285 122 H CB -0.182 29.497 29.762 -0.139 0.000 1.368 122 H HN 0.062 nan 8.280 nan 0.000 0.495 123 L N -0.310 120.938 121.223 0.042 0.000 2.240 123 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 123 L C 2.432 179.291 176.870 -0.018 0.000 1.106 123 L CA 0.574 55.434 54.840 0.032 0.000 0.793 123 L CB -0.205 41.886 42.059 0.053 0.000 0.927 123 L HN 0.318 nan 8.230 nan 0.000 0.446 124 Q N -0.774 118.959 119.800 -0.111 0.000 2.187 124 Q HA 0.014 4.354 4.340 -0.000 0.000 0.199 124 Q C 0.351 176.160 176.000 -0.317 0.000 0.957 124 Q CA 0.877 56.523 55.803 -0.261 0.000 0.857 124 Q CB 0.184 28.677 28.738 -0.408 0.000 0.929 124 Q HN 0.487 nan 8.270 nan 0.000 0.453 125 H N 0.351 119.422 119.070 0.002 0.000 2.517 125 H HA 0.157 4.713 4.556 0.000 0.000 0.317 125 H C 1.042 176.370 175.328 -0.001 0.000 1.080 125 H CA -0.080 55.958 56.048 -0.017 0.000 1.301 125 H CB 1.244 30.993 29.762 -0.022 0.000 1.425 125 H HN 0.112 nan 8.280 nan 0.000 0.471 126 R N 2.686 123.210 120.500 0.041 0.000 2.083 126 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 126 R C 0.444 176.677 176.300 -0.111 0.000 1.137 126 R CA 1.231 57.280 56.100 -0.085 0.000 0.951 126 R CB 0.239 30.490 30.300 -0.082 0.000 0.851 126 R HN 0.798 nan 8.270 nan 0.000 0.434 127 E N 1.020 121.231 120.200 0.019 0.000 2.283 127 E HA 0.168 4.518 4.350 -0.000 0.000 0.267 127 E C -0.791 175.954 176.600 0.240 0.000 1.045 127 E CA -0.409 56.035 56.400 0.073 0.000 0.884 127 E CB 1.312 31.066 29.700 0.090 0.000 1.106 127 E HN 0.272 nan 8.360 nan 0.000 0.408 128 S N 2.212 118.111 115.700 0.331 0.000 2.576 128 S HA -0.006 4.464 4.470 -0.000 0.000 0.272 128 S C 0.741 175.515 174.600 0.289 0.000 1.352 128 S CA -0.430 58.008 58.200 0.395 0.000 1.021 128 S CB 0.601 64.018 63.200 0.361 0.000 0.887 128 S HN 0.604 nan 8.310 nan 0.000 0.542 129 N N 1.869 120.727 118.700 0.263 0.000 2.137 129 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 129 N C 1.949 177.694 175.510 0.393 0.000 1.017 129 N CA 1.696 54.930 53.050 0.307 0.000 0.859 129 N CB -1.236 37.397 38.487 0.242 0.000 1.002 129 N HN 0.834 nan 8.380 nan 0.000 0.428 130 A N 1.111 124.096 122.820 0.276 0.000 1.902 130 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 130 A C 2.101 179.794 177.584 0.181 0.000 1.181 130 A CA 1.408 53.566 52.037 0.202 0.000 0.623 130 A CB -0.452 18.635 19.000 0.146 0.000 0.818 130 A HN 0.344 nan 8.150 nan 0.000 0.443 131 E N -1.756 118.564 120.200 0.199 0.000 2.107 131 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 131 E C 1.856 178.575 176.600 0.199 0.000 0.982 131 E CA 1.179 57.679 56.400 0.166 0.000 0.809 131 E CB -0.288 29.502 29.700 0.150 0.000 0.756 131 E HN 0.771 nan 8.360 nan 0.000 0.459 132 Y N 1.535 121.907 120.300 0.121 0.000 2.145 132 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 132 Y C 2.093 178.089 175.900 0.160 0.000 1.145 132 Y CA 1.159 59.328 58.100 0.115 0.000 1.148 132 Y CB -0.460 38.057 38.460 0.095 0.000 0.981 132 Y HN 0.031 nan 8.280 nan 0.000 0.507 133 L N 0.830 122.093 121.223 0.067 0.000 2.079 133 L HA -0.096 4.243 4.340 -0.000 0.000 0.210 133 L C 2.462 179.338 176.870 0.011 0.000 1.081 133 L CA 2.160 56.969 54.840 -0.052 0.000 0.752 133 L CB -1.332 40.686 42.059 -0.069 0.000 0.896 133 L HN 0.293 nan 8.230 nan 0.000 0.433 134 A N -1.040 121.805 122.820 0.041 0.000 1.933 134 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 134 A C 2.498 180.090 177.584 0.014 0.000 1.175 134 A CA 1.968 54.033 52.037 0.046 0.000 0.628 134 A CB -1.077 17.953 19.000 0.050 0.000 0.814 134 A HN 0.658 nan 8.150 nan 0.000 0.444 135 S N -0.136 115.557 115.700 -0.013 0.000 2.402 135 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 135 S C 1.827 176.340 174.600 -0.145 0.000 1.021 135 S CA 1.359 59.536 58.200 -0.038 0.000 0.974 135 S CB -0.625 62.591 63.200 0.026 0.000 0.800 135 S HN 0.443 nan 8.310 nan 0.000 0.484 136 L N -0.972 120.078 121.223 -0.288 0.000 2.217 136 L HA 0.219 4.558 4.340 -0.000 0.000 0.211 136 L C 0.170 176.551 176.870 -0.815 0.000 1.107 136 L CA 0.761 55.252 54.840 -0.581 0.000 0.783 136 L CB -0.166 41.416 42.059 -0.794 0.000 0.919 136 L HN 0.286 nan 8.230 nan 0.000 0.442 137 F N -0.638 119.250 119.950 -0.103 0.000 2.584 137 F HA 0.302 4.829 4.527 -0.000 0.000 0.328 137 F C -1.588 174.177 175.800 -0.059 0.000 1.407 137 F CA -1.972 55.980 58.000 -0.080 0.000 1.145 137 F CB 0.239 39.179 39.000 -0.101 0.000 1.440 137 F HN -0.165 nan 8.300 nan 0.000 0.580 138 P HA -0.142 nan 4.420 nan 0.000 0.222 138 P C 1.496 178.820 177.300 0.040 0.000 1.147 138 P CA 1.429 64.547 63.100 0.031 0.000 0.790 138 P CB -0.117 31.583 31.700 0.001 0.000 0.780 139 T N -4.309 110.279 114.554 0.057 0.000 3.113 139 T HA 0.060 4.410 4.350 -0.000 0.000 0.256 139 T C 0.934 175.654 174.700 0.033 0.000 1.131 139 T CA -0.025 62.100 62.100 0.041 0.000 1.074 139 T CB -1.040 67.853 68.868 0.042 0.000 0.944 139 T HN -0.015 nan 8.240 nan 0.000 0.516 140 C N 1.163 120.493 119.300 0.050 0.000 2.325 140 C HA 0.770 5.230 4.460 -0.000 0.000 0.370 140 C C 0.676 175.667 174.990 0.001 0.000 1.217 140 C CA -0.745 58.276 59.018 0.005 0.000 2.254 140 C CB 1.264 28.986 27.740 -0.030 0.000 2.282 140 C HN 0.486 nan 8.230 nan 0.000 0.564 141 T N 0.930 115.468 114.554 -0.026 0.000 2.792 141 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 141 T C -0.903 173.771 174.700 -0.042 0.000 0.990 141 T CA -0.240 61.846 62.100 -0.023 0.000 0.960 141 T CB 0.483 69.337 68.868 -0.023 0.000 0.939 141 T HN 0.455 nan 8.240 nan 0.000 0.439 142 V N 5.993 125.893 119.914 -0.024 0.000 2.439 142 V HA 0.537 4.656 4.120 -0.000 0.000 0.282 142 V C -0.058 176.021 176.094 -0.025 0.000 1.039 142 V CA -0.581 61.699 62.300 -0.033 0.000 0.913 142 V CB 1.657 33.477 31.823 -0.006 0.000 0.983 142 V HN 0.742 nan 8.190 nan 0.000 0.460 143 V N 4.409 124.295 119.914 -0.045 0.000 2.448 143 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 143 V C -0.062 176.029 176.094 -0.006 0.000 1.025 143 V CA -1.064 61.218 62.300 -0.029 0.000 0.859 143 V CB 1.858 33.649 31.823 -0.053 0.000 0.988 143 V HN 0.833 nan 8.190 nan 0.000 0.431 144 K N 3.732 124.144 120.400 0.020 0.000 2.312 144 K HA 0.739 5.059 4.320 -0.000 0.000 0.287 144 K C -0.431 176.186 176.600 0.028 0.000 1.062 144 K CA 0.318 56.630 56.287 0.041 0.000 0.934 144 K CB 0.896 33.425 32.500 0.049 0.000 1.027 144 K HN 0.989 nan 8.250 nan 0.000 0.478 145 A N 3.497 126.364 122.820 0.078 0.000 2.594 145 A HA 0.612 4.931 4.320 -0.000 0.000 0.296 145 A C -0.781 176.943 177.584 0.234 0.000 1.056 145 A CA -0.563 51.496 52.037 0.037 0.000 0.693 145 A CB 0.188 19.209 19.000 0.035 0.000 1.278 145 A HN 0.697 nan 8.150 nan 0.000 0.408 146 F N -0.030 119.935 119.950 0.025 0.000 2.544 146 F HA -0.294 4.233 4.527 -0.000 0.000 0.389 146 F C 1.897 177.730 175.800 0.055 0.000 0.588 146 F CA 1.086 59.106 58.000 0.033 0.000 1.461 146 F CB -1.555 37.531 39.000 0.144 0.000 1.995 146 F HN 0.823 nan 8.300 nan 0.000 0.282 147 N N 1.781 120.546 118.700 0.107 0.000 2.289 147 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 147 N C 1.581 177.101 175.510 0.016 0.000 1.016 147 N CA 1.864 54.922 53.050 0.014 0.000 0.872 147 N CB -0.736 37.744 38.487 -0.012 0.000 0.973 147 N HN 0.516 nan 8.380 nan 0.000 0.433 148 V N -2.364 117.561 119.914 0.019 0.000 3.623 148 V HA 0.267 4.387 4.120 -0.000 0.000 0.271 148 V C 0.718 176.857 176.094 0.076 0.000 1.248 148 V CA -0.115 62.198 62.300 0.021 0.000 1.156 148 V CB -0.467 31.350 31.823 -0.010 0.000 0.870 148 V HN -0.038 nan 8.190 nan 0.000 0.453 149 I N 2.883 123.533 120.570 0.133 0.000 2.331 149 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 149 I C 0.802 177.090 176.117 0.286 0.000 0.998 149 I CA 0.018 61.431 61.300 0.188 0.000 1.267 149 I CB 1.141 39.230 38.000 0.148 0.000 1.386 149 I HN 0.437 nan 8.210 nan 0.000 0.476 150 S N 4.679 120.522 115.700 0.239 0.000 2.593 150 S HA 0.396 4.865 4.470 -0.000 0.000 0.269 150 S C 1.309 176.058 174.600 0.249 0.000 1.334 150 S CA -0.030 58.329 58.200 0.264 0.000 1.015 150 S CB 1.441 64.774 63.200 0.221 0.000 0.912 150 S HN 0.721 nan 8.310 nan 0.000 0.541 151 A N 2.038 125.023 122.820 0.274 0.000 1.908 151 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 151 A C 1.852 179.503 177.584 0.112 0.000 1.181 151 A CA 1.372 53.477 52.037 0.114 0.000 0.627 151 A CB -1.253 17.859 19.000 0.186 0.000 0.818 151 A HN 1.033 nan 8.150 nan 0.000 0.445 152 W N 0.815 122.127 121.300 0.020 0.000 2.425 152 W HA -0.123 4.536 4.660 -0.000 0.000 0.277 152 W C 1.588 178.119 176.519 0.019 0.000 1.231 152 W CA 1.699 59.047 57.345 0.005 0.000 1.248 152 W CB -0.193 29.277 29.460 0.015 0.000 1.117 152 W HN 0.369 nan 8.180 nan 0.000 0.568 153 T N 1.864 116.419 114.554 0.001 0.000 2.821 153 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 153 T C 1.940 176.606 174.700 -0.056 0.000 1.046 153 T CA 1.512 63.590 62.100 -0.037 0.000 1.139 153 T CB -0.519 68.440 68.868 0.152 0.000 0.871 153 T HN 0.104 nan 8.240 nan 0.000 0.454 154 L N 0.743 121.942 121.223 -0.040 0.000 2.046 154 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 154 L C 3.055 179.779 176.870 -0.243 0.000 1.077 154 L CA 1.284 56.067 54.840 -0.096 0.000 0.747 154 L CB -0.512 41.372 42.059 -0.292 0.000 0.896 154 L HN 0.262 nan 8.230 nan 0.000 0.432 155 Q N -0.644 118.933 119.800 -0.371 0.000 2.016 155 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 155 Q C 2.228 177.838 176.000 -0.650 0.000 0.978 155 Q CA 1.904 57.412 55.803 -0.491 0.000 0.833 155 Q CB -0.089 28.317 28.738 -0.553 0.000 0.895 155 Q HN 0.575 nan 8.270 nan 0.000 0.427 156 A N 0.285 122.507 122.820 -0.997 0.000 1.944 156 A HA 0.270 4.590 4.320 -0.000 0.000 0.207 156 A C 1.657 178.959 177.584 -0.471 0.000 1.265 156 A CA 0.825 52.341 52.037 -0.869 0.000 0.712 156 A CB -0.713 17.486 19.000 -1.335 0.000 0.915 156 A HN 0.357 nan 8.150 nan 0.000 0.470 157 G N 0.011 108.556 108.800 -0.424 0.000 2.820 157 G HA2 0.231 4.190 3.960 -0.000 0.000 0.158 157 G HA3 0.231 4.190 3.960 -0.000 0.000 0.158 157 G C -0.845 173.903 174.900 -0.252 0.000 1.715 157 G CA 0.661 45.617 45.100 -0.239 0.000 1.057 157 G HN 0.277 nan 8.290 nan 0.000 0.525 158 P HA 0.037 nan 4.420 nan 0.000 0.225 158 P C 0.834 178.024 177.300 -0.183 0.000 1.156 158 P CA 1.096 64.057 63.100 -0.232 0.000 0.787 158 P CB 0.385 31.821 31.700 -0.440 0.000 0.802 159 R N -1.652 118.722 120.500 -0.210 0.000 2.504 159 R HA 0.108 4.448 4.340 -0.000 0.000 0.396 159 R C -0.312 175.871 176.300 -0.195 0.000 0.896 159 R CA -0.045 55.944 56.100 -0.186 0.000 1.152 159 R CB 0.311 30.541 30.300 -0.117 0.000 1.681 159 R HN -0.119 nan 8.270 nan 0.000 0.537 160 D N -0.257 119.995 120.400 -0.247 0.000 3.124 160 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 160 D C -0.562 175.658 176.300 -0.134 0.000 1.092 160 D CA 1.385 55.277 54.000 -0.180 0.000 0.939 160 D CB -0.949 39.778 40.800 -0.123 0.000 1.088 160 D HN 0.473 nan 8.370 nan 0.000 0.432 161 G N -0.333 108.381 108.800 -0.142 0.000 2.746 161 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 161 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 161 G C 0.236 175.073 174.900 -0.106 0.000 1.426 161 G CA 0.369 45.407 45.100 -0.104 0.000 0.989 161 G HN 0.124 nan 8.290 nan 0.000 0.520 162 N N -1.100 117.557 118.700 -0.072 0.000 3.021 162 N HA -0.140 4.600 4.740 -0.000 0.000 0.217 162 N C 0.084 175.598 175.510 0.005 0.000 0.922 162 N CA 0.846 53.879 53.050 -0.029 0.000 1.016 162 N CB -0.631 37.839 38.487 -0.028 0.000 1.050 162 N HN 0.816 nan 8.380 nan 0.000 0.560 163 R N 0.555 121.074 120.500 0.031 0.000 2.621 163 R HA 0.435 4.775 4.340 -0.000 0.000 0.292 163 R C -0.463 175.971 176.300 0.224 0.000 0.969 163 R CA -0.614 55.559 56.100 0.122 0.000 0.887 163 R CB 1.761 32.149 30.300 0.146 0.000 1.180 163 R HN 0.077 nan 8.270 nan 0.000 0.450 164 Q N 1.650 121.527 119.800 0.129 0.000 2.256 164 Q HA 0.320 4.660 4.340 -0.000 0.000 0.254 164 Q C -0.694 175.323 176.000 0.028 0.000 0.916 164 Q CA -0.529 55.313 55.803 0.065 0.000 0.932 164 Q CB 2.145 30.902 28.738 0.031 0.000 1.207 164 Q HN 0.296 nan 8.270 nan 0.000 0.426 165 V N 4.836 124.718 119.914 -0.054 0.000 2.347 165 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 165 V C -2.152 173.834 176.094 -0.180 0.000 1.021 165 V CA -2.145 60.025 62.300 -0.217 0.000 0.847 165 V CB 1.018 32.500 31.823 -0.568 0.000 0.990 165 V HN 0.670 nan 8.190 nan 0.000 0.444 166 P HA 0.338 nan 4.420 nan 0.000 0.271 166 P C -0.697 176.536 177.300 -0.111 0.000 1.220 166 P CA 0.222 63.265 63.100 -0.094 0.000 0.768 166 P CB 0.901 32.565 31.700 -0.061 0.000 0.848 167 I N 3.812 124.336 120.570 -0.076 0.000 2.498 167 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 167 I C 0.502 176.606 176.117 -0.023 0.000 1.032 167 I CA -0.600 60.663 61.300 -0.062 0.000 1.073 167 I CB 1.783 39.740 38.000 -0.072 0.000 1.251 167 I HN 0.524 nan 8.210 nan 0.000 0.426 168 C N 2.984 122.280 119.300 -0.006 0.000 3.318 168 C HA 1.087 5.547 4.460 -0.000 0.000 0.329 168 C C 0.106 175.104 174.990 0.013 0.000 1.449 168 C CA -0.425 58.598 59.018 0.009 0.000 1.397 168 C CB 1.134 28.889 27.740 0.025 0.000 1.810 168 C HN 1.142 nan 8.230 nan 0.000 0.449 169 G N 0.006 108.816 108.800 0.017 0.000 2.368 169 G HA2 0.344 4.303 3.960 -0.000 0.000 0.302 169 G HA3 0.344 4.303 3.960 -0.000 0.000 0.302 169 G C -0.917 173.991 174.900 0.014 0.000 1.329 169 G CA 0.128 45.238 45.100 0.017 0.000 0.935 169 G HN 0.646 nan 8.290 nan 0.000 0.590 170 D N -0.449 119.958 120.400 0.013 0.000 2.366 170 D HA 0.101 4.741 4.640 -0.000 0.000 0.205 170 D C 0.908 177.213 176.300 0.008 0.000 1.022 170 D CA 0.768 54.776 54.000 0.014 0.000 0.868 170 D CB 0.634 41.444 40.800 0.015 0.000 0.953 170 D HN 0.379 nan 8.370 nan 0.000 0.514 171 Q N 0.748 120.550 119.800 0.003 0.000 2.372 171 Q HA 0.181 4.521 4.340 -0.000 0.000 0.259 171 Q C -2.018 173.982 176.000 -0.000 0.000 0.993 171 Q CA -1.993 53.810 55.803 0.000 0.000 0.854 171 Q CB 2.321 31.057 28.738 -0.005 0.000 1.231 171 Q HN -0.157 nan 8.270 nan 0.000 0.462 172 P HA -0.220 nan 4.420 nan 0.000 0.216 172 P C 0.254 177.556 177.300 0.003 0.000 1.157 172 P CA 1.448 64.550 63.100 0.004 0.000 0.880 172 P CB 0.451 32.154 31.700 0.006 0.000 0.791 173 E N -0.500 119.701 120.200 0.002 0.000 2.051 173 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 173 E C 2.165 178.763 176.600 -0.003 0.000 0.991 173 E CA 1.573 57.974 56.400 0.002 0.000 0.799 173 E CB -1.052 28.648 29.700 0.000 0.000 0.748 173 E HN 0.136 nan 8.360 nan 0.000 0.449 174 A N 1.345 124.159 122.820 -0.011 0.000 1.883 174 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 174 A C 1.957 179.529 177.584 -0.020 0.000 1.186 174 A CA 1.798 53.821 52.037 -0.024 0.000 0.624 174 A CB -0.420 18.561 19.000 -0.033 0.000 0.822 174 A HN 0.070 nan 8.150 nan 0.000 0.444 175 K N -1.093 119.300 120.400 -0.011 0.000 2.063 175 K HA -0.196 4.123 4.320 -0.000 0.000 0.208 175 K C 2.346 178.949 176.600 0.005 0.000 1.048 175 K CA 1.625 57.909 56.287 -0.006 0.000 0.928 175 K CB -0.167 32.332 32.500 -0.002 0.000 0.713 175 K HN 0.354 nan 8.250 nan 0.000 0.442 176 R N 1.269 121.775 120.500 0.010 0.000 2.081 176 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 176 R C 2.030 178.350 176.300 0.034 0.000 1.131 176 R CA 1.710 57.823 56.100 0.022 0.000 0.960 176 R CB -0.674 29.638 30.300 0.021 0.000 0.856 176 R HN 0.187 nan 8.270 nan 0.000 0.436 177 A N -0.262 122.572 122.820 0.024 0.000 1.908 177 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 177 A C 2.291 179.900 177.584 0.042 0.000 1.181 177 A CA 1.952 54.008 52.037 0.032 0.000 0.627 177 A CB -0.717 18.287 19.000 0.006 0.000 0.818 177 A HN 0.204 nan 8.150 nan 0.000 0.445 178 V N -0.288 119.638 119.914 0.021 0.000 2.453 178 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 178 V C 2.702 178.859 176.094 0.105 0.000 1.048 178 V CA 2.035 64.365 62.300 0.051 0.000 1.049 178 V CB -0.648 31.182 31.823 0.012 0.000 0.672 178 V HN 0.548 nan 8.190 nan 0.000 0.457 179 S N -0.068 115.671 115.700 0.065 0.000 2.356 179 S HA -0.216 4.253 4.470 -0.000 0.000 0.223 179 S C 1.919 176.583 174.600 0.108 0.000 1.032 179 S CA 1.563 59.803 58.200 0.066 0.000 1.005 179 S CB -0.271 62.952 63.200 0.038 0.000 0.867 179 S HN 0.686 nan 8.310 nan 0.000 0.449 180 E N 0.710 120.976 120.200 0.110 0.000 2.110 180 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 180 E C 2.033 178.762 176.600 0.216 0.000 0.988 180 E CA 0.967 57.451 56.400 0.140 0.000 0.804 180 E CB -0.194 29.580 29.700 0.124 0.000 0.745 180 E HN 0.462 nan 8.360 nan 0.000 0.458 181 M N 0.419 120.151 119.600 0.221 0.000 2.156 181 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 181 M C 2.289 178.772 176.300 0.306 0.000 1.067 181 M CA 1.413 56.860 55.300 0.245 0.000 1.131 181 M CB 0.008 32.653 32.600 0.075 0.000 1.368 181 M HN 0.126 nan 8.290 nan 0.000 0.416 182 A N 0.735 123.755 122.820 0.335 0.000 1.908 182 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 182 A C 2.008 179.809 177.584 0.362 0.000 1.181 182 A CA 1.636 53.923 52.037 0.417 0.000 0.627 182 A CB -1.116 18.004 19.000 0.200 0.000 0.818 182 A HN 0.584 nan 8.150 nan 0.000 0.445 183 L N -0.895 120.473 121.223 0.241 0.000 2.017 183 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 183 L C 3.090 180.068 176.870 0.180 0.000 1.073 183 L CA 1.177 56.125 54.840 0.179 0.000 0.745 183 L CB -0.553 41.582 42.059 0.127 0.000 0.894 183 L HN 0.448 nan 8.230 nan 0.000 0.432 184 A N -0.483 122.480 122.820 0.239 0.000 2.019 184 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 184 A C 2.144 179.876 177.584 0.247 0.000 1.164 184 A CA 1.548 53.729 52.037 0.240 0.000 0.644 184 A CB -0.458 18.763 19.000 0.368 0.000 0.805 184 A HN 0.425 nan 8.150 nan 0.000 0.449 185 M N -1.480 118.304 119.600 0.307 0.000 2.561 185 M HA 0.197 4.677 4.480 -0.000 0.000 0.238 185 M C 1.291 177.624 176.300 0.054 0.000 1.131 185 M CA 0.845 56.302 55.300 0.263 0.000 1.046 185 M CB 0.346 33.200 32.600 0.423 0.000 1.532 185 M HN 0.589 nan 8.290 nan 0.000 0.497 186 G N 0.196 109.001 108.800 0.010 0.000 2.159 186 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.227 186 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.227 186 G C -0.084 174.624 174.900 -0.320 0.000 0.986 186 G CA -0.532 44.455 45.100 -0.187 0.000 0.651 186 G HN 0.354 nan 8.290 nan 0.000 0.523 187 F N -0.863 119.130 119.950 0.071 0.000 2.403 187 F HA 0.873 5.400 4.527 -0.000 0.000 0.326 187 F C 0.606 176.421 175.800 0.024 0.000 1.099 187 F CA -1.153 56.876 58.000 0.048 0.000 1.036 187 F CB 1.269 40.309 39.000 0.067 0.000 1.336 187 F HN 0.021 nan 8.300 nan 0.000 0.497 188 M N 4.380 124.107 119.600 0.212 0.000 1.999 188 M HA 0.422 4.902 4.480 -0.000 0.000 0.299 188 M C -2.881 173.454 176.300 0.058 0.000 0.900 188 M CA -2.801 52.559 55.300 0.101 0.000 0.904 188 M CB 0.884 33.524 32.600 0.066 0.000 1.477 188 M HN 0.031 nan 8.290 nan 0.000 0.403 189 P HA 0.229 nan 4.420 nan 0.000 0.275 189 P C -1.133 176.159 177.300 -0.014 0.000 1.227 189 P CA -0.217 62.871 63.100 -0.020 0.000 0.781 189 P CB 0.966 32.660 31.700 -0.009 0.000 0.906 190 V N 3.037 122.931 119.914 -0.033 0.000 2.409 190 V HA 0.151 4.270 4.120 -0.000 0.000 0.290 190 V C 0.048 176.129 176.094 -0.021 0.000 1.017 190 V CA -0.587 61.701 62.300 -0.019 0.000 0.841 190 V CB 1.390 33.203 31.823 -0.018 0.000 1.003 190 V HN 0.505 nan 8.190 nan 0.000 0.426 191 D N 5.308 125.702 120.400 -0.009 0.000 2.371 191 D HA 0.172 4.812 4.640 -0.000 0.000 0.256 191 D C 0.567 176.867 176.300 -0.001 0.000 1.193 191 D CA -0.063 53.933 54.000 -0.006 0.000 0.881 191 D CB 1.253 42.053 40.800 0.001 0.000 1.143 191 D HN 0.318 nan 8.370 nan 0.000 0.473 192 M N 2.526 122.126 119.600 0.000 0.000 2.404 192 M HA 0.239 4.719 4.480 -0.000 0.000 0.271 192 M C 1.083 177.395 176.300 0.020 0.000 1.128 192 M CA -0.127 55.179 55.300 0.010 0.000 0.982 192 M CB -0.327 32.278 32.600 0.009 0.000 1.445 192 M HN 0.630 nan 8.290 nan 0.000 0.495 193 G N 1.077 109.887 108.800 0.017 0.000 2.475 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.223 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.223 193 G C -0.099 174.816 174.900 0.024 0.000 1.201 193 G CA -0.109 45.004 45.100 0.021 0.000 0.962 193 G HN 0.545 nan 8.290 nan 0.000 0.586 194 S N -0.536 115.181 115.700 0.029 0.000 2.634 194 S HA 0.529 4.999 4.470 -0.000 0.000 0.261 194 S C 1.496 176.121 174.600 0.043 0.000 1.271 194 S CA 0.439 58.657 58.200 0.031 0.000 0.985 194 S CB 1.405 64.623 63.200 0.030 0.000 0.968 194 S HN 1.705 nan 8.310 nan 0.000 0.568 195 L N 1.056 122.305 121.223 0.043 0.000 2.362 195 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 195 L C 2.514 179.432 176.870 0.080 0.000 1.134 195 L CA 1.760 56.636 54.840 0.059 0.000 0.807 195 L CB -1.388 40.704 42.059 0.054 0.000 0.927 195 L HN 0.926 nan 8.230 nan 0.000 0.447 196 A N -1.823 121.039 122.820 0.070 0.000 2.019 196 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 196 A C 2.301 179.956 177.584 0.119 0.000 1.164 196 A CA 1.671 53.757 52.037 0.082 0.000 0.644 196 A CB -0.585 18.447 19.000 0.053 0.000 0.805 196 A HN 0.464 nan 8.150 nan 0.000 0.449 197 S N -0.146 115.618 115.700 0.106 0.000 2.555 197 S HA 0.175 4.645 4.470 -0.000 0.000 0.230 197 S C 1.975 176.663 174.600 0.147 0.000 0.978 197 S CA 0.578 58.852 58.200 0.123 0.000 0.934 197 S CB -0.188 63.059 63.200 0.079 0.000 0.766 197 S HN 0.759 nan 8.310 nan 0.000 0.533 198 A N 0.546 123.459 122.820 0.155 0.000 1.972 198 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 198 A C 1.734 179.449 177.584 0.218 0.000 1.169 198 A CA 1.074 53.204 52.037 0.154 0.000 0.635 198 A CB -0.812 18.278 19.000 0.150 0.000 0.810 198 A HN 0.712 nan 8.150 nan 0.000 0.446 199 W N 1.010 122.373 121.300 0.106 0.000 2.355 199 W HA -0.160 4.499 4.660 -0.001 0.000 0.309 199 W C 1.913 178.563 176.519 0.218 0.000 1.206 199 W CA 2.081 59.532 57.345 0.176 0.000 1.284 199 W CB -0.162 29.375 29.460 0.127 0.000 1.145 199 W HN 0.432 nan 8.180 nan 0.000 0.502 200 E N -0.216 120.148 120.200 0.273 0.000 2.051 200 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 200 E C 2.126 178.684 176.600 -0.069 0.000 0.991 200 E CA 2.194 58.632 56.400 0.063 0.000 0.799 200 E CB -0.944 28.842 29.700 0.144 0.000 0.748 200 E HN 0.111 nan 8.360 nan 0.000 0.449 201 V N 1.331 121.240 119.914 -0.009 0.000 2.332 201 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 201 V C 1.955 177.983 176.094 -0.109 0.000 1.055 201 V CA 2.036 64.310 62.300 -0.043 0.000 1.038 201 V CB -0.485 31.337 31.823 -0.002 0.000 0.651 201 V HN 0.278 nan 8.190 nan 0.000 0.450 202 E N -0.036 120.086 120.200 -0.129 0.000 2.265 202 E HA -0.130 4.219 4.350 -0.000 0.000 0.196 202 E C 2.156 178.478 176.600 -0.464 0.000 0.996 202 E CA 1.026 57.303 56.400 -0.204 0.000 0.832 202 E CB -0.221 29.425 29.700 -0.090 0.000 0.756 202 E HN 0.632 nan 8.360 nan 0.000 0.491 203 A N 0.580 123.005 122.820 -0.660 0.000 2.119 203 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 203 A C 1.122 178.488 177.584 -0.363 0.000 1.152 203 A CA 0.103 51.684 52.037 -0.761 0.000 0.708 203 A CB -0.181 18.358 19.000 -0.768 0.000 0.805 203 A HN 0.113 nan 8.150 nan 0.000 0.460 204 M N 1.853 121.309 119.600 -0.240 0.000 2.248 204 M HA 0.158 4.638 4.480 -0.000 0.000 0.345 204 M C -2.126 174.104 176.300 -0.117 0.000 1.243 204 M CA -1.389 53.827 55.300 -0.140 0.000 1.090 204 M CB 0.214 32.757 32.600 -0.094 0.000 1.683 204 M HN 0.051 nan 8.290 nan 0.000 0.450 205 P HA 0.097 nan 4.420 nan 0.000 0.271 205 P C -0.851 176.432 177.300 -0.029 0.000 1.216 205 P CA -0.544 62.522 63.100 -0.057 0.000 0.776 205 P CB 0.474 32.151 31.700 -0.038 0.000 0.881 206 L N 3.840 125.055 121.223 -0.015 0.000 2.453 206 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 206 L C 0.308 177.200 176.870 0.037 0.000 1.182 206 L CA 0.538 55.389 54.840 0.019 0.000 0.858 206 L CB -0.141 41.937 42.059 0.030 0.000 1.120 206 L HN 0.231 nan 8.230 nan 0.000 0.474 207 R N 5.829 126.365 120.500 0.060 0.000 2.295 207 R HA 0.825 5.165 4.340 -0.000 0.000 0.324 207 R C -0.390 175.970 176.300 0.099 0.000 0.968 207 R CA -0.125 56.017 56.100 0.070 0.000 0.837 207 R CB 0.736 31.080 30.300 0.072 0.000 1.133 207 R HN 0.645 nan 8.270 nan 0.000 0.450 208 L N 0.000 121.280 121.223 0.095 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.880 54.840 0.067 0.000 0.813 208 L CB 0.000 42.093 42.059 0.056 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502