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 1m93_1_B DATA FIRST_RESID 56 DATA SEQUENCE DISFKSMNKV YGRYSAVFKD SFLRKIGDNF QTVDFTDSRT VDAINKSVDI DATA SEQUENCE FTEGKINPLL DEPLSPDTSL LAISAVYFKA KWLMPFEKEF TSDYPFYVSP DATA SEQUENCE TEMVDVSMMS MYGEAFNHAS VKESFGNFSI IELPYVGDTS MVVILPDNID DATA SEQUENCE GLESIEQNLT DTNFKKWSDS MDAMFIDVHI PKFKVTGSYN LVDALVKLGL DATA SEQUENCE TEVFGSTGDY SNMSNSDVSV DAMIHKTYID VNEEYTEAAA ATSAL 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 56 D HA 0.000 nan 4.640 nan 0.000 0.175 56 D C 0.000 176.368 176.300 0.113 0.000 2.045 56 D CA 0.000 54.094 54.000 0.158 0.000 0.868 56 D CB 0.000 40.961 40.800 0.269 0.000 0.688 57 I N -0.392 120.225 120.570 0.078 0.000 4.089 57 I HA -0.283 3.886 4.170 -0.001 0.000 0.233 57 I C 1.686 177.806 176.117 0.005 0.000 0.439 57 I CA 1.819 63.139 61.300 0.034 0.000 1.259 57 I CB -1.793 36.229 38.000 0.035 0.000 3.747 57 I HN 0.191 nan 8.210 nan 0.000 1.110 58 S N -0.886 114.844 115.700 0.051 0.000 2.499 58 S HA 0.583 5.052 4.470 -0.001 0.000 0.225 58 S C 0.249 174.909 174.600 0.099 0.000 1.050 58 S CA 0.892 59.053 58.200 -0.065 0.000 0.928 58 S CB 0.397 63.534 63.200 -0.105 0.000 0.803 58 S HN 1.714 nan 8.310 nan 0.000 0.506 59 F N 3.767 123.788 119.950 0.118 0.000 2.467 59 F HA 0.577 5.103 4.527 -0.001 0.000 0.336 59 F C -0.751 175.138 175.800 0.149 0.000 1.123 59 F CA -0.939 57.178 58.000 0.196 0.000 0.964 59 F CB 1.207 40.344 39.000 0.227 0.000 1.136 59 F HN -0.094 nan 8.300 nan 0.000 0.447 60 K N 3.334 123.536 120.400 -0.331 0.000 2.375 60 K HA 0.840 5.159 4.320 -0.001 0.000 0.249 60 K C -1.520 174.965 176.600 -0.190 0.000 0.942 60 K CA -0.829 55.359 56.287 -0.165 0.000 0.806 60 K CB 2.091 34.539 32.500 -0.086 0.000 1.227 60 K HN 0.581 nan 8.250 nan 0.000 0.430 61 S N 1.317 117.062 115.700 0.076 0.000 2.564 61 S HA 0.784 5.253 4.470 -0.001 0.000 0.274 61 S C -0.662 173.922 174.600 -0.027 0.000 1.124 61 S CA -1.027 57.198 58.200 0.042 0.000 0.869 61 S CB 1.216 64.398 63.200 -0.030 0.000 1.105 61 S HN 0.822 nan 8.310 nan 0.000 0.472 62 M N 0.259 119.644 119.600 -0.359 0.000 2.569 62 M HA 0.783 5.262 4.480 -0.001 0.000 0.279 62 M C -1.560 174.569 176.300 -0.286 0.000 1.253 62 M CA -0.593 54.461 55.300 -0.410 0.000 0.867 62 M CB 1.503 33.621 32.600 -0.804 0.000 1.727 62 M HN 0.815 nan 8.290 nan 0.000 0.467 63 N N -0.435 118.146 118.700 -0.197 0.000 2.242 63 N HA 0.779 5.518 4.740 -0.001 0.000 0.292 63 N C -1.957 173.455 175.510 -0.164 0.000 1.125 63 N CA -0.896 52.071 53.050 -0.138 0.000 0.783 63 N CB 2.518 40.960 38.487 -0.076 0.000 1.558 63 N HN 0.829 nan 8.380 nan 0.000 0.472 64 K N 0.918 121.222 120.400 -0.161 0.000 2.464 64 K HA 0.575 4.895 4.320 -0.001 0.000 0.253 64 K C -1.637 174.763 176.600 -0.333 0.000 0.933 64 K CA -0.954 55.145 56.287 -0.314 0.000 0.801 64 K CB 2.706 34.972 32.500 -0.390 0.000 1.271 64 K HN 0.346 nan 8.250 nan 0.000 0.430 65 V N 3.067 122.708 119.914 -0.456 0.000 2.540 65 V HA 0.447 4.566 4.120 -0.001 0.000 0.302 65 V C -1.447 174.307 176.094 -0.567 0.000 1.035 65 V CA -0.878 61.266 62.300 -0.261 0.000 0.873 65 V CB 1.131 32.971 31.823 0.029 0.000 0.992 65 V HN 0.616 nan 8.190 nan 0.000 0.428 66 Y N 2.006 122.255 120.300 -0.085 0.000 2.331 66 Y HA 0.751 5.300 4.550 -0.001 0.000 0.334 66 Y C 0.643 176.566 175.900 0.038 0.000 0.960 66 Y CA -0.593 57.401 58.100 -0.177 0.000 1.130 66 Y CB 2.279 40.717 38.460 -0.037 0.000 1.164 66 Y HN 0.735 nan 8.280 nan 0.000 0.458 67 G N 2.392 111.152 108.800 -0.066 0.000 2.420 67 G HA2 0.583 4.542 3.960 -0.001 0.000 0.331 67 G HA3 0.583 4.542 3.960 -0.001 0.000 0.331 67 G C -1.026 174.131 174.900 0.428 0.000 1.168 67 G CA -1.382 43.918 45.100 0.334 0.000 0.936 67 G HN 0.710 nan 8.290 nan 0.000 0.479 68 R N 0.470 121.380 120.500 0.683 0.000 2.537 68 R HA 0.130 4.470 4.340 -0.001 0.000 0.280 68 R C 0.806 177.316 176.300 0.350 0.000 1.058 68 R CA -0.379 55.995 56.100 0.456 0.000 1.057 68 R CB 0.279 30.833 30.300 0.424 0.000 0.973 68 R HN 0.790 nan 8.270 nan 0.000 0.438 69 Y N 1.033 121.440 120.300 0.177 0.000 2.403 69 Y HA -0.115 4.434 4.550 -0.001 0.000 0.291 69 Y C 1.442 177.448 175.900 0.176 0.000 1.143 69 Y CA 0.932 59.133 58.100 0.167 0.000 1.257 69 Y CB -0.070 38.427 38.460 0.063 0.000 0.984 69 Y HN 0.649 nan 8.280 nan 0.000 0.550 70 S N -0.081 115.256 115.700 -0.604 0.000 2.575 70 S HA 0.519 4.988 4.470 -0.001 0.000 0.215 70 S C 0.894 175.382 174.600 -0.186 0.000 0.966 70 S CA -0.240 57.670 58.200 -0.482 0.000 0.911 70 S CB -0.292 62.531 63.200 -0.629 0.000 0.780 70 S HN 0.564 nan 8.310 nan 0.000 0.514 71 A N 1.264 124.020 122.820 -0.108 0.000 2.279 71 A HA 0.703 5.023 4.320 -0.001 0.000 0.303 71 A C -0.272 177.133 177.584 -0.298 0.000 1.108 71 A CA -0.608 51.276 52.037 -0.255 0.000 0.830 71 A CB 0.873 19.602 19.000 -0.451 0.000 1.106 71 A HN 0.286 nan 8.150 nan 0.000 0.493 72 V N 2.091 121.790 119.914 -0.358 0.000 2.347 72 V HA 0.355 4.474 4.120 -0.001 0.000 0.280 72 V C -0.766 175.121 176.094 -0.346 0.000 1.021 72 V CA -0.046 62.135 62.300 -0.198 0.000 0.847 72 V CB 0.247 32.018 31.823 -0.087 0.000 0.990 72 V HN 0.672 nan 8.190 nan 0.000 0.444 73 F N 3.191 123.181 119.950 0.066 0.000 2.377 73 F HA 0.484 5.011 4.527 -0.001 0.000 0.328 73 F C 0.881 176.698 175.800 0.029 0.000 1.094 73 F CA -0.667 57.365 58.000 0.054 0.000 1.093 73 F CB 1.077 40.100 39.000 0.039 0.000 1.214 73 F HN 0.277 nan 8.300 nan 0.000 0.518 74 K N 1.067 121.596 120.400 0.215 0.000 2.205 74 K HA 0.065 4.384 4.320 -0.001 0.000 0.279 74 K C 0.172 176.857 176.600 0.141 0.000 1.027 74 K CA -0.251 56.117 56.287 0.135 0.000 0.932 74 K CB 1.206 33.761 32.500 0.092 0.000 1.032 74 K HN 0.625 nan 8.250 nan 0.000 0.466 75 D N 1.335 121.781 120.400 0.076 0.000 2.219 75 D HA -0.113 4.526 4.640 -0.001 0.000 0.205 75 D C 1.394 177.709 176.300 0.026 0.000 0.970 75 D CA 1.283 55.303 54.000 0.033 0.000 0.851 75 D CB 0.393 41.204 40.800 0.019 0.000 0.943 75 D HN 0.403 nan 8.370 nan 0.000 0.488 76 S N -1.007 114.728 115.700 0.060 0.000 2.368 76 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 76 S C 1.493 176.144 174.600 0.086 0.000 1.030 76 S CA 0.733 58.968 58.200 0.058 0.000 0.999 76 S CB -0.505 62.735 63.200 0.067 0.000 0.844 76 S HN 0.445 nan 8.310 nan 0.000 0.459 77 F N 1.962 121.894 119.950 -0.029 0.000 2.102 77 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 77 F C 1.680 177.415 175.800 -0.109 0.000 1.105 77 F CA 1.099 59.075 58.000 -0.040 0.000 1.239 77 F CB -0.499 38.499 39.000 -0.004 0.000 0.991 77 F HN 0.124 nan 8.300 nan 0.000 0.474 78 L N 1.276 122.343 121.223 -0.259 0.000 2.093 78 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 78 L C 2.679 179.366 176.870 -0.306 0.000 1.085 78 L CA 2.070 56.625 54.840 -0.474 0.000 0.755 78 L CB -1.299 40.529 42.059 -0.386 0.000 0.904 78 L HN 0.308 nan 8.230 nan 0.000 0.435 79 R N -0.354 120.045 120.500 -0.169 0.000 2.092 79 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 79 R C 2.036 178.261 176.300 -0.125 0.000 1.119 79 R CA 1.332 57.362 56.100 -0.117 0.000 0.970 79 R CB -0.458 29.806 30.300 -0.060 0.000 0.864 79 R HN 0.192 nan 8.270 nan 0.000 0.440 80 K N 0.188 120.509 120.400 -0.132 0.000 2.147 80 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 80 K C 1.827 178.328 176.600 -0.164 0.000 1.049 80 K CA 1.013 57.233 56.287 -0.112 0.000 0.936 80 K CB -0.016 32.444 32.500 -0.067 0.000 0.722 80 K HN 0.146 nan 8.250 nan 0.000 0.446 81 I N 0.346 120.744 120.570 -0.287 0.000 2.676 81 I HA -0.021 4.148 4.170 -0.001 0.000 0.259 81 I C 1.467 177.481 176.117 -0.172 0.000 1.194 81 I CA 0.957 62.089 61.300 -0.280 0.000 1.473 81 I CB -1.581 36.148 38.000 -0.451 0.000 1.096 81 I HN 0.362 nan 8.210 nan 0.000 0.443 82 G N 0.872 109.581 108.800 -0.153 0.000 2.598 82 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 82 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 82 G C 0.236 175.087 174.900 -0.083 0.000 1.302 82 G CA 0.070 45.111 45.100 -0.099 0.000 0.903 82 G HN 0.232 nan 8.290 nan 0.000 0.575 83 D N 1.831 122.195 120.400 -0.060 0.000 3.038 83 D HA 0.173 4.812 4.640 -0.001 0.000 0.243 83 D C 0.990 177.253 176.300 -0.061 0.000 1.245 83 D CA -0.091 53.881 54.000 -0.046 0.000 0.871 83 D CB -0.614 40.163 40.800 -0.038 0.000 1.089 83 D HN 0.336 nan 8.370 nan 0.000 0.464 84 N N 0.368 119.024 118.700 -0.073 0.000 2.282 84 N HA 0.028 4.767 4.740 -0.001 0.000 0.240 84 N C -0.531 174.897 175.510 -0.135 0.000 1.182 84 N CA -0.251 52.728 53.050 -0.118 0.000 0.874 84 N CB 0.833 39.246 38.487 -0.122 0.000 1.126 84 N HN 0.172 nan 8.380 nan 0.000 0.516 85 F N 2.560 122.357 119.950 -0.255 0.000 2.508 85 F HA 0.383 4.910 4.527 -0.001 0.000 0.325 85 F C -0.595 175.055 175.800 -0.250 0.000 1.090 85 F CA -0.624 57.201 58.000 -0.292 0.000 0.945 85 F CB 1.317 40.140 39.000 -0.295 0.000 1.156 85 F HN -0.057 nan 8.300 nan 0.000 0.463 86 Q N 2.746 121.893 119.800 -1.089 0.000 2.462 86 Q HA 0.537 4.876 4.340 -0.001 0.000 0.285 86 Q C -1.726 173.713 176.000 -0.934 0.000 1.035 86 Q CA -1.051 54.302 55.803 -0.750 0.000 0.799 86 Q CB 2.096 30.619 28.738 -0.357 0.000 1.452 86 Q HN 0.677 nan 8.270 nan 0.000 0.404 87 T N -1.115 113.167 114.554 -0.454 0.000 2.928 87 T HA 0.752 5.101 4.350 -0.001 0.000 0.284 87 T C 0.353 174.971 174.700 -0.137 0.000 1.008 87 T CA -0.189 61.770 62.100 -0.234 0.000 1.057 87 T CB 1.437 70.345 68.868 0.066 0.000 1.018 87 T HN 0.946 nan 8.240 nan 0.000 0.493 88 V N -1.663 118.168 119.914 -0.139 0.000 3.181 88 V HA 0.726 4.845 4.120 -0.001 0.000 0.308 88 V C -1.625 174.349 176.094 -0.200 0.000 1.214 88 V CA -1.173 60.973 62.300 -0.257 0.000 1.053 88 V CB 2.062 33.594 31.823 -0.484 0.000 1.069 88 V HN 0.914 nan 8.190 nan 0.000 0.441 89 D N 0.388 120.655 120.400 -0.223 0.000 2.454 89 D HA 0.435 5.074 4.640 -0.001 0.000 0.225 89 D C 0.171 176.403 176.300 -0.115 0.000 1.081 89 D CA -0.575 53.407 54.000 -0.029 0.000 0.864 89 D CB 0.797 41.529 40.800 -0.114 0.000 1.040 89 D HN 0.444 nan 8.370 nan 0.000 0.517 90 F N 1.239 121.265 119.950 0.126 0.000 2.771 90 F HA -0.029 4.498 4.527 -0.001 0.000 0.299 90 F C 2.554 178.382 175.800 0.046 0.000 1.177 90 F CA 0.790 58.823 58.000 0.056 0.000 1.450 90 F CB -0.203 38.827 39.000 0.050 0.000 1.114 90 F HN 0.397 nan 8.300 nan 0.000 0.587 91 T N -3.738 110.932 114.554 0.192 0.000 3.100 91 T HA -0.038 4.312 4.350 -0.001 0.000 0.253 91 T C 0.521 175.262 174.700 0.068 0.000 1.118 91 T CA -0.024 62.151 62.100 0.126 0.000 1.058 91 T CB -0.260 68.679 68.868 0.119 0.000 0.953 91 T HN -0.002 nan 8.240 nan 0.000 0.515 92 D N 1.817 122.240 120.400 0.037 0.000 2.274 92 D HA 0.250 4.889 4.640 -0.001 0.000 0.239 92 D C 1.425 177.722 176.300 -0.005 0.000 1.104 92 D CA 0.047 54.045 54.000 -0.003 0.000 0.840 92 D CB 1.889 42.662 40.800 -0.045 0.000 1.100 92 D HN 0.238 nan 8.370 nan 0.000 0.477 93 S N 4.659 120.358 115.700 -0.002 0.000 2.400 93 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 93 S C 1.419 176.007 174.600 -0.020 0.000 1.025 93 S CA 0.619 58.816 58.200 -0.004 0.000 0.993 93 S CB 0.015 63.213 63.200 -0.004 0.000 0.808 93 S HN 0.432 nan 8.310 nan 0.000 0.478 94 R N 1.009 121.489 120.500 -0.033 0.000 2.307 94 R HA 0.172 4.511 4.340 -0.001 0.000 0.199 94 R C 2.079 178.341 176.300 -0.063 0.000 1.000 94 R CA 0.919 56.993 56.100 -0.044 0.000 1.023 94 R CB -2.047 28.226 30.300 -0.046 0.000 0.908 94 R HN 0.498 nan 8.270 nan 0.000 0.473 95 T N 1.422 115.932 114.554 -0.073 0.000 2.674 95 T HA -0.126 4.223 4.350 -0.001 0.000 0.265 95 T C 2.051 176.678 174.700 -0.121 0.000 1.039 95 T CA 2.011 64.038 62.100 -0.121 0.000 1.150 95 T CB -0.284 68.497 68.868 -0.145 0.000 0.864 95 T HN 0.261 nan 8.240 nan 0.000 0.427 96 V N 1.191 121.065 119.914 -0.066 0.000 2.407 96 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 96 V C 1.940 177.993 176.094 -0.067 0.000 1.055 96 V CA 1.944 64.206 62.300 -0.062 0.000 1.049 96 V CB -0.800 31.011 31.823 -0.020 0.000 0.662 96 V HN 0.251 nan 8.190 nan 0.000 0.455 97 D N 1.618 121.986 120.400 -0.054 0.000 2.117 97 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 97 D C 2.320 178.588 176.300 -0.054 0.000 0.987 97 D CA 2.090 56.062 54.000 -0.046 0.000 0.829 97 D CB -0.429 40.349 40.800 -0.038 0.000 0.961 97 D HN 0.627 nan 8.370 nan 0.000 0.460 98 A N 0.590 123.369 122.820 -0.069 0.000 1.930 98 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 98 A C 2.379 179.921 177.584 -0.070 0.000 1.175 98 A CA 0.718 52.716 52.037 -0.064 0.000 0.627 98 A CB -0.610 18.348 19.000 -0.070 0.000 0.815 98 A HN 0.171 nan 8.150 nan 0.000 0.443 99 I N 0.075 120.566 120.570 -0.131 0.000 2.202 99 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 99 I C 2.129 178.214 176.117 -0.054 0.000 1.091 99 I CA 1.117 62.334 61.300 -0.138 0.000 1.368 99 I CB -0.487 37.317 38.000 -0.326 0.000 1.058 99 I HN 0.267 nan 8.210 nan 0.000 0.410 100 N N 1.025 119.694 118.700 -0.053 0.000 2.104 100 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 100 N C 1.833 177.334 175.510 -0.016 0.000 1.024 100 N CA 1.301 54.336 53.050 -0.026 0.000 0.853 100 N CB -0.298 38.173 38.487 -0.027 0.000 1.008 100 N HN 0.217 nan 8.380 nan 0.000 0.424 101 K N 1.043 121.431 120.400 -0.021 0.000 2.097 101 K HA 0.110 4.429 4.320 -0.001 0.000 0.205 101 K C 2.000 178.601 176.600 0.001 0.000 1.050 101 K CA 0.950 57.228 56.287 -0.015 0.000 0.938 101 K CB -0.359 32.129 32.500 -0.021 0.000 0.718 101 K HN -0.040 nan 8.250 nan 0.000 0.442 102 S N -0.276 115.430 115.700 0.010 0.000 2.359 102 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 102 S C 1.889 176.523 174.600 0.057 0.000 1.035 102 S CA 1.549 59.769 58.200 0.034 0.000 1.018 102 S CB -0.360 62.867 63.200 0.046 0.000 0.876 102 S HN 0.139 nan 8.310 nan 0.000 0.448 103 V N 1.974 121.914 119.914 0.044 0.000 2.427 103 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 103 V C 2.247 178.386 176.094 0.075 0.000 1.051 103 V CA 1.923 64.263 62.300 0.067 0.000 1.048 103 V CB -0.741 31.107 31.823 0.042 0.000 0.666 103 V HN 0.458 nan 8.190 nan 0.000 0.456 104 D N 0.497 120.913 120.400 0.027 0.000 2.092 104 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 104 D C 1.951 178.236 176.300 -0.026 0.000 0.994 104 D CA 1.814 55.809 54.000 -0.007 0.000 0.828 104 D CB -0.185 40.602 40.800 -0.022 0.000 0.963 104 D HN 0.426 nan 8.370 nan 0.000 0.450 105 I N -0.620 119.944 120.570 -0.009 0.000 2.252 105 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 105 I C 2.127 178.205 176.117 -0.065 0.000 1.102 105 I CA 0.580 61.853 61.300 -0.045 0.000 1.385 105 I CB -0.339 37.646 38.000 -0.024 0.000 1.064 105 I HN 0.029 nan 8.210 nan 0.000 0.414 106 F N 1.874 121.749 119.950 -0.125 0.000 2.161 106 F HA -0.247 4.279 4.527 -0.001 0.000 0.300 106 F C 2.497 178.158 175.800 -0.231 0.000 1.089 106 F CA 1.857 59.767 58.000 -0.150 0.000 1.282 106 F CB -0.153 38.798 39.000 -0.081 0.000 1.010 106 F HN 0.085 nan 8.300 nan 0.000 0.485 107 T N -2.707 111.820 114.554 -0.046 0.000 3.235 107 T HA 0.105 4.454 4.350 -0.001 0.000 0.251 107 T C 0.309 174.840 174.700 -0.282 0.000 1.060 107 T CA 0.179 62.233 62.100 -0.078 0.000 0.949 107 T CB -0.272 68.678 68.868 0.136 0.000 1.020 107 T HN 0.308 nan 8.240 nan 0.000 0.564 108 E N 0.637 120.579 120.200 -0.431 0.000 2.440 108 E HA -0.253 4.096 4.350 -0.001 0.000 0.246 108 E C 1.152 177.630 176.600 -0.203 0.000 1.165 108 E CA 0.916 57.090 56.400 -0.377 0.000 0.726 108 E CB -2.191 27.173 29.700 -0.559 0.000 1.271 108 E HN 1.100 nan 8.360 nan 0.000 0.397 109 G N -0.346 108.362 108.800 -0.153 0.000 2.179 109 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.260 109 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.260 109 G C 0.915 175.725 174.900 -0.149 0.000 0.977 109 G CA 0.647 45.673 45.100 -0.123 0.000 0.641 109 G HN 0.247 nan 8.290 nan 0.000 0.533 110 K N -0.286 120.013 120.400 -0.168 0.000 2.361 110 K HA 0.294 4.614 4.320 -0.001 0.000 0.196 110 K C 0.897 177.405 176.600 -0.152 0.000 1.039 110 K CA 0.423 56.520 56.287 -0.316 0.000 1.001 110 K CB 0.595 32.815 32.500 -0.467 0.000 0.795 110 K HN 0.448 nan 8.250 nan 0.000 0.495 111 I N 2.156 122.701 120.570 -0.043 0.000 2.405 111 I HA 0.218 4.388 4.170 -0.001 0.000 0.280 111 I C -0.868 175.243 176.117 -0.010 0.000 1.027 111 I CA -0.786 60.514 61.300 0.000 0.000 1.161 111 I CB 0.494 38.520 38.000 0.043 0.000 1.300 111 I HN -0.019 nan 8.210 nan 0.000 0.463 112 N N 7.968 126.656 118.700 -0.020 0.000 2.697 112 N HA 0.465 5.205 4.740 -0.001 0.000 0.271 112 N C -2.960 172.539 175.510 -0.019 0.000 1.149 112 N CA -0.661 52.376 53.050 -0.021 0.000 0.939 112 N CB 2.046 40.512 38.487 -0.034 0.000 1.534 112 N HN 0.269 nan 8.380 nan 0.000 0.556 113 P HA 0.275 nan 4.420 nan 0.000 0.290 113 P C 0.612 177.908 177.300 -0.006 0.000 1.275 113 P CA -0.715 62.378 63.100 -0.012 0.000 0.841 113 P CB 1.688 33.379 31.700 -0.014 0.000 1.042 114 L N 2.738 123.960 121.223 -0.000 0.000 2.027 114 L HA 0.026 4.365 4.340 -0.001 0.000 0.206 114 L C 0.679 177.551 176.870 0.004 0.000 1.074 114 L CA 1.690 56.535 54.840 0.008 0.000 0.745 114 L CB -0.730 41.340 42.059 0.019 0.000 0.898 114 L HN 0.330 nan 8.230 nan 0.000 0.433 115 L N 1.356 122.577 121.223 -0.003 0.000 2.259 115 L HA 0.275 4.614 4.340 -0.001 0.000 0.288 115 L C 0.028 176.892 176.870 -0.010 0.000 1.051 115 L CA -0.353 54.483 54.840 -0.005 0.000 0.824 115 L CB 0.746 42.799 42.059 -0.010 0.000 1.206 115 L HN 0.213 nan 8.230 nan 0.000 0.429 116 D N 0.035 120.429 120.400 -0.010 0.000 2.398 116 D HA 0.079 4.718 4.640 -0.001 0.000 0.210 116 D C 0.048 176.341 176.300 -0.011 0.000 1.094 116 D CA -0.130 53.863 54.000 -0.011 0.000 0.839 116 D CB 0.388 41.180 40.800 -0.013 0.000 0.963 116 D HN 0.409 nan 8.370 nan 0.000 0.506 117 E N 1.356 121.550 120.200 -0.010 0.000 2.227 117 E HA 0.470 4.819 4.350 -0.001 0.000 0.268 117 E C -2.427 174.169 176.600 -0.006 0.000 0.907 117 E CA -2.154 54.240 56.400 -0.009 0.000 0.786 117 E CB 1.463 31.157 29.700 -0.011 0.000 1.191 117 E HN -0.056 nan 8.360 nan 0.000 0.411 118 P HA 0.004 nan 4.420 nan 0.000 0.267 118 P C -0.641 176.662 177.300 0.005 0.000 1.200 118 P CA 0.049 63.152 63.100 0.004 0.000 0.772 118 P CB 0.564 32.267 31.700 0.006 0.000 0.855 119 L N 1.205 122.440 121.223 0.019 0.000 2.371 119 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 119 L C 1.279 178.152 176.870 0.005 0.000 1.124 119 L CA -0.439 54.406 54.840 0.009 0.000 0.816 119 L CB 0.610 42.702 42.059 0.055 0.000 1.129 119 L HN 0.443 nan 8.230 nan 0.000 0.448 120 S N 4.122 119.799 115.700 -0.040 0.000 2.525 120 S HA 0.096 4.565 4.470 -0.001 0.000 0.285 120 S C -1.198 173.395 174.600 -0.011 0.000 1.283 120 S CA -1.125 57.055 58.200 -0.032 0.000 1.072 120 S CB 0.608 63.773 63.200 -0.059 0.000 0.867 120 S HN 0.438 nan 8.310 nan 0.000 0.492 121 P HA -0.016 nan 4.420 nan 0.000 0.223 121 P C 0.713 178.061 177.300 0.080 0.000 1.144 121 P CA 1.696 64.854 63.100 0.097 0.000 0.783 121 P CB -0.440 31.307 31.700 0.078 0.000 0.771 122 D N -1.250 119.157 120.400 0.011 0.000 2.339 122 D HA 0.057 4.697 4.640 -0.001 0.000 0.217 122 D C 0.614 176.870 176.300 -0.074 0.000 1.050 122 D CA 0.041 54.036 54.000 -0.008 0.000 0.856 122 D CB -0.833 39.959 40.800 -0.012 0.000 0.922 122 D HN 0.098 nan 8.370 nan 0.000 0.518 123 T N 0.303 114.734 114.554 -0.205 0.000 2.933 123 T HA 0.196 4.545 4.350 -0.001 0.000 0.306 123 T C 1.252 175.761 174.700 -0.318 0.000 1.045 123 T CA 0.497 62.334 62.100 -0.438 0.000 1.143 123 T CB 1.579 69.830 68.868 -1.029 0.000 1.003 123 T HN 0.181 nan 8.240 nan 0.000 0.540 124 S N 1.347 116.955 115.700 -0.154 0.000 2.527 124 S HA 0.305 4.774 4.470 -0.001 0.000 0.227 124 S C 0.091 174.842 174.600 0.252 0.000 1.059 124 S CA -0.261 57.987 58.200 0.082 0.000 0.919 124 S CB 0.183 63.415 63.200 0.052 0.000 0.805 124 S HN 0.540 nan 8.310 nan 0.000 0.500 125 L N 1.551 122.844 121.223 0.116 0.000 2.482 125 L HA 0.640 4.979 4.340 -0.001 0.000 0.263 125 L C -2.096 174.848 176.870 0.123 0.000 0.957 125 L CA -0.721 54.265 54.840 0.243 0.000 0.836 125 L CB 2.027 44.242 42.059 0.259 0.000 1.324 125 L HN 0.105 nan 8.230 nan 0.000 0.406 126 L N 4.889 126.276 121.223 0.274 0.000 2.349 126 L HA 0.928 5.267 4.340 -0.001 0.000 0.278 126 L C -0.919 176.122 176.870 0.286 0.000 0.996 126 L CA -0.223 54.760 54.840 0.238 0.000 0.825 126 L CB 1.507 43.746 42.059 0.299 0.000 1.243 126 L HN 0.656 nan 8.230 nan 0.000 0.412 127 A N 6.711 129.645 122.820 0.190 0.000 2.303 127 A HA 0.820 5.139 4.320 -0.001 0.000 0.320 127 A C -0.686 176.984 177.584 0.145 0.000 1.192 127 A CA -0.505 51.627 52.037 0.158 0.000 0.821 127 A CB 0.649 19.725 19.000 0.126 0.000 1.188 127 A HN 0.928 nan 8.150 nan 0.000 0.492 128 I N -0.086 120.561 120.570 0.128 0.000 2.828 128 I HA 0.880 5.049 4.170 -0.001 0.000 0.302 128 I C -0.446 175.698 176.117 0.044 0.000 1.101 128 I CA -0.582 60.783 61.300 0.109 0.000 1.031 128 I CB 2.439 40.531 38.000 0.154 0.000 1.231 128 I HN 0.521 nan 8.210 nan 0.000 0.427 129 S N 3.958 119.686 115.700 0.045 0.000 2.548 129 S HA 0.950 5.419 4.470 -0.001 0.000 0.286 129 S C -0.931 173.669 174.600 0.000 0.000 1.098 129 S CA -0.095 58.108 58.200 0.006 0.000 0.930 129 S CB 1.853 65.086 63.200 0.055 0.000 1.070 129 S HN 1.347 nan 8.310 nan 0.000 0.480 130 A N 2.034 124.801 122.820 -0.090 0.000 2.515 130 A HA 0.858 5.178 4.320 -0.001 0.000 0.298 130 A C -0.602 177.008 177.584 0.044 0.000 1.059 130 A CA -0.420 51.603 52.037 -0.023 0.000 0.698 130 A CB 1.515 20.472 19.000 -0.073 0.000 1.289 130 A HN 1.963 nan 8.150 nan 0.000 0.404 131 V N -0.943 119.090 119.914 0.199 0.000 3.007 131 V HA 0.911 5.030 4.120 -0.001 0.000 0.311 131 V C -1.202 175.034 176.094 0.237 0.000 1.120 131 V CA -0.838 61.553 62.300 0.151 0.000 0.980 131 V CB 1.503 33.346 31.823 0.035 0.000 1.033 131 V HN 1.402 nan 8.190 nan 0.000 0.429 132 Y N 3.472 123.726 120.300 -0.076 0.000 2.479 132 Y HA 0.797 5.346 4.550 -0.001 0.000 0.338 132 Y C -1.914 173.992 175.900 0.010 0.000 1.055 132 Y CA -1.407 56.664 58.100 -0.047 0.000 1.023 132 Y CB 2.308 40.628 38.460 -0.234 0.000 1.287 132 Y HN 0.942 nan 8.280 nan 0.000 0.447 133 F N 6.349 125.788 119.950 -0.851 0.000 2.574 133 F HA 0.664 5.191 4.527 -0.001 0.000 0.313 133 F C -1.763 173.587 175.800 -0.750 0.000 1.130 133 F CA -0.613 57.080 58.000 -0.511 0.000 0.936 133 F CB 1.489 40.405 39.000 -0.140 0.000 1.219 133 F HN 0.494 nan 8.300 nan 0.000 0.445 134 K N 4.938 124.608 120.400 -1.216 0.000 2.565 134 K HA 0.851 5.170 4.320 -0.001 0.000 0.251 134 K C -2.182 173.781 176.600 -1.062 0.000 0.956 134 K CA -0.612 55.077 56.287 -0.996 0.000 0.809 134 K CB 1.830 34.017 32.500 -0.522 0.000 1.267 134 K HN 0.888 nan 8.250 nan 0.000 0.438 135 A N 3.625 125.856 122.820 -0.983 0.000 2.547 135 A HA 0.467 4.786 4.320 -0.001 0.000 0.297 135 A C -1.460 175.948 177.584 -0.293 0.000 1.056 135 A CA -0.914 50.742 52.037 -0.635 0.000 0.688 135 A CB 1.335 19.923 19.000 -0.687 0.000 1.282 135 A HN 0.671 nan 8.150 nan 0.000 0.400 136 K N 0.890 121.243 120.400 -0.078 0.000 2.295 136 K HA 0.221 4.541 4.320 -0.001 0.000 0.270 136 K C -0.828 175.900 176.600 0.214 0.000 1.011 136 K CA 0.074 56.410 56.287 0.082 0.000 0.953 136 K CB 0.610 33.179 32.500 0.115 0.000 0.956 136 K HN 0.668 nan 8.250 nan 0.000 0.477 137 W N 2.612 124.118 121.300 0.344 0.000 2.170 137 W HA -0.047 4.612 4.660 -0.001 0.000 0.342 137 W C 1.493 178.100 176.519 0.147 0.000 1.294 137 W CA -0.504 56.984 57.345 0.240 0.000 1.246 137 W CB 0.058 29.610 29.460 0.153 0.000 1.156 137 W HN 0.543 nan 8.180 nan 0.000 0.572 138 L N 2.484 123.935 121.223 0.380 0.000 2.046 138 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 138 L C 0.986 177.951 176.870 0.158 0.000 1.077 138 L CA 1.825 56.795 54.840 0.216 0.000 0.747 138 L CB -0.290 41.865 42.059 0.161 0.000 0.896 138 L HN 0.288 nan 8.230 nan 0.000 0.432 139 M N 1.276 120.961 119.600 0.142 0.000 2.006 139 M HA 0.370 4.850 4.480 -0.001 0.000 0.314 139 M C -2.365 173.921 176.300 -0.023 0.000 0.926 139 M CA -1.958 53.358 55.300 0.026 0.000 0.906 139 M CB 0.976 33.527 32.600 -0.082 0.000 1.422 139 M HN -0.123 nan 8.290 nan 0.000 0.397 140 P HA 0.190 nan 4.420 nan 0.000 0.269 140 P C -0.615 176.646 177.300 -0.066 0.000 1.215 140 P CA -0.000 63.193 63.100 0.155 0.000 0.780 140 P CB 0.353 32.194 31.700 0.236 0.000 0.898 141 F N 0.006 119.961 119.950 0.008 0.000 2.418 141 F HA 0.148 4.674 4.527 -0.001 0.000 0.341 141 F C 1.431 177.264 175.800 0.055 0.000 1.120 141 F CA 0.099 58.100 58.000 0.001 0.000 1.232 141 F CB 0.173 39.141 39.000 -0.053 0.000 1.175 141 F HN 0.242 nan 8.300 nan 0.000 0.569 142 E N 2.473 122.816 120.200 0.238 0.000 2.180 142 E HA 0.089 4.438 4.350 -0.001 0.000 0.283 142 E C 0.640 177.300 176.600 0.100 0.000 1.061 142 E CA -0.292 56.160 56.400 0.087 0.000 0.861 142 E CB 0.855 30.479 29.700 -0.127 0.000 1.056 142 E HN 0.536 nan 8.360 nan 0.000 0.407 143 K N 2.556 122.997 120.400 0.069 0.000 2.152 143 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 143 K C 1.142 177.777 176.600 0.059 0.000 1.048 143 K CA 1.310 57.640 56.287 0.071 0.000 0.933 143 K CB 0.078 32.607 32.500 0.049 0.000 0.721 143 K HN 0.409 nan 8.250 nan 0.000 0.447 144 E N -0.058 120.122 120.200 -0.034 0.000 2.171 144 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 144 E C 1.274 177.920 176.600 0.078 0.000 0.997 144 E CA 1.179 57.534 56.400 -0.076 0.000 0.810 144 E CB -0.136 29.393 29.700 -0.285 0.000 0.738 144 E HN 0.218 nan 8.360 nan 0.000 0.467 145 F N 0.326 120.371 119.950 0.158 0.000 2.765 145 F HA 0.168 4.694 4.527 -0.001 0.000 0.302 145 F C 0.599 176.510 175.800 0.185 0.000 1.111 145 F CA -0.035 58.094 58.000 0.216 0.000 1.359 145 F CB -0.349 38.831 39.000 0.299 0.000 1.097 145 F HN -0.274 nan 8.300 nan 0.000 0.577 146 T N 1.323 116.047 114.554 0.283 0.000 2.884 146 T HA 0.450 4.799 4.350 -0.001 0.000 0.298 146 T C 0.297 175.103 174.700 0.177 0.000 0.998 146 T CA 0.036 62.241 62.100 0.174 0.000 1.124 146 T CB 0.825 69.749 68.868 0.093 0.000 0.931 146 T HN 0.269 nan 8.240 nan 0.000 0.531 147 S N 1.923 117.730 115.700 0.178 0.000 2.611 147 S HA 0.406 4.875 4.470 -0.001 0.000 0.268 147 S C -1.895 172.841 174.600 0.226 0.000 1.156 147 S CA -1.213 57.105 58.200 0.197 0.000 0.817 147 S CB 1.096 64.436 63.200 0.234 0.000 1.122 147 S HN 0.426 nan 8.310 nan 0.000 0.466 148 D N 1.147 121.658 120.400 0.186 0.000 2.417 148 D HA 0.416 5.055 4.640 -0.001 0.000 0.250 148 D C -0.988 175.476 176.300 0.273 0.000 1.166 148 D CA 0.961 55.067 54.000 0.176 0.000 0.881 148 D CB -0.040 40.819 40.800 0.099 0.000 1.164 148 D HN 0.501 nan 8.370 nan 0.000 0.467 149 Y N 1.050 121.367 120.300 0.028 0.000 2.553 149 Y HA 0.322 4.871 4.550 -0.001 0.000 0.347 149 Y C -2.069 173.834 175.900 0.004 0.000 1.019 149 Y CA -2.657 55.454 58.100 0.019 0.000 1.032 149 Y CB 2.659 41.140 38.460 0.035 0.000 1.284 149 Y HN 0.198 nan 8.280 nan 0.000 0.466 150 P HA 0.084 nan 4.420 nan 0.000 0.276 150 P C -1.181 176.122 177.300 0.006 0.000 1.235 150 P CA 0.210 63.275 63.100 -0.058 0.000 0.772 150 P CB 0.390 31.931 31.700 -0.265 0.000 0.871 151 F N 3.726 123.592 119.950 -0.139 0.000 2.426 151 F HA 0.388 4.914 4.527 -0.001 0.000 0.348 151 F C -0.604 175.105 175.800 -0.151 0.000 1.124 151 F CA -0.939 57.024 58.000 -0.063 0.000 1.008 151 F CB 0.792 39.778 39.000 -0.023 0.000 1.139 151 F HN 0.216 nan 8.300 nan 0.000 0.452 152 Y N 6.640 126.650 120.300 -0.484 0.000 2.616 152 Y HA 0.184 4.733 4.550 -0.001 0.000 0.350 152 Y C 1.323 177.091 175.900 -0.219 0.000 1.119 152 Y CA -0.313 57.629 58.100 -0.264 0.000 1.467 152 Y CB 0.415 38.728 38.460 -0.245 0.000 1.287 152 Y HN 0.572 nan 8.280 nan 0.000 0.504 153 V N -0.210 119.797 119.914 0.156 0.000 2.626 153 V HA -0.062 4.058 4.120 -0.001 0.000 0.252 153 V C 0.771 176.944 176.094 0.132 0.000 1.067 153 V CA 1.331 63.775 62.300 0.238 0.000 1.081 153 V CB -0.397 31.555 31.823 0.216 0.000 0.686 153 V HN 0.579 nan 8.190 nan 0.000 0.468 154 S N -1.997 113.768 115.700 0.109 0.000 2.661 154 S HA 0.658 5.127 4.470 -0.001 0.000 0.285 154 S C -2.365 172.306 174.600 0.117 0.000 1.138 154 S CA -1.017 57.234 58.200 0.084 0.000 0.855 154 S CB 1.355 64.593 63.200 0.063 0.000 1.136 154 S HN 0.052 nan 8.310 nan 0.000 0.484 155 P HA 0.006 nan 4.420 nan 0.000 0.221 155 P C 0.893 178.281 177.300 0.145 0.000 1.145 155 P CA 1.469 64.599 63.100 0.051 0.000 0.795 155 P CB -0.109 31.581 31.700 -0.016 0.000 0.775 156 T N -5.099 109.529 114.554 0.124 0.000 3.252 156 T HA 0.238 4.587 4.350 -0.001 0.000 0.286 156 T C -0.013 174.739 174.700 0.086 0.000 1.013 156 T CA -0.438 61.732 62.100 0.117 0.000 0.914 156 T CB -0.276 68.630 68.868 0.063 0.000 1.131 156 T HN -0.014 nan 8.240 nan 0.000 0.529 157 E N 1.578 121.833 120.200 0.090 0.000 2.220 157 E HA 0.515 4.864 4.350 -0.001 0.000 0.256 157 E C -0.966 175.619 176.600 -0.024 0.000 0.881 157 E CA -0.658 55.762 56.400 0.034 0.000 0.766 157 E CB 1.080 30.805 29.700 0.042 0.000 1.187 157 E HN 0.383 nan 8.360 nan 0.000 0.419 158 M N 3.559 123.093 119.600 -0.109 0.000 2.238 158 M HA 0.437 4.916 4.480 -0.001 0.000 0.350 158 M C -0.967 175.280 176.300 -0.088 0.000 1.138 158 M CA -0.959 54.202 55.300 -0.231 0.000 1.040 158 M CB 1.902 34.291 32.600 -0.351 0.000 1.639 158 M HN 0.218 nan 8.290 nan 0.000 0.451 159 V N 1.504 121.402 119.914 -0.027 0.000 2.656 159 V HA 0.222 4.342 4.120 -0.001 0.000 0.307 159 V C -0.721 175.399 176.094 0.043 0.000 1.051 159 V CA -0.931 61.383 62.300 0.024 0.000 0.893 159 V CB 2.216 34.074 31.823 0.058 0.000 0.999 159 V HN 0.829 nan 8.190 nan 0.000 0.426 160 D N 3.115 123.530 120.400 0.025 0.000 2.424 160 D HA 0.389 5.028 4.640 -0.001 0.000 0.244 160 D C -0.377 175.953 176.300 0.049 0.000 1.134 160 D CA 0.179 54.204 54.000 0.041 0.000 0.881 160 D CB 1.039 41.856 40.800 0.027 0.000 1.191 160 D HN 0.458 nan 8.370 nan 0.000 0.445 161 V N 0.800 120.764 119.914 0.083 0.000 2.876 161 V HA 0.515 4.634 4.120 -0.001 0.000 0.312 161 V C -0.110 176.022 176.094 0.064 0.000 1.085 161 V CA -1.128 61.203 62.300 0.050 0.000 0.945 161 V CB 1.883 33.733 31.823 0.045 0.000 1.017 161 V HN 0.508 nan 8.190 nan 0.000 0.428 162 S N 3.804 119.521 115.700 0.029 0.000 2.422 162 S HA 0.521 4.991 4.470 -0.001 0.000 0.283 162 S C -0.258 174.328 174.600 -0.024 0.000 1.163 162 S CA -0.163 58.053 58.200 0.026 0.000 1.054 162 S CB 0.210 63.421 63.200 0.018 0.000 0.967 162 S HN 0.753 nan 8.310 nan 0.000 0.499 163 M N 5.316 124.880 119.600 -0.060 0.000 2.180 163 M HA 0.452 4.931 4.480 -0.001 0.000 0.350 163 M C -0.649 175.542 176.300 -0.183 0.000 1.125 163 M CA -0.129 55.036 55.300 -0.226 0.000 1.031 163 M CB 0.562 32.760 32.600 -0.671 0.000 1.623 163 M HN 0.513 nan 8.290 nan 0.000 0.451 164 M N 2.532 121.979 119.600 -0.255 0.000 2.274 164 M HA 0.448 4.927 4.480 -0.001 0.000 0.344 164 M C -0.384 175.808 176.300 -0.180 0.000 1.161 164 M CA -0.127 55.001 55.300 -0.287 0.000 1.126 164 M CB 1.203 33.324 32.600 -0.798 0.000 1.522 164 M HN 0.636 nan 8.290 nan 0.000 0.461 165 S N 2.806 118.541 115.700 0.058 0.000 2.541 165 S HA 0.744 5.213 4.470 -0.001 0.000 0.280 165 S C -1.118 173.429 174.600 -0.087 0.000 1.112 165 S CA -0.892 57.250 58.200 -0.097 0.000 0.925 165 S CB 2.153 65.318 63.200 -0.059 0.000 1.067 165 S HN 0.786 nan 8.310 nan 0.000 0.479 166 M N 3.278 122.610 119.600 -0.447 0.000 2.267 166 M HA 0.534 5.014 4.480 -0.001 0.000 0.289 166 M C -2.298 173.681 176.300 -0.535 0.000 1.043 166 M CA -0.495 54.617 55.300 -0.313 0.000 0.928 166 M CB 1.276 33.745 32.600 -0.220 0.000 1.613 166 M HN 0.740 nan 8.290 nan 0.000 0.450 167 Y N 2.175 122.443 120.300 -0.054 0.000 2.377 167 Y HA 0.630 5.180 4.550 -0.001 0.000 0.339 167 Y C 1.121 177.024 175.900 0.004 0.000 1.011 167 Y CA 0.229 58.290 58.100 -0.065 0.000 1.093 167 Y CB 2.023 40.400 38.460 -0.139 0.000 1.201 167 Y HN 0.969 nan 8.280 nan 0.000 0.455 168 G N 0.898 109.795 108.800 0.162 0.000 2.179 168 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 168 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 168 G C -0.010 174.986 174.900 0.160 0.000 0.977 168 G CA -0.184 44.986 45.100 0.117 0.000 0.641 168 G HN 0.489 nan 8.290 nan 0.000 0.533 169 E N 0.037 120.322 120.200 0.141 0.000 2.280 169 E HA 0.662 5.011 4.350 -0.001 0.000 0.264 169 E C 0.435 177.023 176.600 -0.019 0.000 1.064 169 E CA 0.121 56.538 56.400 0.028 0.000 0.900 169 E CB 1.490 31.067 29.700 -0.206 0.000 1.123 169 E HN 0.741 nan 8.360 nan 0.000 0.418 170 A N 1.599 124.236 122.820 -0.304 0.000 2.305 170 A HA 0.656 4.975 4.320 -0.001 0.000 0.322 170 A C -1.071 176.105 177.584 -0.680 0.000 1.187 170 A CA -0.383 51.379 52.037 -0.460 0.000 0.825 170 A CB 0.128 18.734 19.000 -0.658 0.000 1.164 170 A HN 0.419 nan 8.150 nan 0.000 0.498 171 F N 0.683 120.550 119.950 -0.138 0.000 2.613 171 F HA 0.344 4.870 4.527 -0.001 0.000 0.310 171 F C 0.199 175.973 175.800 -0.043 0.000 1.085 171 F CA -0.955 56.997 58.000 -0.080 0.000 0.945 171 F CB 1.682 40.647 39.000 -0.058 0.000 1.298 171 F HN 0.472 nan 8.300 nan 0.000 0.455 172 N N 2.018 120.828 118.700 0.184 0.000 2.454 172 N HA 0.060 4.799 4.740 -0.001 0.000 0.260 172 N C -0.820 174.806 175.510 0.193 0.000 1.218 172 N CA 0.522 53.651 53.050 0.131 0.000 0.904 172 N CB 0.030 38.572 38.487 0.091 0.000 1.065 172 N HN 0.631 nan 8.380 nan 0.000 0.462 173 H N -0.186 118.903 119.070 0.032 0.000 3.079 173 H HA 0.596 5.151 4.556 -0.001 0.000 0.356 173 H C -1.945 173.379 175.328 -0.006 0.000 1.221 173 H CA -0.733 55.327 56.048 0.020 0.000 1.185 173 H CB 1.588 31.365 29.762 0.024 0.000 1.882 173 H HN 0.530 nan 8.280 nan 0.000 0.543 174 A N 2.408 124.834 122.820 -0.657 0.000 2.515 174 A HA 0.539 4.858 4.320 -0.001 0.000 0.298 174 A C -1.098 176.048 177.584 -0.731 0.000 1.059 174 A CA -0.597 51.131 52.037 -0.515 0.000 0.698 174 A CB 1.925 20.769 19.000 -0.259 0.000 1.289 174 A HN 0.492 nan 8.150 nan 0.000 0.404 175 S N 0.527 115.976 115.700 -0.418 0.000 2.422 175 S HA 0.535 5.004 4.470 -0.001 0.000 0.308 175 S C -0.433 173.904 174.600 -0.439 0.000 1.097 175 S CA -0.351 57.641 58.200 -0.347 0.000 1.099 175 S CB 0.794 63.907 63.200 -0.144 0.000 0.976 175 S HN 0.610 nan 8.310 nan 0.000 0.471 176 V N 5.368 124.847 119.914 -0.725 0.000 2.459 176 V HA 0.470 4.590 4.120 -0.001 0.000 0.295 176 V C -0.387 175.242 176.094 -0.775 0.000 1.029 176 V CA -0.919 60.842 62.300 -0.897 0.000 0.874 176 V CB 1.754 32.582 31.823 -1.659 0.000 0.985 176 V HN 0.614 nan 8.190 nan 0.000 0.438 177 K N 4.359 124.469 120.400 -0.483 0.000 2.265 177 K HA 0.684 5.003 4.320 -0.001 0.000 0.267 177 K C -0.695 175.701 176.600 -0.340 0.000 0.994 177 K CA -0.521 55.559 56.287 -0.344 0.000 0.860 177 K CB 2.219 34.589 32.500 -0.217 0.000 1.099 177 K HN 0.602 nan 8.250 nan 0.000 0.448 178 E N 0.687 120.657 120.200 -0.385 0.000 2.408 178 E HA 0.202 4.551 4.350 -0.001 0.000 0.275 178 E C 0.126 176.452 176.600 -0.455 0.000 0.935 178 E CA -0.669 55.406 56.400 -0.543 0.000 0.775 178 E CB 2.069 31.062 29.700 -1.178 0.000 1.277 178 E HN 0.294 nan 8.360 nan 0.000 0.455 179 S N 0.332 115.796 115.700 -0.394 0.000 2.442 179 S HA -0.095 4.374 4.470 -0.001 0.000 0.236 179 S C 1.247 175.803 174.600 -0.074 0.000 1.007 179 S CA 1.051 59.156 58.200 -0.157 0.000 0.965 179 S CB -0.230 62.959 63.200 -0.017 0.000 0.773 179 S HN 0.447 nan 8.310 nan 0.000 0.504 180 F N -0.088 119.910 119.950 0.080 0.000 2.641 180 F HA 0.636 5.163 4.527 -0.001 0.000 0.302 180 F C 0.713 176.551 175.800 0.063 0.000 1.098 180 F CA -0.193 57.848 58.000 0.070 0.000 1.318 180 F CB -0.234 38.817 39.000 0.086 0.000 1.035 180 F HN 0.065 nan 8.300 nan 0.000 0.551 181 G N 0.752 109.545 108.800 -0.012 0.000 2.435 181 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.603 181 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.603 181 G C -1.746 173.175 174.900 0.035 0.000 1.496 181 G CA -1.357 43.778 45.100 0.058 0.000 0.896 181 G HN 0.099 nan 8.290 nan 0.000 0.657 182 N N 0.001 118.707 118.700 0.010 0.000 2.498 182 N HA 0.874 5.614 4.740 -0.001 0.000 0.287 182 N C -0.185 175.366 175.510 0.068 0.000 1.097 182 N CA 0.037 53.043 53.050 -0.074 0.000 0.973 182 N CB 1.326 39.743 38.487 -0.118 0.000 1.153 182 N HN 0.756 nan 8.380 nan 0.000 0.472 183 F N -2.154 117.675 119.950 -0.203 0.000 2.779 183 F HA 0.660 5.186 4.527 -0.001 0.000 0.316 183 F C -0.553 175.136 175.800 -0.185 0.000 1.164 183 F CA -1.301 56.595 58.000 -0.172 0.000 0.924 183 F CB 0.687 39.571 39.000 -0.194 0.000 1.348 183 F HN 0.319 nan 8.300 nan 0.000 0.467 184 S N 1.212 116.958 115.700 0.076 0.000 2.568 184 S HA 0.854 5.323 4.470 -0.001 0.000 0.302 184 S C -1.236 173.420 174.600 0.093 0.000 1.082 184 S CA -0.663 57.507 58.200 -0.051 0.000 1.009 184 S CB 2.025 65.272 63.200 0.079 0.000 1.069 184 S HN 1.095 nan 8.310 nan 0.000 0.500 185 I N 1.813 122.337 120.570 -0.077 0.000 2.619 185 I HA 0.671 4.841 4.170 -0.001 0.000 0.292 185 I C -1.681 174.439 176.117 0.005 0.000 1.100 185 I CA -1.218 60.114 61.300 0.054 0.000 1.043 185 I CB 1.586 39.670 38.000 0.140 0.000 1.239 185 I HN 0.907 nan 8.210 nan 0.000 0.420 186 I N 6.050 126.673 120.570 0.088 0.000 2.828 186 I HA 0.430 4.600 4.170 -0.001 0.000 0.302 186 I C -1.279 174.883 176.117 0.076 0.000 1.101 186 I CA -0.465 60.892 61.300 0.094 0.000 1.031 186 I CB 2.248 40.283 38.000 0.059 0.000 1.231 186 I HN 0.646 nan 8.210 nan 0.000 0.427 187 E N 6.718 126.970 120.200 0.087 0.000 2.176 187 E HA 0.464 4.813 4.350 -0.001 0.000 0.267 187 E C -1.840 174.827 176.600 0.110 0.000 0.893 187 E CA -0.643 55.821 56.400 0.107 0.000 0.761 187 E CB 1.470 31.243 29.700 0.122 0.000 1.133 187 E HN 0.517 nan 8.360 nan 0.000 0.409 188 L N 7.073 128.341 121.223 0.074 0.000 2.283 188 L HA 0.454 4.793 4.340 -0.001 0.000 0.281 188 L C -2.172 174.776 176.870 0.130 0.000 1.033 188 L CA -2.135 52.740 54.840 0.059 0.000 0.848 188 L CB 1.059 43.039 42.059 -0.132 0.000 1.226 188 L HN 0.400 nan 8.230 nan 0.000 0.429 189 P HA 0.168 nan 4.420 nan 0.000 0.278 189 P C -1.218 176.157 177.300 0.125 0.000 1.238 189 P CA -0.164 63.014 63.100 0.130 0.000 0.794 189 P CB 0.682 32.472 31.700 0.150 0.000 0.955 190 Y N -0.219 120.264 120.300 0.304 0.000 2.403 190 Y HA 0.212 4.762 4.550 -0.001 0.000 0.323 190 Y C 0.925 176.918 175.900 0.155 0.000 1.226 190 Y CA -0.898 57.330 58.100 0.212 0.000 1.235 190 Y CB 0.506 39.055 38.460 0.149 0.000 1.248 190 Y HN 0.048 nan 8.280 nan 0.000 0.489 191 V N 2.594 122.682 119.914 0.288 0.000 2.557 191 V HA 0.313 4.432 4.120 -0.001 0.000 0.301 191 V C 0.800 176.987 176.094 0.155 0.000 1.026 191 V CA 1.489 63.892 62.300 0.172 0.000 1.137 191 V CB -0.294 31.598 31.823 0.116 0.000 0.917 191 V HN 1.095 nan 8.190 nan 0.000 0.484 192 G N 4.975 113.852 108.800 0.129 0.000 2.545 192 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.211 192 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.211 192 G C -0.276 174.704 174.900 0.132 0.000 1.167 192 G CA 0.113 45.281 45.100 0.113 0.000 1.151 192 G HN 1.034 nan 8.290 nan 0.000 0.581 193 D N 0.634 121.122 120.400 0.148 0.000 2.804 193 D HA 0.449 5.088 4.640 -0.001 0.000 0.308 193 D C 0.673 177.077 176.300 0.173 0.000 1.371 193 D CA 0.906 54.989 54.000 0.139 0.000 0.823 193 D CB -0.100 40.762 40.800 0.104 0.000 1.126 193 D HN 0.971 nan 8.370 nan 0.000 0.467 194 T N -2.506 112.204 114.554 0.260 0.000 2.916 194 T HA 0.809 5.158 4.350 -0.001 0.000 0.292 194 T C -0.190 174.768 174.700 0.430 0.000 1.064 194 T CA -0.700 61.591 62.100 0.318 0.000 1.011 194 T CB 2.141 71.237 68.868 0.380 0.000 1.152 194 T HN 0.230 nan 8.240 nan 0.000 0.510 195 S N 0.517 116.449 115.700 0.387 0.000 2.625 195 S HA 0.665 5.134 4.470 -0.001 0.000 0.271 195 S C -0.998 173.774 174.600 0.286 0.000 1.161 195 S CA -1.109 57.252 58.200 0.268 0.000 0.820 195 S CB 1.648 64.952 63.200 0.174 0.000 1.137 195 S HN 1.093 nan 8.310 nan 0.000 0.470 196 M N 2.515 122.224 119.600 0.181 0.000 2.205 196 M HA 0.612 5.091 4.480 -0.001 0.000 0.344 196 M C -1.860 174.569 176.300 0.215 0.000 1.085 196 M CA -0.636 54.821 55.300 0.261 0.000 1.001 196 M CB 1.164 33.989 32.600 0.376 0.000 1.626 196 M HN 0.631 nan 8.290 nan 0.000 0.442 197 V N 6.003 126.062 119.914 0.241 0.000 2.398 197 V HA 0.483 4.602 4.120 -0.001 0.000 0.286 197 V C -0.531 175.708 176.094 0.241 0.000 1.026 197 V CA -0.671 61.781 62.300 0.253 0.000 0.868 197 V CB 1.641 33.692 31.823 0.381 0.000 0.982 197 V HN 0.681 nan 8.190 nan 0.000 0.443 198 V N 6.455 126.479 119.914 0.183 0.000 2.459 198 V HA 0.529 4.648 4.120 -0.001 0.000 0.295 198 V C -0.227 175.961 176.094 0.156 0.000 1.029 198 V CA -0.507 61.886 62.300 0.155 0.000 0.874 198 V CB 1.893 33.780 31.823 0.108 0.000 0.985 198 V HN 0.673 nan 8.190 nan 0.000 0.438 199 I N 5.628 126.283 120.570 0.141 0.000 2.355 199 I HA 0.444 4.613 4.170 -0.001 0.000 0.288 199 I C -0.870 175.279 176.117 0.054 0.000 0.999 199 I CA -0.485 60.878 61.300 0.105 0.000 1.163 199 I CB 1.621 39.640 38.000 0.031 0.000 1.316 199 I HN 0.419 nan 8.210 nan 0.000 0.454 200 L N 9.942 131.223 121.223 0.097 0.000 2.372 200 L HA 0.654 4.993 4.340 -0.001 0.000 0.273 200 L C -2.616 174.309 176.870 0.092 0.000 0.989 200 L CA -1.779 53.106 54.840 0.075 0.000 0.841 200 L CB 1.425 43.534 42.059 0.082 0.000 1.225 200 L HN 0.217 nan 8.230 nan 0.000 0.414 201 P HA 0.151 nan 4.420 nan 0.000 0.269 201 P C -0.370 176.961 177.300 0.052 0.000 1.209 201 P CA -0.002 63.139 63.100 0.069 0.000 0.776 201 P CB 0.700 32.411 31.700 0.018 0.000 0.876 202 D N -0.030 120.403 120.400 0.055 0.000 2.219 202 D HA -0.068 4.571 4.640 -0.001 0.000 0.205 202 D C 0.380 176.670 176.300 -0.016 0.000 0.970 202 D CA 1.306 55.313 54.000 0.012 0.000 0.851 202 D CB -0.242 40.555 40.800 -0.005 0.000 0.943 202 D HN 0.410 nan 8.370 nan 0.000 0.488 203 N N 0.671 119.363 118.700 -0.013 0.000 2.479 203 N HA 0.133 4.873 4.740 -0.001 0.000 0.285 203 N C 0.974 176.451 175.510 -0.056 0.000 1.075 203 N CA -0.299 52.729 53.050 -0.036 0.000 0.967 203 N CB 2.092 40.566 38.487 -0.023 0.000 1.137 203 N HN -0.059 nan 8.380 nan 0.000 0.472 204 I N 1.334 121.847 120.570 -0.095 0.000 2.530 204 I HA -0.200 3.969 4.170 -0.001 0.000 0.257 204 I C 0.150 176.210 176.117 -0.094 0.000 1.179 204 I CA 1.482 62.698 61.300 -0.140 0.000 1.440 204 I CB 0.120 37.978 38.000 -0.237 0.000 1.087 204 I HN 0.577 nan 8.210 nan 0.000 0.440 205 D N -0.500 119.867 120.400 -0.056 0.000 2.938 205 D HA 0.136 4.775 4.640 -0.001 0.000 0.369 205 D C 0.745 177.039 176.300 -0.010 0.000 1.301 205 D CA -0.227 53.756 54.000 -0.028 0.000 0.805 205 D CB 0.069 40.860 40.800 -0.015 0.000 1.161 205 D HN 0.186 nan 8.370 nan 0.000 0.474 206 G N 0.254 109.048 108.800 -0.010 0.000 3.284 206 G HA2 0.063 4.023 3.960 -0.001 0.000 0.236 206 G HA3 0.063 4.023 3.960 -0.001 0.000 0.236 206 G C 1.034 175.940 174.900 0.011 0.000 1.158 206 G CA -0.167 44.937 45.100 0.008 0.000 0.774 206 G HN 0.302 nan 8.290 nan 0.000 0.545 207 L N 0.431 121.654 121.223 0.000 0.000 2.109 207 L HA 0.169 4.508 4.340 -0.001 0.000 0.207 207 L C 2.492 179.355 176.870 -0.011 0.000 1.086 207 L CA 1.962 56.794 54.840 -0.013 0.000 0.760 207 L CB -0.200 41.855 42.059 -0.007 0.000 0.910 207 L HN 0.376 nan 8.230 nan 0.000 0.437 208 E N -0.710 119.491 120.200 0.001 0.000 2.085 208 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 208 E C 2.065 178.663 176.600 -0.004 0.000 0.994 208 E CA 1.605 58.004 56.400 -0.003 0.000 0.801 208 E CB -0.097 29.606 29.700 0.005 0.000 0.743 208 E HN 0.690 nan 8.360 nan 0.000 0.453 209 S N -0.117 115.598 115.700 0.025 0.000 2.428 209 S HA -0.088 4.381 4.470 -0.001 0.000 0.230 209 S C 1.961 176.583 174.600 0.036 0.000 1.014 209 S CA 0.757 58.985 58.200 0.047 0.000 0.957 209 S CB -0.322 62.948 63.200 0.115 0.000 0.784 209 S HN 0.290 nan 8.310 nan 0.000 0.499 210 I N 1.957 122.555 120.570 0.046 0.000 2.277 210 I HA -0.084 4.085 4.170 -0.001 0.000 0.243 210 I C 2.862 178.919 176.117 -0.101 0.000 1.094 210 I CA 1.415 62.717 61.300 0.003 0.000 1.393 210 I CB -0.381 37.535 38.000 -0.140 0.000 1.078 210 I HN 0.364 nan 8.210 nan 0.000 0.417 211 E N 0.839 120.993 120.200 -0.078 0.000 2.086 211 E HA -0.299 4.051 4.350 -0.001 0.000 0.200 211 E C 1.830 178.379 176.600 -0.085 0.000 1.012 211 E CA 1.446 57.807 56.400 -0.066 0.000 0.812 211 E CB 0.058 29.730 29.700 -0.048 0.000 0.743 211 E HN 0.403 nan 8.360 nan 0.000 0.453 212 Q N -0.130 119.611 119.800 -0.098 0.000 2.444 212 Q HA 0.018 4.357 4.340 -0.001 0.000 0.206 212 Q C 0.221 176.115 176.000 -0.177 0.000 0.948 212 Q CA 0.534 56.273 55.803 -0.106 0.000 0.946 212 Q CB 0.112 28.808 28.738 -0.070 0.000 1.027 212 Q HN 0.312 nan 8.270 nan 0.000 0.513 213 N N -0.309 118.216 118.700 -0.293 0.000 2.234 213 N HA 0.083 4.823 4.740 -0.001 0.000 0.227 213 N C -0.686 174.686 175.510 -0.229 0.000 1.151 213 N CA -0.123 52.654 53.050 -0.454 0.000 0.865 213 N CB 0.659 38.360 38.487 -1.310 0.000 1.066 213 N HN 0.005 nan 8.380 nan 0.000 0.515 214 L N 1.913 123.078 121.223 -0.096 0.000 2.315 214 L HA 0.349 4.688 4.340 -0.001 0.000 0.283 214 L C 0.228 177.052 176.870 -0.078 0.000 1.089 214 L CA 0.109 54.950 54.840 0.002 0.000 0.833 214 L CB -0.049 42.037 42.059 0.045 0.000 1.170 214 L HN 0.124 nan 8.230 nan 0.000 0.442 215 T N -0.374 114.108 114.554 -0.120 0.000 2.930 215 T HA 0.404 4.753 4.350 -0.001 0.000 0.290 215 T C 0.609 175.247 174.700 -0.103 0.000 1.052 215 T CA -0.738 61.295 62.100 -0.112 0.000 1.017 215 T CB 1.238 70.041 68.868 -0.109 0.000 1.137 215 T HN 0.474 nan 8.240 nan 0.000 0.511 216 D N 1.029 121.384 120.400 -0.075 0.000 2.149 216 D HA -0.070 4.569 4.640 -0.001 0.000 0.198 216 D C 2.038 178.318 176.300 -0.032 0.000 0.990 216 D CA 1.541 55.521 54.000 -0.033 0.000 0.839 216 D CB -0.528 40.251 40.800 -0.035 0.000 0.948 216 D HN 0.686 nan 8.370 nan 0.000 0.460 217 T N 0.572 115.076 114.554 -0.084 0.000 2.737 217 T HA -0.104 4.245 4.350 -0.001 0.000 0.265 217 T C 1.745 176.306 174.700 -0.232 0.000 1.038 217 T CA 1.017 63.049 62.100 -0.113 0.000 1.144 217 T CB -0.373 68.442 68.868 -0.087 0.000 0.866 217 T HN 0.240 nan 8.240 nan 0.000 0.434 218 N N 0.219 118.700 118.700 -0.366 0.000 2.036 218 N HA -0.124 4.615 4.740 -0.001 0.000 0.195 218 N C 1.661 176.423 175.510 -1.247 0.000 1.037 218 N CA 1.277 53.819 53.050 -0.848 0.000 0.855 218 N CB -0.272 37.654 38.487 -0.934 0.000 1.033 218 N HN 0.234 nan 8.380 nan 0.000 0.423 219 F N 2.241 121.699 119.950 -0.819 0.000 2.095 219 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 219 F C 2.373 178.057 175.800 -0.192 0.000 1.104 219 F CA 1.565 59.340 58.000 -0.375 0.000 1.232 219 F CB -0.215 38.694 39.000 -0.151 0.000 0.987 219 F HN -0.128 nan 8.300 nan 0.000 0.475 220 K N 0.785 121.060 120.400 -0.207 0.000 2.057 220 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 220 K C 2.300 178.772 176.600 -0.213 0.000 1.049 220 K CA 1.692 57.864 56.287 -0.192 0.000 0.931 220 K CB -0.417 32.043 32.500 -0.066 0.000 0.714 220 K HN 0.251 nan 8.250 nan 0.000 0.440 221 K N -0.452 119.794 120.400 -0.257 0.000 2.026 221 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 221 K C 1.741 178.314 176.600 -0.045 0.000 1.048 221 K CA 1.684 57.869 56.287 -0.170 0.000 0.929 221 K CB -0.176 32.202 32.500 -0.203 0.000 0.713 221 K HN 0.279 nan 8.250 nan 0.000 0.439 222 W N 0.907 122.172 121.300 -0.058 0.000 2.381 222 W HA -0.004 4.655 4.660 -0.001 0.000 0.301 222 W C 2.343 178.766 176.519 -0.159 0.000 1.205 222 W CA 0.413 57.715 57.345 -0.071 0.000 1.285 222 W CB -1.246 28.248 29.460 0.056 0.000 1.133 222 W HN 0.095 nan 8.180 nan 0.000 0.521 223 S N 0.466 116.109 115.700 -0.095 0.000 2.368 223 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 223 S C 1.310 175.861 174.600 -0.083 0.000 1.030 223 S CA 1.763 59.855 58.200 -0.181 0.000 0.999 223 S CB -0.424 62.523 63.200 -0.422 0.000 0.844 223 S HN 0.142 nan 8.310 nan 0.000 0.459 224 D N 1.314 121.671 120.400 -0.072 0.000 2.218 224 D HA -0.053 4.586 4.640 -0.001 0.000 0.204 224 D C 2.120 178.411 176.300 -0.016 0.000 0.976 224 D CA 1.236 55.213 54.000 -0.038 0.000 0.853 224 D CB -0.371 40.408 40.800 -0.035 0.000 0.939 224 D HN 0.533 nan 8.370 nan 0.000 0.481 225 S N -0.724 114.976 115.700 -0.001 0.000 2.561 225 S HA 0.030 4.499 4.470 -0.001 0.000 0.225 225 S C 1.031 175.620 174.600 -0.019 0.000 0.977 225 S CA -0.182 58.017 58.200 -0.003 0.000 0.926 225 S CB -0.254 62.953 63.200 0.011 0.000 0.769 225 S HN 0.086 nan 8.310 nan 0.000 0.533 226 M N 2.568 122.157 119.600 -0.019 0.000 2.245 226 M HA 0.268 4.748 4.480 -0.001 0.000 0.344 226 M C -0.448 175.852 176.300 0.001 0.000 1.170 226 M CA 0.482 55.773 55.300 -0.015 0.000 1.135 226 M CB 0.295 32.895 32.600 -0.000 0.000 1.574 226 M HN 0.205 nan 8.290 nan 0.000 0.452 227 D N 0.696 121.105 120.400 0.015 0.000 2.552 227 D HA 0.497 5.136 4.640 -0.001 0.000 0.239 227 D C -0.973 175.331 176.300 0.007 0.000 1.139 227 D CA -0.451 53.553 54.000 0.005 0.000 0.914 227 D CB 1.820 42.619 40.800 -0.002 0.000 1.461 227 D HN 0.648 nan 8.370 nan 0.000 0.462 228 A N 1.366 124.163 122.820 -0.038 0.000 2.492 228 A HA 0.492 4.812 4.320 -0.001 0.000 0.254 228 A C -0.053 177.444 177.584 -0.144 0.000 1.091 228 A CA 0.333 52.312 52.037 -0.097 0.000 0.768 228 A CB -0.096 18.810 19.000 -0.157 0.000 1.028 228 A HN 0.474 nan 8.150 nan 0.000 0.498 229 M N 1.976 121.482 119.600 -0.158 0.000 2.433 229 M HA 0.371 4.850 4.480 -0.001 0.000 0.290 229 M C -1.459 174.709 176.300 -0.221 0.000 1.173 229 M CA -0.230 54.966 55.300 -0.174 0.000 0.905 229 M CB 2.000 34.577 32.600 -0.039 0.000 1.692 229 M HN 0.566 nan 8.290 nan 0.000 0.462 230 F N 3.107 123.044 119.950 -0.021 0.000 2.504 230 F HA 0.523 5.049 4.527 -0.001 0.000 0.369 230 F C 0.100 175.886 175.800 -0.025 0.000 1.082 230 F CA 0.035 58.022 58.000 -0.021 0.000 1.216 230 F CB 0.305 39.291 39.000 -0.023 0.000 1.108 230 F HN 0.399 nan 8.300 nan 0.000 0.554 231 I N 2.712 123.389 120.570 0.179 0.000 2.787 231 I HA 0.294 4.463 4.170 -0.001 0.000 0.294 231 I C -1.532 174.632 176.117 0.077 0.000 1.365 231 I CA -0.728 60.611 61.300 0.065 0.000 1.029 231 I CB 1.530 39.477 38.000 -0.088 0.000 1.313 231 I HN 0.317 nan 8.210 nan 0.000 0.431 232 D N 5.969 126.375 120.400 0.010 0.000 2.302 232 D HA 0.445 5.084 4.640 -0.001 0.000 0.248 232 D C -0.691 175.437 176.300 -0.287 0.000 1.094 232 D CA 0.142 54.073 54.000 -0.116 0.000 0.897 232 D CB 2.084 42.867 40.800 -0.028 0.000 1.200 232 D HN 0.156 nan 8.370 nan 0.000 0.429 233 V N 3.566 123.184 119.914 -0.493 0.000 2.495 233 V HA 0.294 4.413 4.120 -0.001 0.000 0.298 233 V C -0.425 175.266 176.094 -0.673 0.000 1.031 233 V CA -0.726 61.294 62.300 -0.467 0.000 0.871 233 V CB 1.739 33.307 31.823 -0.424 0.000 0.988 233 V HN 0.522 nan 8.190 nan 0.000 0.432 234 H N 5.461 124.444 119.070 -0.146 0.000 2.823 234 H HA 0.616 5.171 4.556 -0.001 0.000 0.332 234 H C -1.056 174.159 175.328 -0.188 0.000 0.980 234 H CA -0.437 55.489 56.048 -0.204 0.000 1.286 234 H CB 2.233 31.859 29.762 -0.227 0.000 1.541 234 H HN 0.396 nan 8.280 nan 0.000 0.521 235 I N 3.623 124.096 120.570 -0.161 0.000 2.722 235 I HA 0.212 4.382 4.170 -0.001 0.000 0.295 235 I C -2.611 173.415 176.117 -0.151 0.000 1.161 235 I CA -2.139 59.087 61.300 -0.123 0.000 1.032 235 I CB 3.203 41.133 38.000 -0.118 0.000 1.244 235 I HN 0.179 nan 8.210 nan 0.000 0.421 236 P HA 0.041 nan 4.420 nan 0.000 0.269 236 P C -0.751 176.608 177.300 0.099 0.000 1.209 236 P CA -0.161 62.942 63.100 0.006 0.000 0.776 236 P CB 0.571 32.269 31.700 -0.005 0.000 0.876 237 K N 3.815 124.224 120.400 0.014 0.000 2.276 237 K HA 0.461 4.780 4.320 -0.001 0.000 0.283 237 K C -0.888 175.786 176.600 0.124 0.000 1.044 237 K CA -0.245 56.038 56.287 -0.008 0.000 0.944 237 K CB -0.016 32.444 32.500 -0.066 0.000 1.012 237 K HN 0.460 nan 8.250 nan 0.000 0.472 238 F N 0.175 120.072 119.950 -0.087 0.000 2.703 238 F HA 0.466 4.992 4.527 -0.001 0.000 0.308 238 F C -1.760 173.978 175.800 -0.103 0.000 1.126 238 F CA -1.189 56.753 58.000 -0.096 0.000 0.959 238 F CB 1.133 40.065 39.000 -0.114 0.000 1.297 238 F HN 0.255 nan 8.300 nan 0.000 0.441 239 K N 2.455 122.863 120.400 0.013 0.000 2.345 239 K HA 0.825 5.144 4.320 -0.001 0.000 0.255 239 K C -1.721 174.884 176.600 0.007 0.000 0.934 239 K CA -1.124 55.100 56.287 -0.105 0.000 0.801 239 K CB 2.973 35.425 32.500 -0.081 0.000 1.137 239 K HN 0.585 nan 8.250 nan 0.000 0.424 240 V N 1.391 121.267 119.914 -0.065 0.000 2.888 240 V HA 0.378 4.498 4.120 -0.001 0.000 0.309 240 V C -0.529 175.552 176.094 -0.022 0.000 1.114 240 V CA -0.857 61.453 62.300 0.017 0.000 0.940 240 V CB 2.319 34.202 31.823 0.100 0.000 1.021 240 V HN 0.980 nan 8.190 nan 0.000 0.426 241 T N 0.561 115.140 114.554 0.041 0.000 2.856 241 T HA 0.861 5.211 4.350 -0.001 0.000 0.283 241 T C -0.074 174.635 174.700 0.015 0.000 1.008 241 T CA -0.369 61.776 62.100 0.076 0.000 0.997 241 T CB 1.825 70.761 68.868 0.114 0.000 0.992 241 T HN 1.104 nan 8.240 nan 0.000 0.454 242 G N 0.159 108.954 108.800 -0.009 0.000 2.519 242 G HA2 0.615 4.574 3.960 -0.001 0.000 0.307 242 G HA3 0.615 4.574 3.960 -0.001 0.000 0.307 242 G C -1.263 173.385 174.900 -0.420 0.000 1.266 242 G CA -0.919 44.044 45.100 -0.229 0.000 0.970 242 G HN 0.939 nan 8.290 nan 0.000 0.481 243 S N -0.100 115.142 115.700 -0.764 0.000 2.619 243 S HA 0.712 5.182 4.470 -0.001 0.000 0.280 243 S C -1.755 172.421 174.600 -0.706 0.000 1.150 243 S CA -0.650 57.232 58.200 -0.531 0.000 0.978 243 S CB 0.597 63.655 63.200 -0.236 0.000 1.041 243 S HN 0.457 nan 8.310 nan 0.000 0.485 244 Y N 2.595 122.932 120.300 0.061 0.000 2.425 244 Y HA 0.479 5.029 4.550 -0.001 0.000 0.344 244 Y C 0.256 176.181 175.900 0.041 0.000 0.969 244 Y CA -1.150 56.986 58.100 0.060 0.000 1.052 244 Y CB 1.233 39.753 38.460 0.100 0.000 1.215 244 Y HN 0.622 nan 8.280 nan 0.000 0.451 245 N N 3.534 122.316 118.700 0.137 0.000 2.439 245 N HA 0.149 4.889 4.740 -0.001 0.000 0.243 245 N C 0.239 175.763 175.510 0.023 0.000 1.088 245 N CA 0.210 53.285 53.050 0.042 0.000 0.940 245 N CB 0.587 39.072 38.487 -0.002 0.000 1.180 245 N HN 0.858 nan 8.380 nan 0.000 0.505 246 L N 2.806 124.024 121.223 -0.008 0.000 2.478 246 L HA -0.035 4.304 4.340 -0.001 0.000 0.223 246 L C 1.892 178.679 176.870 -0.138 0.000 1.140 246 L CA 0.187 55.006 54.840 -0.035 0.000 0.842 246 L CB 0.029 42.084 42.059 -0.006 0.000 0.953 246 L HN 0.340 nan 8.230 nan 0.000 0.452 247 V N -0.017 119.707 119.914 -0.318 0.000 2.287 247 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 247 V C 2.108 178.113 176.094 -0.149 0.000 1.053 247 V CA 1.986 63.985 62.300 -0.501 0.000 1.027 247 V CB -0.384 31.067 31.823 -0.621 0.000 0.646 247 V HN 0.430 nan 8.190 nan 0.000 0.447 248 D N 0.134 120.482 120.400 -0.086 0.000 2.144 248 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 248 D C 2.213 178.517 176.300 0.007 0.000 0.984 248 D CA 1.593 55.581 54.000 -0.020 0.000 0.834 248 D CB -0.311 40.481 40.800 -0.013 0.000 0.955 248 D HN 0.436 nan 8.370 nan 0.000 0.465 249 A N 0.542 123.363 122.820 0.002 0.000 1.902 249 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 249 A C 2.381 179.985 177.584 0.032 0.000 1.181 249 A CA 0.904 52.947 52.037 0.009 0.000 0.623 249 A CB -0.736 18.260 19.000 -0.006 0.000 0.818 249 A HN 0.209 nan 8.150 nan 0.000 0.443 250 L N -0.598 120.664 121.223 0.066 0.000 2.093 250 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 250 L C 2.491 179.443 176.870 0.136 0.000 1.085 250 L CA 0.734 55.650 54.840 0.127 0.000 0.755 250 L CB -0.490 41.727 42.059 0.263 0.000 0.904 250 L HN 0.232 nan 8.230 nan 0.000 0.435 251 V N -0.018 119.982 119.914 0.144 0.000 2.287 251 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 251 V C 2.458 178.591 176.094 0.064 0.000 1.053 251 V CA 1.758 64.128 62.300 0.117 0.000 1.027 251 V CB -0.512 31.376 31.823 0.108 0.000 0.646 251 V HN 0.407 nan 8.190 nan 0.000 0.447 252 K N -0.481 119.946 120.400 0.045 0.000 2.280 252 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 252 K C 1.805 178.418 176.600 0.021 0.000 1.047 252 K CA 0.986 57.289 56.287 0.026 0.000 0.942 252 K CB -0.156 32.354 32.500 0.016 0.000 0.739 252 K HN 0.400 nan 8.250 nan 0.000 0.457 253 L N -0.616 120.623 121.223 0.027 0.000 2.599 253 L HA 0.040 4.380 4.340 -0.001 0.000 0.230 253 L C 1.120 178.001 176.870 0.018 0.000 1.141 253 L CA 0.430 55.280 54.840 0.017 0.000 0.877 253 L CB 0.315 42.383 42.059 0.016 0.000 1.009 253 L HN 0.420 nan 8.230 nan 0.000 0.447 254 G N -0.492 108.324 108.800 0.026 0.000 2.192 254 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.193 254 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.193 254 G C -0.063 174.848 174.900 0.019 0.000 0.999 254 G CA -0.632 44.478 45.100 0.017 0.000 0.659 254 G HN 0.058 nan 8.290 nan 0.000 0.503 255 L N 3.182 124.430 121.223 0.041 0.000 2.399 255 L HA 0.420 4.760 4.340 -0.001 0.000 0.257 255 L C 1.927 178.823 176.870 0.044 0.000 1.236 255 L CA 1.174 56.030 54.840 0.027 0.000 1.144 255 L CB 0.419 42.507 42.059 0.047 0.000 1.379 255 L HN 0.369 nan 8.230 nan 0.000 0.414 256 T N -3.252 111.313 114.554 0.018 0.000 3.081 256 T HA 0.124 4.474 4.350 -0.001 0.000 0.250 256 T C 0.829 175.531 174.700 0.003 0.000 1.100 256 T CA 0.231 62.348 62.100 0.029 0.000 1.038 256 T CB -0.008 68.870 68.868 0.016 0.000 0.962 256 T HN 0.418 nan 8.240 nan 0.000 0.516 257 E N 0.129 120.303 120.200 -0.044 0.000 3.858 257 E HA 0.389 4.738 4.350 -0.001 0.000 0.208 257 E C 0.048 176.555 176.600 -0.155 0.000 1.041 257 E CA -0.137 56.215 56.400 -0.079 0.000 1.368 257 E CB 1.304 30.953 29.700 -0.086 0.000 1.176 257 E HN 0.191 nan 8.360 nan 0.000 0.448 258 V N -0.209 119.593 119.914 -0.187 0.000 3.090 258 V HA 0.223 4.342 4.120 -0.001 0.000 0.237 258 V C -0.005 175.860 176.094 -0.381 0.000 1.209 258 V CA 0.499 62.581 62.300 -0.363 0.000 1.209 258 V CB 0.425 31.871 31.823 -0.629 0.000 0.971 258 V HN 0.172 nan 8.190 nan 0.000 0.477 259 F N 0.492 120.503 119.950 0.102 0.000 2.450 259 F HA 0.741 5.267 4.527 -0.001 0.000 0.332 259 F C 0.945 176.787 175.800 0.070 0.000 1.093 259 F CA -0.121 57.937 58.000 0.096 0.000 1.003 259 F CB 0.955 39.992 39.000 0.061 0.000 1.151 259 F HN 0.296 nan 8.300 nan 0.000 0.474 260 G N 1.238 110.186 108.800 0.247 0.000 2.584 260 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.229 260 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.229 260 G C 0.819 175.776 174.900 0.095 0.000 1.320 260 G CA -0.126 45.059 45.100 0.142 0.000 0.891 260 G HN 1.086 nan 8.290 nan 0.000 0.573 261 S N -1.236 114.499 115.700 0.058 0.000 2.423 261 S HA -0.081 4.388 4.470 -0.001 0.000 0.231 261 S C 2.330 176.935 174.600 0.009 0.000 1.014 261 S CA 2.561 60.780 58.200 0.032 0.000 0.965 261 S CB -0.744 62.468 63.200 0.020 0.000 0.785 261 S HN 2.138 nan 8.310 nan 0.000 0.495 262 T N -0.867 113.689 114.554 0.004 0.000 3.085 262 T HA 0.246 4.596 4.350 -0.001 0.000 0.263 262 T C 1.013 175.664 174.700 -0.081 0.000 1.127 262 T CA 0.275 62.356 62.100 -0.032 0.000 1.103 262 T CB -0.693 68.159 68.868 -0.026 0.000 0.921 262 T HN 0.459 nan 8.240 nan 0.000 0.510 263 G N 1.378 110.142 108.800 -0.060 0.000 2.354 263 G HA2 0.338 4.297 3.960 -0.001 0.000 0.266 263 G HA3 0.338 4.297 3.960 -0.001 0.000 0.266 263 G C -0.901 173.815 174.900 -0.308 0.000 1.242 263 G CA -0.461 44.523 45.100 -0.193 0.000 0.923 263 G HN 0.252 nan 8.290 nan 0.000 0.476 264 D N 2.054 122.146 120.400 -0.514 0.000 2.428 264 D HA 0.219 4.858 4.640 -0.001 0.000 0.221 264 D C -0.516 175.387 176.300 -0.661 0.000 1.123 264 D CA -0.524 53.222 54.000 -0.424 0.000 0.869 264 D CB 0.481 41.116 40.800 -0.275 0.000 1.032 264 D HN 0.366 nan 8.370 nan 0.000 0.506 265 Y N 1.232 121.475 120.300 -0.094 0.000 2.774 265 Y HA 0.090 4.639 4.550 -0.001 0.000 0.305 265 Y C 2.049 177.858 175.900 -0.151 0.000 1.067 265 Y CA -0.378 57.644 58.100 -0.130 0.000 1.304 265 Y CB 0.147 38.526 38.460 -0.135 0.000 1.209 265 Y HN 0.322 nan 8.280 nan 0.000 0.543 266 S N -1.406 114.258 115.700 -0.059 0.000 2.507 266 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 266 S C 1.302 175.858 174.600 -0.073 0.000 0.988 266 S CA 0.934 59.095 58.200 -0.064 0.000 0.944 266 S CB -0.109 63.050 63.200 -0.067 0.000 0.762 266 S HN 0.403 nan 8.310 nan 0.000 0.526 267 N N 0.829 119.483 118.700 -0.077 0.000 2.449 267 N HA 0.286 5.025 4.740 -0.001 0.000 0.191 267 N C 1.089 176.504 175.510 -0.158 0.000 1.161 267 N CA 0.340 53.349 53.050 -0.069 0.000 0.863 267 N CB -0.170 38.304 38.487 -0.022 0.000 0.980 267 N HN 0.557 nan 8.380 nan 0.000 0.458 268 M N -0.964 118.461 119.600 -0.290 0.000 2.357 268 M HA 0.020 4.499 4.480 -0.001 0.000 0.266 268 M C 0.659 176.863 176.300 -0.160 0.000 1.095 268 M CA 0.524 55.488 55.300 -0.560 0.000 1.156 268 M CB 0.232 32.459 32.600 -0.622 0.000 1.365 268 M HN 0.076 nan 8.290 nan 0.000 0.447 269 S N -1.602 114.001 115.700 -0.162 0.000 2.683 269 S HA 0.237 4.706 4.470 -0.001 0.000 0.269 269 S C -0.648 173.858 174.600 -0.157 0.000 1.165 269 S CA -0.940 57.138 58.200 -0.203 0.000 0.840 269 S CB 0.493 63.403 63.200 -0.484 0.000 1.169 269 S HN 0.314 nan 8.310 nan 0.000 0.490 270 N N 0.460 119.059 118.700 -0.168 0.000 2.434 270 N HA 0.173 4.912 4.740 -0.001 0.000 0.196 270 N C 0.059 175.502 175.510 -0.112 0.000 1.183 270 N CA 0.350 53.332 53.050 -0.114 0.000 0.849 270 N CB 0.271 38.700 38.487 -0.097 0.000 0.992 270 N HN 0.579 nan 8.380 nan 0.000 0.460 271 S N -0.355 115.263 115.700 -0.137 0.000 2.661 271 S HA 0.115 4.585 4.470 -0.001 0.000 0.285 271 S C -1.767 172.781 174.600 -0.085 0.000 1.138 271 S CA -0.951 57.182 58.200 -0.112 0.000 0.855 271 S CB 1.882 64.999 63.200 -0.139 0.000 1.136 271 S HN 0.047 nan 8.310 nan 0.000 0.484 272 D N 1.798 122.164 120.400 -0.057 0.000 2.312 272 D HA 0.375 5.014 4.640 -0.001 0.000 0.252 272 D C -0.901 175.388 176.300 -0.017 0.000 1.150 272 D CA -0.045 53.936 54.000 -0.030 0.000 0.870 272 D CB 1.185 41.974 40.800 -0.018 0.000 1.153 272 D HN 0.291 nan 8.370 nan 0.000 0.457 273 V N 3.497 123.418 119.914 0.011 0.000 2.417 273 V HA 0.307 4.426 4.120 -0.001 0.000 0.291 273 V C 0.171 176.321 176.094 0.094 0.000 1.024 273 V CA -0.584 61.734 62.300 0.031 0.000 0.861 273 V CB 1.551 33.382 31.823 0.013 0.000 0.985 273 V HN 0.662 nan 8.190 nan 0.000 0.436 274 S N 3.897 119.630 115.700 0.056 0.000 2.536 274 S HA 0.834 5.304 4.470 -0.001 0.000 0.298 274 S C -0.963 173.662 174.600 0.041 0.000 1.083 274 S CA -0.812 57.450 58.200 0.102 0.000 0.995 274 S CB 2.048 65.295 63.200 0.080 0.000 1.058 274 S HN 0.369 nan 8.310 nan 0.000 0.488 275 V N 2.433 122.402 119.914 0.092 0.000 2.378 275 V HA 0.397 4.516 4.120 -0.001 0.000 0.288 275 V C -0.513 175.722 176.094 0.235 0.000 1.016 275 V CA -0.543 61.807 62.300 0.085 0.000 0.840 275 V CB 1.368 33.182 31.823 -0.015 0.000 0.994 275 V HN 0.991 nan 8.190 nan 0.000 0.431 276 D N 2.839 123.336 120.400 0.160 0.000 2.423 276 D HA 0.418 5.057 4.640 -0.001 0.000 0.208 276 D C 0.628 176.966 176.300 0.064 0.000 1.068 276 D CA 0.761 54.844 54.000 0.139 0.000 0.860 276 D CB 1.382 42.218 40.800 0.059 0.000 0.992 276 D HN 0.652 nan 8.370 nan 0.000 0.504 277 A N 0.266 123.109 122.820 0.039 0.000 2.587 277 A HA 0.790 5.109 4.320 -0.001 0.000 0.293 277 A C -1.458 176.087 177.584 -0.065 0.000 1.087 277 A CA -0.612 51.372 52.037 -0.087 0.000 0.692 277 A CB 2.084 21.052 19.000 -0.053 0.000 1.291 277 A HN 0.036 nan 8.150 nan 0.000 0.407 278 M N 2.467 121.977 119.600 -0.151 0.000 2.234 278 M HA 0.518 4.997 4.480 -0.001 0.000 0.267 278 M C -2.319 173.971 176.300 -0.017 0.000 1.022 278 M CA -0.424 54.849 55.300 -0.045 0.000 0.993 278 M CB 1.130 33.712 32.600 -0.029 0.000 1.836 278 M HN 0.562 nan 8.290 nan 0.000 0.479 279 I N 3.419 124.024 120.570 0.058 0.000 2.569 279 I HA 0.470 4.639 4.170 -0.001 0.000 0.296 279 I C -0.920 175.318 176.117 0.202 0.000 1.028 279 I CA -0.444 60.914 61.300 0.097 0.000 1.082 279 I CB 1.732 39.765 38.000 0.055 0.000 1.264 279 I HN 0.726 nan 8.210 nan 0.000 0.429 280 H N 5.001 124.146 119.070 0.126 0.000 2.658 280 H HA 0.536 5.091 4.556 -0.001 0.000 0.337 280 H C -1.184 174.262 175.328 0.197 0.000 1.009 280 H CA -0.451 55.702 56.048 0.175 0.000 1.231 280 H CB 1.324 31.214 29.762 0.213 0.000 1.508 280 H HN 0.413 nan 8.280 nan 0.000 0.517 281 K N 3.439 123.764 120.400 -0.126 0.000 2.324 281 K HA 0.495 4.814 4.320 -0.001 0.000 0.253 281 K C -0.887 175.628 176.600 -0.142 0.000 0.932 281 K CA -0.867 55.360 56.287 -0.100 0.000 0.799 281 K CB 2.074 34.550 32.500 -0.039 0.000 1.154 281 K HN 0.781 nan 8.250 nan 0.000 0.425 282 T N -1.253 113.287 114.554 -0.023 0.000 2.864 282 T HA 0.506 4.856 4.350 -0.001 0.000 0.299 282 T C -1.600 173.205 174.700 0.174 0.000 1.166 282 T CA -0.833 61.301 62.100 0.057 0.000 1.007 282 T CB 1.203 70.136 68.868 0.108 0.000 1.219 282 T HN 0.591 nan 8.240 nan 0.000 0.506 283 Y N 0.878 121.212 120.300 0.056 0.000 2.479 283 Y HA 0.759 5.308 4.550 -0.001 0.000 0.338 283 Y C -1.899 174.044 175.900 0.072 0.000 1.055 283 Y CA -1.287 56.851 58.100 0.064 0.000 1.023 283 Y CB 1.607 40.104 38.460 0.062 0.000 1.287 283 Y HN 1.053 nan 8.280 nan 0.000 0.447 284 I N 5.413 125.634 120.570 -0.583 0.000 2.722 284 I HA 0.412 4.582 4.170 -0.001 0.000 0.295 284 I C -2.153 173.533 176.117 -0.717 0.000 1.161 284 I CA -0.447 60.575 61.300 -0.463 0.000 1.032 284 I CB 1.837 39.753 38.000 -0.141 0.000 1.244 284 I HN 0.775 nan 8.210 nan 0.000 0.421 285 D N 6.593 126.703 120.400 -0.484 0.000 2.620 285 D HA 0.419 5.058 4.640 -0.001 0.000 0.252 285 D C -1.666 174.424 176.300 -0.349 0.000 1.207 285 D CA -0.191 53.583 54.000 -0.375 0.000 0.884 285 D CB 2.039 42.782 40.800 -0.096 0.000 1.262 285 D HN 0.195 nan 8.370 nan 0.000 0.552 286 V N 5.291 124.864 119.914 -0.568 0.000 2.357 286 V HA 0.530 4.649 4.120 -0.001 0.000 0.284 286 V C 0.058 175.984 176.094 -0.280 0.000 1.018 286 V CA -0.572 61.467 62.300 -0.435 0.000 0.841 286 V CB 0.893 32.286 31.823 -0.717 0.000 0.991 286 V HN 0.745 nan 8.190 nan 0.000 0.437 287 N N 2.599 121.215 118.700 -0.140 0.000 3.278 287 N HA 0.402 5.141 4.740 -0.001 0.000 0.307 287 N C 0.340 175.925 175.510 0.125 0.000 1.551 287 N CA -0.870 52.111 53.050 -0.115 0.000 0.794 287 N CB 1.064 39.388 38.487 -0.272 0.000 1.770 287 N HN 0.160 nan 8.380 nan 0.000 0.612 288 E N -0.807 119.449 120.200 0.094 0.000 2.204 288 E HA -0.043 4.306 4.350 -0.001 0.000 0.194 288 E C 0.603 177.504 176.600 0.502 0.000 0.989 288 E CA 1.128 57.698 56.400 0.283 0.000 0.824 288 E CB 0.051 29.868 29.700 0.196 0.000 0.756 288 E HN 0.480 nan 8.360 nan 0.000 0.477 289 E N -1.043 119.346 120.200 0.315 0.000 2.290 289 E HA 0.079 4.428 4.350 -0.001 0.000 0.197 289 E C 0.038 176.850 176.600 0.353 0.000 0.948 289 E CA 0.421 57.038 56.400 0.362 0.000 0.895 289 E CB 0.402 30.256 29.700 0.257 0.000 0.865 289 E HN 0.338 nan 8.360 nan 0.000 0.486 290 Y N -2.247 118.102 120.300 0.081 0.000 2.705 290 Y HA 0.678 5.227 4.550 -0.001 0.000 0.332 290 Y C -0.679 175.043 175.900 -0.296 0.000 1.221 290 Y CA -1.305 56.653 58.100 -0.237 0.000 1.059 290 Y CB 0.827 39.194 38.460 -0.156 0.000 1.298 290 Y HN -0.373 nan 8.280 nan 0.000 0.459 291 T N 1.709 116.167 114.554 -0.160 0.000 2.829 291 T HA 0.415 4.764 4.350 -0.001 0.000 0.280 291 T C -1.405 173.327 174.700 0.053 0.000 0.999 291 T CA -0.698 61.366 62.100 -0.061 0.000 0.983 291 T CB 1.456 70.282 68.868 -0.070 0.000 0.968 291 T HN 0.684 nan 8.240 nan 0.000 0.446 292 E N 1.449 121.739 120.200 0.149 0.000 2.210 292 E HA 0.673 5.022 4.350 -0.001 0.000 0.266 292 E C -1.436 175.234 176.600 0.116 0.000 0.883 292 E CA -0.818 55.630 56.400 0.080 0.000 0.761 292 E CB 1.185 31.021 29.700 0.225 0.000 1.156 292 E HN 0.756 nan 8.360 nan 0.000 0.412 293 A N 2.704 125.563 122.820 0.066 0.000 2.515 293 A HA 0.898 5.217 4.320 -0.001 0.000 0.298 293 A C -1.475 176.172 177.584 0.104 0.000 1.059 293 A CA -0.140 51.978 52.037 0.135 0.000 0.698 293 A CB 1.857 20.925 19.000 0.113 0.000 1.289 293 A HN 0.671 nan 8.150 nan 0.000 0.404 294 A N 0.094 123.052 122.820 0.230 0.000 2.587 294 A HA 1.044 5.363 4.320 -0.001 0.000 0.293 294 A C -0.509 177.192 177.584 0.194 0.000 1.087 294 A CA -0.023 52.153 52.037 0.232 0.000 0.692 294 A CB 1.398 20.581 19.000 0.306 0.000 1.291 294 A HN 2.688 nan 8.150 nan 0.000 0.407 295 A N -0.470 122.449 122.820 0.166 0.000 2.612 295 A HA 1.017 5.336 4.320 -0.001 0.000 0.293 295 A C -0.614 177.014 177.584 0.074 0.000 1.075 295 A CA 0.043 52.116 52.037 0.060 0.000 0.680 295 A CB 1.151 20.181 19.000 0.050 0.000 1.279 295 A HN 2.668 nan 8.150 nan 0.000 0.411 296 A N 0.174 122.988 122.820 -0.009 0.000 2.572 296 A HA 0.912 5.231 4.320 -0.001 0.000 0.295 296 A C -0.596 177.057 177.584 0.115 0.000 1.072 296 A CA -0.377 51.701 52.037 0.069 0.000 0.691 296 A CB 1.546 20.583 19.000 0.061 0.000 1.291 296 A HN 1.198 nan 8.150 nan 0.000 0.404 297 T N 1.609 116.273 114.554 0.183 0.000 2.886 297 T HA 0.724 5.073 4.350 -0.001 0.000 0.292 297 T C -0.409 174.379 174.700 0.147 0.000 1.012 297 T CA -0.230 62.011 62.100 0.234 0.000 0.982 297 T CB 1.486 70.518 68.868 0.273 0.000 1.018 297 T HN 1.373 nan 8.240 nan 0.000 0.451 298 S N 0.942 116.722 115.700 0.133 0.000 2.538 298 S HA 0.860 5.329 4.470 -0.001 0.000 0.288 298 S C -0.907 173.756 174.600 0.105 0.000 1.108 298 S CA -0.976 57.289 58.200 0.108 0.000 0.971 298 S CB 1.798 65.047 63.200 0.082 0.000 1.041 298 S HN 1.033 nan 8.310 nan 0.000 0.483 299 A N 3.046 125.931 122.820 0.110 0.000 2.343 299 A HA 0.920 5.239 4.320 -0.001 0.000 0.316 299 A C -0.515 177.114 177.584 0.075 0.000 1.104 299 A CA -0.884 51.223 52.037 0.115 0.000 0.768 299 A CB 0.761 19.851 19.000 0.150 0.000 1.213 299 A HN 1.805 nan 8.150 nan 0.000 0.456 300 L N 0.000 121.252 121.223 0.049 0.000 2.949 300 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 300 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 300 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502