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 2ja7_1_O DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 E N 1.272 121.472 120.200 -0.001 0.000 2.374 3 E HA 0.741 5.092 4.350 0.001 0.000 0.260 3 E C -0.226 176.373 176.600 -0.001 0.000 1.101 3 E CA -0.107 56.293 56.400 -0.000 0.000 0.907 3 E CB 0.587 30.288 29.700 0.001 0.000 1.014 3 E HN 0.491 nan 8.360 nan 0.000 0.427 4 E N -1.068 119.132 120.200 -0.000 0.000 2.100 4 E HA 0.173 4.524 4.350 0.001 0.000 0.252 4 E C -0.392 176.209 176.600 0.002 0.000 1.526 4 E CA -0.234 56.166 56.400 -0.000 0.000 0.947 4 E CB -0.143 29.556 29.700 -0.003 0.000 1.510 4 E HN 0.515 nan 8.360 nan 0.000 0.472 5 G N 0.863 109.665 108.800 0.003 0.000 2.518 5 G HA2 0.234 4.195 3.960 0.001 0.000 0.284 5 G HA3 0.234 4.195 3.960 0.001 0.000 0.284 5 G C -2.149 172.755 174.900 0.007 0.000 1.362 5 G CA -0.298 44.805 45.100 0.006 0.000 1.065 5 G HN 0.402 nan 8.290 nan 0.000 0.561 6 P HA -0.154 nan 4.420 nan 0.000 0.254 6 P C -0.506 176.800 177.300 0.009 0.000 1.094 6 P CA 1.279 64.391 63.100 0.020 0.000 0.763 6 P CB -0.007 31.705 31.700 0.020 0.000 0.670 7 Q N 0.923 120.731 119.800 0.014 0.000 2.351 7 Q HA 0.657 4.998 4.340 0.001 0.000 0.273 7 Q C -0.231 175.773 176.000 0.006 0.000 1.077 7 Q CA -1.264 54.540 55.803 0.002 0.000 0.843 7 Q CB 2.276 31.017 28.738 0.004 0.000 1.367 7 Q HN 0.187 nan 8.270 nan 0.000 0.449 8 V N 0.510 120.414 119.914 -0.017 0.000 3.019 8 V HA 0.513 4.634 4.120 0.001 0.000 0.317 8 V C -0.634 175.466 176.094 0.009 0.000 1.094 8 V CA -0.881 61.407 62.300 -0.018 0.000 1.000 8 V CB 1.971 33.708 31.823 -0.143 0.000 1.060 8 V HN 0.704 nan 8.190 nan 0.000 0.443 9 K N 1.946 122.377 120.400 0.052 0.000 3.200 9 K HA 0.448 4.769 4.320 0.001 0.000 0.179 9 K C -0.889 175.777 176.600 0.110 0.000 1.153 9 K CA -0.339 55.991 56.287 0.071 0.000 0.836 9 K CB 0.891 33.442 32.500 0.085 0.000 1.051 9 K HN 0.569 nan 8.250 nan 0.000 0.594 10 I N 1.782 122.407 120.570 0.092 0.000 3.114 10 I HA -0.262 3.909 4.170 0.001 0.000 0.320 10 I C 1.307 177.504 176.117 0.134 0.000 1.230 10 I CA 0.798 62.181 61.300 0.138 0.000 1.440 10 I CB -0.064 37.982 38.000 0.077 0.000 1.334 10 I HN 0.375 nan 8.210 nan 0.000 0.532 11 R N 4.913 125.501 120.500 0.147 0.000 1.177 11 R HA 0.242 4.583 4.340 0.001 0.000 0.084 11 R C 0.086 176.450 176.300 0.108 0.000 1.117 11 R CA -0.689 55.486 56.100 0.126 0.000 2.033 11 R CB 0.110 30.463 30.300 0.087 0.000 0.945 11 R HN 0.570 nan 8.270 nan 0.000 0.717 12 E N 0.108 120.363 120.200 0.092 0.000 2.437 12 E HA 0.215 4.566 4.350 0.001 0.000 0.263 12 E C -0.972 175.676 176.600 0.081 0.000 1.030 12 E CA 0.096 56.543 56.400 0.077 0.000 0.934 12 E CB 0.712 30.450 29.700 0.062 0.000 0.943 12 E HN 0.442 nan 8.360 nan 0.000 0.444 13 A N 1.885 124.746 122.820 0.069 0.000 2.488 13 A HA 0.554 4.875 4.320 0.001 0.000 0.295 13 A C -0.551 177.064 177.584 0.053 0.000 1.045 13 A CA -0.498 51.581 52.037 0.069 0.000 0.703 13 A CB 1.505 20.547 19.000 0.069 0.000 1.271 13 A HN 0.594 nan 8.150 nan 0.000 0.400 14 S N 1.360 117.091 115.700 0.051 0.000 3.331 14 S HA 0.523 4.994 4.470 0.001 0.000 0.316 14 S C 0.779 175.401 174.600 0.037 0.000 1.104 14 S CA 0.148 58.372 58.200 0.040 0.000 0.977 14 S CB 0.832 64.053 63.200 0.036 0.000 1.370 14 S HN 0.776 nan 8.310 nan 0.000 0.731 15 K N -0.058 120.360 120.400 0.031 0.000 2.356 15 K HA 0.187 4.508 4.320 0.001 0.000 0.195 15 K C -0.440 176.179 176.600 0.031 0.000 1.037 15 K CA 0.637 56.941 56.287 0.028 0.000 1.014 15 K CB 0.066 32.579 32.500 0.021 0.000 0.815 15 K HN 0.530 nan 8.250 nan 0.000 0.507 16 D N 0.490 120.911 120.400 0.034 0.000 2.673 16 D HA 0.191 4.832 4.640 0.001 0.000 0.278 16 D C -0.927 175.399 176.300 0.043 0.000 1.393 16 D CA -0.123 53.899 54.000 0.036 0.000 0.805 16 D CB 0.541 41.359 40.800 0.029 0.000 1.110 16 D HN 0.076 nan 8.370 nan 0.000 0.476 17 N N -0.141 118.590 118.700 0.053 0.000 2.935 17 N HA 0.163 4.904 4.740 0.001 0.000 0.248 17 N C -1.179 174.383 175.510 0.087 0.000 1.276 17 N CA -0.314 52.773 53.050 0.062 0.000 0.906 17 N CB 2.814 41.330 38.487 0.049 0.000 1.564 17 N HN -0.280 nan 8.380 nan 0.000 0.500 18 V N 0.925 120.912 119.914 0.121 0.000 2.637 18 V HA 0.065 4.186 4.120 0.001 0.000 0.296 18 V C -0.336 175.907 176.094 0.249 0.000 1.118 18 V CA -0.615 61.803 62.300 0.197 0.000 1.230 18 V CB 0.662 32.640 31.823 0.258 0.000 1.360 18 V HN 0.593 nan 8.190 nan 0.000 0.620 19 D N 3.016 123.486 120.400 0.117 0.000 2.533 19 D HA 0.169 4.810 4.640 0.001 0.000 0.236 19 D C -0.385 176.002 176.300 0.145 0.000 1.137 19 D CA 0.874 54.894 54.000 0.033 0.000 0.867 19 D CB 0.485 41.296 40.800 0.019 0.000 1.170 19 D HN 0.382 nan 8.370 nan 0.000 0.474 20 F N 1.289 121.242 119.950 0.005 0.000 2.741 20 F HA 0.545 5.072 4.527 0.001 0.000 0.313 20 F C -1.600 174.177 175.800 -0.039 0.000 1.153 20 F CA -1.290 56.705 58.000 -0.008 0.000 0.931 20 F CB 0.769 39.771 39.000 0.004 0.000 1.335 20 F HN 0.093 nan 8.300 nan 0.000 0.460 21 I N 2.875 123.637 120.570 0.320 0.000 2.382 21 I HA 0.406 4.577 4.170 0.001 0.000 0.286 21 I C -1.277 174.971 176.117 0.218 0.000 1.002 21 I CA -0.725 60.632 61.300 0.095 0.000 1.135 21 I CB 1.757 39.728 38.000 -0.048 0.000 1.288 21 I HN 0.567 nan 8.210 nan 0.000 0.448 22 L N 7.326 128.674 121.223 0.209 0.000 2.264 22 L HA 0.469 4.810 4.340 0.001 0.000 0.289 22 L C -0.034 176.917 176.870 0.134 0.000 1.044 22 L CA 0.260 55.241 54.840 0.235 0.000 0.807 22 L CB 1.002 43.262 42.059 0.335 0.000 1.192 22 L HN 0.700 nan 8.230 nan 0.000 0.425 23 S N 2.431 118.182 115.700 0.085 0.000 2.548 23 S HA 0.522 4.992 4.470 0.001 0.000 0.286 23 S C -0.251 174.384 174.600 0.058 0.000 1.098 23 S CA -0.816 57.406 58.200 0.037 0.000 0.930 23 S CB 1.535 64.722 63.200 -0.022 0.000 1.070 23 S HN 0.704 nan 8.310 nan 0.000 0.480 24 N N -0.588 118.143 118.700 0.051 0.000 2.725 24 N HA -0.152 4.589 4.740 0.001 0.000 0.256 24 N C -0.523 175.034 175.510 0.078 0.000 1.087 24 N CA 0.862 53.942 53.050 0.050 0.000 0.690 24 N CB -1.734 36.769 38.487 0.026 0.000 0.891 24 N HN 1.560 nan 8.380 nan 0.000 0.553 25 V N -2.859 117.138 119.914 0.139 0.000 3.202 25 V HA 0.755 4.876 4.120 0.001 0.000 0.306 25 V C -0.328 175.849 176.094 0.139 0.000 1.283 25 V CA -1.046 61.318 62.300 0.108 0.000 1.065 25 V CB 1.916 33.782 31.823 0.072 0.000 1.079 25 V HN 0.154 nan 8.190 nan 0.000 0.448 26 D N 0.860 121.293 120.400 0.055 0.000 2.210 26 D HA 0.495 5.136 4.640 0.001 0.000 0.249 26 D C 0.821 177.104 176.300 -0.028 0.000 1.062 26 D CA -0.471 53.562 54.000 0.054 0.000 0.891 26 D CB 1.737 42.551 40.800 0.023 0.000 1.186 26 D HN 0.659 nan 8.370 nan 0.000 0.432 27 L N 3.040 124.286 121.223 0.040 0.000 1.997 27 L HA -0.255 4.086 4.340 0.001 0.000 0.216 27 L C 1.984 178.758 176.870 -0.159 0.000 1.074 27 L CA 2.353 57.111 54.840 -0.136 0.000 0.763 27 L CB -1.026 41.056 42.059 0.039 0.000 0.890 27 L HN 0.569 nan 8.230 nan 0.000 0.434 28 A N -0.335 122.451 122.820 -0.056 0.000 1.893 28 A HA -0.442 3.878 4.320 0.001 0.000 0.222 28 A C 2.493 180.029 177.584 -0.081 0.000 1.309 28 A CA 3.416 55.422 52.037 -0.051 0.000 0.681 28 A CB -1.174 17.811 19.000 -0.024 0.000 0.842 28 A HN 0.700 nan 8.150 nan 0.000 0.468 29 M N -0.602 118.949 119.600 -0.083 0.000 2.144 29 M HA -0.170 4.311 4.480 0.001 0.000 0.260 29 M C 2.166 178.402 176.300 -0.106 0.000 1.067 29 M CA 2.188 57.441 55.300 -0.078 0.000 1.095 29 M CB -0.300 32.265 32.600 -0.058 0.000 1.365 29 M HN 0.491 nan 8.290 nan 0.000 0.406 30 A N 0.422 123.104 122.820 -0.231 0.000 1.851 30 A HA -0.250 4.071 4.320 0.001 0.000 0.216 30 A C 1.868 179.471 177.584 0.031 0.000 1.195 30 A CA 2.347 54.259 52.037 -0.210 0.000 0.622 30 A CB -1.295 17.242 19.000 -0.772 0.000 0.831 30 A HN 0.704 nan 8.150 nan 0.000 0.444 31 N N -0.133 118.533 118.700 -0.056 0.000 2.039 31 N HA -0.141 4.600 4.740 0.001 0.000 0.193 31 N C 1.858 177.292 175.510 -0.128 0.000 1.044 31 N CA 2.120 55.032 53.050 -0.230 0.000 0.847 31 N CB -0.328 37.992 38.487 -0.277 0.000 1.030 31 N HN 0.347 nan 8.380 nan 0.000 0.422 32 S N 0.310 115.958 115.700 -0.087 0.000 2.408 32 S HA -0.242 4.229 4.470 0.001 0.000 0.241 32 S C 1.729 176.310 174.600 -0.033 0.000 1.080 32 S CA 1.569 59.737 58.200 -0.054 0.000 1.109 32 S CB -0.817 62.359 63.200 -0.039 0.000 0.966 32 S HN 0.423 nan 8.310 nan 0.000 0.449 33 L N 2.343 123.557 121.223 -0.015 0.000 1.961 33 L HA -0.086 4.255 4.340 0.001 0.000 0.210 33 L C 2.354 179.239 176.870 0.026 0.000 1.072 33 L CA 2.291 57.143 54.840 0.020 0.000 0.749 33 L CB -1.175 40.915 42.059 0.052 0.000 0.889 33 L HN 0.304 nan 8.230 nan 0.000 0.432 34 R N -0.336 120.182 120.500 0.029 0.000 2.191 34 R HA -0.314 4.027 4.340 0.001 0.000 0.248 34 R C 2.287 178.577 176.300 -0.016 0.000 1.127 34 R CA 2.870 58.975 56.100 0.009 0.000 0.943 34 R CB -0.451 29.774 30.300 -0.125 0.000 0.891 34 R HN 0.492 nan 8.270 nan 0.000 0.439 35 R N -0.038 120.430 120.500 -0.052 0.000 2.082 35 R HA -0.123 4.218 4.340 0.001 0.000 0.234 35 R C 2.457 178.756 176.300 -0.002 0.000 1.136 35 R CA 1.951 58.030 56.100 -0.035 0.000 0.935 35 R CB -0.916 29.355 30.300 -0.048 0.000 0.842 35 R HN 0.152 nan 8.270 nan 0.000 0.430 36 V N 1.937 121.852 119.914 0.002 0.000 2.313 36 V HA -0.344 3.777 4.120 0.001 0.000 0.253 36 V C 2.502 178.614 176.094 0.031 0.000 1.070 36 V CA 2.165 64.474 62.300 0.016 0.000 1.057 36 V CB -0.599 31.233 31.823 0.015 0.000 0.653 36 V HN 0.343 nan 8.190 nan 0.000 0.450 37 M N -0.876 118.747 119.600 0.038 0.000 2.067 37 M HA -0.149 4.332 4.480 0.001 0.000 0.260 37 M C 2.211 178.541 176.300 0.051 0.000 1.069 37 M CA 2.127 57.458 55.300 0.052 0.000 1.117 37 M CB -0.567 32.075 32.600 0.070 0.000 1.334 37 M HN 0.265 nan 8.290 nan 0.000 0.407 38 I N 0.216 120.811 120.570 0.042 0.000 2.068 38 I HA -0.308 3.863 4.170 0.001 0.000 0.238 38 I C 2.458 178.609 176.117 0.057 0.000 1.046 38 I CA 1.856 63.182 61.300 0.043 0.000 1.306 38 I CB -0.618 37.398 38.000 0.026 0.000 1.023 38 I HN 0.314 nan 8.210 nan 0.000 0.399 39 A N -0.651 122.200 122.820 0.052 0.000 2.167 39 A HA 0.093 4.413 4.320 0.001 0.000 0.208 39 A C 1.742 179.369 177.584 0.070 0.000 1.198 39 A CA 0.100 52.178 52.037 0.068 0.000 0.863 39 A CB -0.024 19.010 19.000 0.058 0.000 0.904 39 A HN 0.424 nan 8.150 nan 0.000 0.484 40 E N -0.359 119.873 120.200 0.052 0.000 2.501 40 E HA 0.271 4.622 4.350 0.001 0.000 0.201 40 E C -0.619 176.010 176.600 0.048 0.000 1.016 40 E CA -0.229 56.199 56.400 0.047 0.000 0.920 40 E CB 0.500 30.218 29.700 0.030 0.000 1.023 40 E HN 0.510 nan 8.360 nan 0.000 0.474 41 I N 3.495 124.097 120.570 0.053 0.000 2.379 41 I HA 0.134 4.305 4.170 0.001 0.000 0.290 41 I C -2.257 173.886 176.117 0.042 0.000 1.063 41 I CA -2.232 59.096 61.300 0.046 0.000 1.351 41 I CB 0.559 38.587 38.000 0.048 0.000 1.410 41 I HN -0.294 nan 8.210 nan 0.000 0.505 42 P HA 0.065 nan 4.420 nan 0.000 0.264 42 P C -0.554 176.728 177.300 -0.031 0.000 1.183 42 P CA 0.431 63.503 63.100 -0.047 0.000 0.763 42 P CB 0.650 32.299 31.700 -0.085 0.000 0.807 43 T N 1.726 116.259 114.554 -0.034 0.000 2.647 43 T HA 0.616 4.966 4.350 0.001 0.000 0.295 43 T C -1.106 173.649 174.700 0.092 0.000 1.126 43 T CA -0.577 61.563 62.100 0.067 0.000 1.040 43 T CB 0.750 69.732 68.868 0.190 0.000 1.472 43 T HN 0.263 nan 8.240 nan 0.000 0.500 44 L N 0.312 121.639 121.223 0.173 0.000 2.388 44 L HA 0.919 5.259 4.340 0.001 0.000 0.264 44 L C -1.533 175.479 176.870 0.237 0.000 0.998 44 L CA -0.471 54.486 54.840 0.196 0.000 0.817 44 L CB 1.587 43.690 42.059 0.074 0.000 1.338 44 L HN 0.982 nan 8.230 nan 0.000 0.414 45 A N 3.866 126.844 122.820 0.263 0.000 2.586 45 A HA 0.514 4.835 4.320 0.001 0.000 0.291 45 A C -1.285 176.316 177.584 0.029 0.000 1.062 45 A CA -0.674 51.380 52.037 0.029 0.000 0.666 45 A CB 0.761 19.588 19.000 -0.289 0.000 1.281 45 A HN 0.638 nan 8.150 nan 0.000 0.421 46 I N 1.138 121.669 120.570 -0.064 0.000 2.587 46 I HA 0.097 4.268 4.170 0.001 0.000 0.284 46 I C 0.315 176.399 176.117 -0.055 0.000 1.134 46 I CA 0.882 62.156 61.300 -0.043 0.000 1.410 46 I CB 0.595 38.558 38.000 -0.062 0.000 1.392 46 I HN 0.795 nan 8.210 nan 0.000 0.545 47 D N 3.628 124.043 120.400 0.026 0.000 2.599 47 D HA 0.157 4.797 4.640 0.001 0.000 0.249 47 D C -0.441 175.885 176.300 0.043 0.000 1.313 47 D CA 0.089 54.129 54.000 0.066 0.000 0.815 47 D CB 0.603 41.562 40.800 0.264 0.000 1.077 47 D HN 0.355 nan 8.370 nan 0.000 0.492 48 S N 0.080 115.782 115.700 0.004 0.000 2.481 48 S HA 0.300 4.771 4.470 0.001 0.000 0.262 48 S C -1.535 173.057 174.600 -0.015 0.000 1.061 48 S CA -0.592 57.601 58.200 -0.010 0.000 1.039 48 S CB 0.505 63.676 63.200 -0.047 0.000 1.170 48 S HN -0.055 nan 8.310 nan 0.000 0.437 49 V N 4.428 124.340 119.914 -0.003 0.000 2.483 49 V HA 0.530 4.651 4.120 0.001 0.000 0.295 49 V C 0.475 176.570 176.094 0.002 0.000 1.035 49 V CA -0.493 61.806 62.300 -0.002 0.000 0.896 49 V CB 1.788 33.613 31.823 0.004 0.000 0.986 49 V HN 0.878 nan 8.190 nan 0.000 0.447 50 E N 2.472 122.672 120.200 0.001 0.000 3.105 50 E HA 0.250 4.601 4.350 0.001 0.000 0.219 50 E C -0.491 176.110 176.600 0.002 0.000 1.064 50 E CA -0.328 56.075 56.400 0.005 0.000 1.342 50 E CB 1.120 30.825 29.700 0.010 0.000 1.295 50 E HN 0.611 nan 8.360 nan 0.000 0.438 51 V N 2.386 122.300 119.914 -0.000 0.000 2.915 51 V HA -0.237 3.884 4.120 0.001 0.000 0.289 51 V C 1.508 177.597 176.094 -0.008 0.000 1.067 51 V CA 1.287 63.583 62.300 -0.006 0.000 1.238 51 V CB -0.185 31.637 31.823 -0.002 0.000 0.809 51 V HN 0.584 nan 8.190 nan 0.000 0.449 52 E N 3.415 123.606 120.200 -0.015 0.000 2.045 52 E HA -0.003 4.348 4.350 0.001 0.000 0.190 52 E C 0.415 176.999 176.600 -0.027 0.000 0.968 52 E CA 1.108 57.498 56.400 -0.017 0.000 0.813 52 E CB 0.488 30.177 29.700 -0.018 0.000 0.780 52 E HN 0.761 nan 8.360 nan 0.000 0.455 53 T N 0.337 114.866 114.554 -0.041 0.000 2.912 53 T HA 0.424 4.775 4.350 0.001 0.000 0.299 53 T C -1.276 173.387 174.700 -0.062 0.000 1.052 53 T CA -0.862 61.205 62.100 -0.056 0.000 0.996 53 T CB 1.578 70.398 68.868 -0.081 0.000 1.070 53 T HN 0.153 nan 8.240 nan 0.000 0.465 54 N N 0.219 118.886 118.700 -0.056 0.000 2.406 54 N HA 0.455 5.196 4.740 0.001 0.000 0.283 54 N C -0.455 175.027 175.510 -0.047 0.000 1.074 54 N CA -0.628 52.391 53.050 -0.052 0.000 0.916 54 N CB 1.692 40.160 38.487 -0.031 0.000 1.639 54 N HN 0.455 nan 8.380 nan 0.000 0.485 55 T N 0.247 114.770 114.554 -0.052 0.000 3.144 55 T HA 0.181 4.532 4.350 0.001 0.000 0.290 55 T C 0.180 174.865 174.700 -0.026 0.000 0.966 55 T CA -0.069 62.009 62.100 -0.038 0.000 0.907 55 T CB -0.101 68.739 68.868 -0.047 0.000 1.152 55 T HN 0.567 nan 8.240 nan 0.000 0.532 56 T N 1.672 116.207 114.554 -0.032 0.000 2.619 56 T HA 0.174 4.525 4.350 0.001 0.000 0.330 56 T C 1.704 176.395 174.700 -0.015 0.000 1.037 56 T CA -0.337 61.744 62.100 -0.032 0.000 1.005 56 T CB 0.613 69.449 68.868 -0.054 0.000 1.084 56 T HN -0.026 nan 8.240 nan 0.000 0.521 57 V N -0.483 119.420 119.914 -0.018 0.000 3.590 57 V HA 0.164 4.285 4.120 0.001 0.000 0.265 57 V C 0.571 176.686 176.094 0.034 0.000 1.239 57 V CA 0.265 62.570 62.300 0.007 0.000 1.117 57 V CB -0.532 31.293 31.823 0.004 0.000 0.818 57 V HN 0.529 nan 8.190 nan 0.000 0.451 58 L N 1.895 123.112 121.223 -0.010 0.000 2.281 58 L HA 0.579 4.920 4.340 0.001 0.000 0.285 58 L C 0.663 177.590 176.870 0.095 0.000 1.074 58 L CA 0.244 55.087 54.840 0.005 0.000 0.817 58 L CB 0.737 42.635 42.059 -0.269 0.000 1.168 58 L HN 0.261 nan 8.230 nan 0.000 0.434 59 A N 3.474 126.431 122.820 0.228 0.000 2.406 59 A HA 0.134 4.455 4.320 0.001 0.000 0.243 59 A C 1.205 178.875 177.584 0.144 0.000 1.082 59 A CA -0.338 51.788 52.037 0.149 0.000 0.786 59 A CB 0.242 19.318 19.000 0.127 0.000 1.029 59 A HN 0.855 nan 8.150 nan 0.000 0.495 60 D N 1.153 121.601 120.400 0.080 0.000 2.321 60 D HA -0.258 4.383 4.640 0.001 0.000 0.194 60 D C 1.674 178.032 176.300 0.096 0.000 1.013 60 D CA 2.043 56.081 54.000 0.063 0.000 0.863 60 D CB -0.291 40.532 40.800 0.037 0.000 1.011 60 D HN 0.867 nan 8.370 nan 0.000 0.457 61 E N 0.927 121.181 120.200 0.091 0.000 2.333 61 E HA -0.205 4.146 4.350 0.001 0.000 0.200 61 E C 2.100 178.814 176.600 0.191 0.000 1.010 61 E CA 0.656 57.115 56.400 0.098 0.000 0.841 61 E CB -0.940 28.786 29.700 0.043 0.000 0.757 61 E HN 0.525 nan 8.360 nan 0.000 0.508 62 F N 1.326 121.294 119.950 0.030 0.000 2.037 62 F HA -0.111 4.416 4.527 0.001 0.000 0.291 62 F C 2.490 178.323 175.800 0.055 0.000 1.137 62 F CA 0.848 58.879 58.000 0.052 0.000 1.178 62 F CB -0.027 38.987 39.000 0.024 0.000 0.995 62 F HN -0.140 nan 8.300 nan 0.000 0.472 63 I N 0.931 121.599 120.570 0.164 0.000 2.113 63 I HA -0.412 3.758 4.170 0.001 0.000 0.242 63 I C 2.776 178.921 176.117 0.046 0.000 1.064 63 I CA 1.359 62.650 61.300 -0.014 0.000 1.320 63 I CB -1.087 36.888 38.000 -0.043 0.000 1.028 63 I HN 0.277 nan 8.210 nan 0.000 0.406 64 A N 0.034 122.906 122.820 0.086 0.000 1.927 64 A HA -0.339 3.982 4.320 0.001 0.000 0.220 64 A C 2.325 179.976 177.584 0.110 0.000 1.185 64 A CA 2.345 54.427 52.037 0.075 0.000 0.639 64 A CB -1.370 17.677 19.000 0.079 0.000 0.820 64 A HN 0.648 nan 8.150 nan 0.000 0.451 65 H N -0.424 118.688 119.070 0.071 0.000 2.326 65 H HA -0.099 4.458 4.556 0.001 0.000 0.301 65 H C 2.380 177.721 175.328 0.023 0.000 1.081 65 H CA 1.413 57.497 56.048 0.060 0.000 1.334 65 H CB -0.016 29.815 29.762 0.116 0.000 1.385 65 H HN 0.501 nan 8.280 nan 0.000 0.504 66 R N 0.566 121.003 120.500 -0.106 0.000 2.082 66 R HA -0.135 4.205 4.340 0.001 0.000 0.234 66 R C 2.743 178.930 176.300 -0.189 0.000 1.136 66 R CA 1.389 57.351 56.100 -0.231 0.000 0.935 66 R CB -0.719 29.490 30.300 -0.152 0.000 0.842 66 R HN 0.323 nan 8.270 nan 0.000 0.430 67 L N 0.637 121.793 121.223 -0.112 0.000 2.123 67 L HA -0.249 4.092 4.340 0.001 0.000 0.217 67 L C 2.611 179.405 176.870 -0.127 0.000 1.081 67 L CA 1.694 56.477 54.840 -0.095 0.000 0.772 67 L CB -1.209 40.815 42.059 -0.058 0.000 0.890 67 L HN 0.473 nan 8.230 nan 0.000 0.437 68 G N 0.092 108.799 108.800 -0.156 0.000 2.421 68 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 68 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 68 G C 1.460 176.185 174.900 -0.292 0.000 1.171 68 G CA 0.611 45.573 45.100 -0.230 0.000 0.775 68 G HN 0.198 nan 8.290 nan 0.000 0.543 69 L N 0.955 121.999 121.223 -0.299 0.000 2.141 69 L HA 0.149 4.489 4.340 0.001 0.000 0.209 69 L C 1.433 178.196 176.870 -0.178 0.000 1.094 69 L CA 0.291 54.972 54.840 -0.265 0.000 0.763 69 L CB -0.492 41.407 42.059 -0.267 0.000 0.908 69 L HN 0.139 nan 8.230 nan 0.000 0.437 70 I N 3.435 123.915 120.570 -0.150 0.000 3.076 70 I HA -0.065 4.106 4.170 0.001 0.000 0.287 70 I C -1.611 174.459 176.117 -0.077 0.000 1.204 70 I CA -1.032 60.212 61.300 -0.093 0.000 1.370 70 I CB -0.312 37.643 38.000 -0.076 0.000 1.444 70 I HN 0.048 nan 8.210 nan 0.000 0.549 71 P HA 0.091 nan 4.420 nan 0.000 0.265 71 P C -0.855 176.441 177.300 -0.006 0.000 1.193 71 P CA 0.193 63.275 63.100 -0.031 0.000 0.765 71 P CB 0.955 32.646 31.700 -0.015 0.000 0.823 72 L N 1.562 122.789 121.223 0.007 0.000 2.341 72 L HA 0.406 4.747 4.340 0.001 0.000 0.267 72 L C 0.523 177.420 176.870 0.045 0.000 1.009 72 L CA -1.208 53.648 54.840 0.027 0.000 0.819 72 L CB 1.650 43.718 42.059 0.016 0.000 1.323 72 L HN 0.277 nan 8.230 nan 0.000 0.425 73 Q N 1.205 121.045 119.800 0.067 0.000 2.361 73 Q HA 0.299 4.640 4.340 0.001 0.000 0.276 73 Q C -0.541 175.491 176.000 0.052 0.000 1.022 73 Q CA 0.290 56.137 55.803 0.074 0.000 0.898 73 Q CB 0.889 29.704 28.738 0.129 0.000 1.246 73 Q HN 0.574 nan 8.270 nan 0.000 0.410 74 S N 3.072 118.799 115.700 0.045 0.000 2.630 74 S HA 0.190 4.661 4.470 0.001 0.000 0.173 74 S C 0.200 174.814 174.600 0.023 0.000 1.048 74 S CA -0.512 57.706 58.200 0.030 0.000 1.172 74 S CB -0.392 62.828 63.200 0.035 0.000 1.638 74 S HN 0.792 nan 8.310 nan 0.000 0.429 75 M N 1.297 120.912 119.600 0.026 0.000 2.325 75 M HA 0.174 4.655 4.480 0.001 0.000 0.265 75 M C 0.229 176.535 176.300 0.011 0.000 1.094 75 M CA 1.404 56.716 55.300 0.020 0.000 1.161 75 M CB 0.226 32.841 32.600 0.024 0.000 1.358 75 M HN 0.243 nan 8.290 nan 0.000 0.446 76 D N 0.949 121.356 120.400 0.011 0.000 2.325 76 D HA 0.020 4.661 4.640 0.001 0.000 0.234 76 D C 1.696 177.989 176.300 -0.011 0.000 1.122 76 D CA 0.116 54.118 54.000 0.004 0.000 0.850 76 D CB 0.114 40.920 40.800 0.010 0.000 0.921 76 D HN 0.327 nan 8.370 nan 0.000 0.513 77 I N 1.546 122.104 120.570 -0.020 0.000 2.181 77 I HA -0.292 3.879 4.170 0.001 0.000 0.247 77 I C 1.723 177.799 176.117 -0.069 0.000 1.081 77 I CA 1.464 62.732 61.300 -0.052 0.000 1.340 77 I CB -0.533 37.431 38.000 -0.060 0.000 1.036 77 I HN 0.132 nan 8.210 nan 0.000 0.417 78 E N 0.290 120.464 120.200 -0.043 0.000 2.526 78 E HA -0.203 4.147 4.350 0.001 0.000 0.205 78 E C 0.815 177.402 176.600 -0.021 0.000 1.104 78 E CA 0.280 56.660 56.400 -0.032 0.000 0.899 78 E CB -0.211 29.482 29.700 -0.011 0.000 0.838 78 E HN 0.690 nan 8.360 nan 0.000 0.564 79 Q N 0.202 119.987 119.800 -0.025 0.000 2.227 79 Q HA 0.277 4.618 4.340 0.001 0.000 0.332 79 Q C -0.594 175.398 176.000 -0.014 0.000 0.878 79 Q CA -0.282 55.515 55.803 -0.010 0.000 1.120 79 Q CB 0.348 29.086 28.738 -0.001 0.000 1.315 79 Q HN 0.009 nan 8.270 nan 0.000 0.414 80 L N 0.893 122.094 121.223 -0.036 0.000 2.492 80 L HA 0.380 4.721 4.340 0.001 0.000 0.259 80 L C -0.714 176.122 176.870 -0.057 0.000 1.229 80 L CA -0.053 54.765 54.840 -0.036 0.000 0.903 80 L CB 1.234 43.264 42.059 -0.049 0.000 1.114 80 L HN 0.232 nan 8.230 nan 0.000 0.494 81 E N 1.943 122.145 120.200 0.003 0.000 2.739 81 E HA -0.152 4.199 4.350 0.001 0.000 0.278 81 E C -0.892 175.739 176.600 0.052 0.000 0.978 81 E CA 0.935 57.367 56.400 0.054 0.000 0.978 81 E CB 0.263 30.019 29.700 0.094 0.000 0.982 81 E HN 0.381 nan 8.360 nan 0.000 0.469 82 Y N 1.672 121.951 120.300 -0.034 0.000 2.544 82 Y HA -0.088 4.463 4.550 0.001 0.000 0.330 82 Y C 1.747 177.623 175.900 -0.039 0.000 1.136 82 Y CA 0.292 58.357 58.100 -0.059 0.000 1.417 82 Y CB 0.664 39.069 38.460 -0.091 0.000 1.229 82 Y HN 0.515 nan 8.280 nan 0.000 0.532 83 S N 2.748 118.522 115.700 0.123 0.000 2.406 83 S HA -0.386 4.085 4.470 0.001 0.000 0.242 83 S C 1.842 176.473 174.600 0.051 0.000 1.079 83 S CA 2.184 60.436 58.200 0.087 0.000 1.133 83 S CB -0.483 62.763 63.200 0.077 0.000 1.005 83 S HN 0.833 nan 8.310 nan 0.000 0.443 84 R N 1.450 121.971 120.500 0.036 0.000 2.417 84 R HA -0.060 4.281 4.340 0.001 0.000 0.220 84 R C 0.341 176.596 176.300 -0.076 0.000 1.128 84 R CA 1.665 57.746 56.100 -0.031 0.000 1.048 84 R CB -0.384 29.877 30.300 -0.065 0.000 0.835 84 R HN 0.332 nan 8.270 nan 0.000 0.483 85 D N -0.783 119.590 120.400 -0.046 0.000 2.480 85 D HA 0.034 4.674 4.640 0.001 0.000 0.243 85 D C -0.283 175.938 176.300 -0.132 0.000 1.120 85 D CA -0.127 53.807 54.000 -0.111 0.000 0.835 85 D CB 0.235 41.014 40.800 -0.035 0.000 1.204 85 D HN 0.218 nan 8.370 nan 0.000 0.513 86 C N 2.192 121.484 119.300 -0.012 0.000 2.555 86 C HA 0.191 4.651 4.460 0.001 0.000 0.385 86 C C 1.551 176.589 174.990 0.080 0.000 1.296 86 C CA -0.455 58.619 59.018 0.094 0.000 1.757 86 C CB -1.865 25.942 27.740 0.112 0.000 2.445 86 C HN 0.119 nan 8.230 nan 0.000 0.571 87 F N 3.975 123.937 119.950 0.020 0.000 2.608 87 F HA -0.019 4.509 4.527 0.002 0.000 0.293 87 F C 1.896 177.703 175.800 0.013 0.000 1.163 87 F CA 0.365 58.373 58.000 0.014 0.000 1.488 87 F CB -1.303 37.702 39.000 0.008 0.000 1.116 87 F HN 0.767 nan 8.300 nan 0.000 0.613 88 C N -0.130 119.266 119.300 0.161 0.000 2.369 88 C HA 0.359 4.819 4.460 0.001 0.000 0.358 88 C C 0.652 175.684 174.990 0.069 0.000 1.274 88 C CA -1.555 57.521 59.018 0.097 0.000 1.935 88 C CB 0.344 28.121 27.740 0.061 0.000 2.431 88 C HN 0.529 nan 8.230 nan 0.000 0.545 89 E N 2.859 123.092 120.200 0.055 0.000 2.603 89 E HA -0.051 4.300 4.350 0.001 0.000 0.242 89 E C 0.697 177.336 176.600 0.065 0.000 1.083 89 E CA 1.345 57.775 56.400 0.049 0.000 0.950 89 E CB -0.057 29.666 29.700 0.038 0.000 0.952 89 E HN 0.953 nan 8.360 nan 0.000 0.498 90 D N 2.813 123.265 120.400 0.088 0.000 3.429 90 D HA -0.306 4.335 4.640 0.001 0.000 0.200 90 D C -0.485 175.976 176.300 0.268 0.000 1.351 90 D CA 2.711 56.803 54.000 0.154 0.000 2.227 90 D CB -0.991 39.922 40.800 0.188 0.000 1.277 90 D HN 1.015 nan 8.370 nan 0.000 0.455 91 H N -2.638 116.451 119.070 0.033 0.000 2.893 91 H HA 0.490 5.045 4.556 -0.001 0.000 0.251 91 H C -0.865 174.484 175.328 0.034 0.000 1.388 91 H CA -0.704 55.364 56.048 0.035 0.000 1.321 91 H CB 0.325 30.108 29.762 0.034 0.000 1.828 91 H HN 0.660 nan 8.280 nan 0.000 0.455 92 C N 0.332 119.617 119.300 -0.025 0.000 3.306 92 C HA 0.377 4.838 4.460 0.001 0.000 0.335 92 C C 0.924 175.924 174.990 0.018 0.000 1.382 92 C CA -0.165 58.797 59.018 -0.093 0.000 1.254 92 C CB 1.308 29.017 27.740 -0.052 0.000 1.555 92 C HN 1.013 nan 8.230 nan 0.000 0.463 93 D N 0.255 120.655 120.400 0.000 0.000 2.239 93 D HA -0.217 4.424 4.640 0.001 0.000 0.202 93 D C 1.458 177.775 176.300 0.028 0.000 0.993 93 D CA 1.646 55.659 54.000 0.021 0.000 0.874 93 D CB -0.108 40.696 40.800 0.006 0.000 0.922 93 D HN 0.694 nan 8.370 nan 0.000 0.464 94 K N 0.305 120.723 120.400 0.029 0.000 2.555 94 K HA -0.065 4.256 4.320 0.001 0.000 0.193 94 K C 1.395 178.023 176.600 0.046 0.000 1.032 94 K CA 0.741 57.050 56.287 0.036 0.000 1.004 94 K CB 0.099 32.624 32.500 0.043 0.000 0.804 94 K HN 0.389 nan 8.250 nan 0.000 0.496 95 C N -2.893 116.441 119.300 0.057 0.000 4.095 95 C HA 0.338 4.799 4.460 0.001 0.000 0.327 95 C C -0.036 174.992 174.990 0.064 0.000 1.811 95 C CA -0.285 58.768 59.018 0.057 0.000 1.785 95 C CB -0.345 27.444 27.740 0.082 0.000 3.120 95 C HN 0.156 nan 8.230 nan 0.000 0.621 96 S N -0.029 115.724 115.700 0.089 0.000 2.596 96 S HA 0.822 5.292 4.470 0.001 0.000 0.270 96 S C -1.359 173.289 174.600 0.080 0.000 1.155 96 S CA -0.411 57.847 58.200 0.098 0.000 0.827 96 S CB 1.590 64.898 63.200 0.181 0.000 1.130 96 S HN 0.582 nan 8.310 nan 0.000 0.467 97 V N 1.405 121.350 119.914 0.052 0.000 2.555 97 V HA 0.664 4.785 4.120 0.001 0.000 0.302 97 V C -0.548 175.565 176.094 0.031 0.000 1.038 97 V CA -0.660 61.653 62.300 0.023 0.000 0.887 97 V CB 1.638 33.451 31.823 -0.016 0.000 0.991 97 V HN 0.849 nan 8.190 nan 0.000 0.434 98 V N 5.481 125.413 119.914 0.030 0.000 2.513 98 V HA 0.578 4.699 4.120 0.001 0.000 0.299 98 V C -0.288 175.811 176.094 0.008 0.000 1.035 98 V CA -0.551 61.771 62.300 0.036 0.000 0.889 98 V CB 1.754 33.617 31.823 0.066 0.000 0.988 98 V HN 0.588 nan 8.190 nan 0.000 0.440 99 L N 2.940 124.166 121.223 0.005 0.000 2.370 99 L HA 0.695 5.036 4.340 0.001 0.000 0.266 99 L C -0.128 176.745 176.870 0.005 0.000 1.002 99 L CA -0.334 54.505 54.840 -0.002 0.000 0.818 99 L CB 2.613 44.666 42.059 -0.009 0.000 1.325 99 L HN 0.606 nan 8.230 nan 0.000 0.418 100 T N 1.950 116.509 114.554 0.008 0.000 2.940 100 T HA 0.791 5.142 4.350 0.001 0.000 0.288 100 T C -1.204 173.501 174.700 0.008 0.000 1.045 100 T CA -0.548 61.558 62.100 0.009 0.000 1.018 100 T CB 2.391 71.267 68.868 0.013 0.000 1.151 100 T HN 0.340 nan 8.240 nan 0.000 0.529 101 L N 1.659 122.885 121.223 0.006 0.000 2.641 101 L HA 0.412 4.753 4.340 0.001 0.000 0.261 101 L C -1.806 175.066 176.870 0.002 0.000 0.926 101 L CA -0.163 54.681 54.840 0.006 0.000 0.917 101 L CB 1.889 43.946 42.059 -0.004 0.000 1.361 101 L HN 0.678 nan 8.230 nan 0.000 0.417 102 Q N 3.652 123.460 119.800 0.013 0.000 2.315 102 Q HA 0.939 5.280 4.340 0.001 0.000 0.273 102 Q C -1.410 174.609 176.000 0.032 0.000 1.053 102 Q CA -0.894 54.917 55.803 0.012 0.000 0.817 102 Q CB 2.736 31.487 28.738 0.022 0.000 1.326 102 Q HN 0.810 nan 8.270 nan 0.000 0.423 103 A N 2.442 125.277 122.820 0.026 0.000 2.520 103 A HA 0.846 5.167 4.320 0.001 0.000 0.298 103 A C -2.019 175.628 177.584 0.105 0.000 1.051 103 A CA -0.476 51.600 52.037 0.066 0.000 0.690 103 A CB 1.405 20.424 19.000 0.032 0.000 1.281 103 A HN 0.714 nan 8.150 nan 0.000 0.402 104 F N 1.129 121.079 119.950 0.001 0.000 2.581 104 F HA 0.563 5.091 4.527 0.002 0.000 0.311 104 F C 0.760 176.561 175.800 0.000 0.000 1.113 104 F CA -0.799 57.201 58.000 -0.000 0.000 0.935 104 F CB 2.000 41.002 39.000 0.003 0.000 1.232 104 F HN 0.824 nan 8.300 nan 0.000 0.445 105 G N 3.496 112.628 108.800 0.554 0.000 2.821 105 G HA2 0.120 4.081 3.960 0.001 0.000 0.289 105 G HA3 0.120 4.081 3.960 0.001 0.000 0.289 105 G C 0.156 175.071 174.900 0.025 0.000 0.771 105 G CA -0.017 45.212 45.100 0.214 0.000 1.908 105 G HN 0.840 nan 8.290 nan 0.000 0.539 106 E N 1.534 121.703 120.200 -0.052 0.000 2.075 106 E HA -0.009 4.341 4.350 0.001 0.000 0.190 106 E C 1.974 178.529 176.600 -0.076 0.000 0.969 106 E CA 0.448 56.756 56.400 -0.154 0.000 0.815 106 E CB 0.154 29.770 29.700 -0.140 0.000 0.776 106 E HN 0.491 nan 8.360 nan 0.000 0.457 107 S N 0.762 116.445 115.700 -0.029 0.000 2.537 107 S HA 0.016 4.487 4.470 0.001 0.000 0.286 107 S C 0.589 175.183 174.600 -0.008 0.000 1.299 107 S CA -0.254 57.937 58.200 -0.014 0.000 1.067 107 S CB 1.160 64.363 63.200 0.005 0.000 0.864 107 S HN 0.211 nan 8.310 nan 0.000 0.494 108 E N 1.634 121.827 120.200 -0.011 0.000 2.335 108 E HA 0.035 4.386 4.350 0.001 0.000 0.191 108 E C -0.225 176.376 176.600 0.002 0.000 1.150 108 E CA -0.029 56.368 56.400 -0.005 0.000 1.001 108 E CB -0.222 29.473 29.700 -0.009 0.000 1.127 108 E HN 0.803 nan 8.360 nan 0.000 0.462 109 S N -0.683 115.021 115.700 0.006 0.000 2.564 109 S HA 0.110 4.581 4.470 0.001 0.000 0.141 109 S C -0.444 174.164 174.600 0.013 0.000 1.474 109 S CA -0.735 57.470 58.200 0.009 0.000 1.236 109 S CB 0.641 63.846 63.200 0.008 0.000 1.481 109 S HN 0.006 nan 8.310 nan 0.000 0.397 110 T N 1.976 116.538 114.554 0.013 0.000 0.844 110 T HA -0.146 4.205 4.350 0.001 0.000 0.740 110 T C -0.015 174.695 174.700 0.017 0.000 0.987 110 T CA 1.174 63.280 62.100 0.010 0.000 3.913 110 T CB -1.005 67.865 68.868 0.004 0.000 2.211 110 T HN 0.799 nan 8.240 nan 0.000 0.385 111 T N 6.073 120.639 114.554 0.020 0.000 2.795 111 T HA 0.387 4.738 4.350 0.001 0.000 0.282 111 T C 0.633 175.334 174.700 0.003 0.000 0.980 111 T CA -0.796 61.323 62.100 0.033 0.000 1.012 111 T CB 0.836 69.735 68.868 0.052 0.000 0.936 111 T HN 0.565 nan 8.240 nan 0.000 0.457 112 N N 1.246 119.955 118.700 0.016 0.000 2.509 112 N HA 0.490 5.231 4.740 0.001 0.000 0.287 112 N C -0.986 174.456 175.510 -0.114 0.000 1.121 112 N CA -0.724 52.248 53.050 -0.130 0.000 0.977 112 N CB 1.463 39.801 38.487 -0.248 0.000 1.167 112 N HN 0.239 nan 8.380 nan 0.000 0.476 113 V N 3.030 122.788 119.914 -0.259 0.000 2.313 113 V HA 0.306 4.427 4.120 0.001 0.000 0.278 113 V C -1.007 174.950 176.094 -0.229 0.000 1.017 113 V CA -0.607 61.616 62.300 -0.129 0.000 0.823 113 V CB -0.439 31.323 31.823 -0.102 0.000 1.010 113 V HN 0.550 nan 8.190 nan 0.000 0.443 114 Y N 1.766 122.053 120.300 -0.021 0.000 2.528 114 Y HA 0.321 4.872 4.550 0.001 0.000 0.335 114 Y C 1.792 177.680 175.900 -0.020 0.000 1.093 114 Y CA -0.325 57.762 58.100 -0.023 0.000 1.134 114 Y CB 1.797 40.248 38.460 -0.016 0.000 1.253 114 Y HN 0.627 nan 8.280 nan 0.000 0.478 115 S N 0.749 116.537 115.700 0.147 0.000 2.420 115 S HA -0.307 4.164 4.470 0.001 0.000 0.237 115 S C 1.671 176.318 174.600 0.078 0.000 1.023 115 S CA 1.787 60.031 58.200 0.075 0.000 0.991 115 S CB -0.525 62.706 63.200 0.051 0.000 0.792 115 S HN 0.831 nan 8.310 nan 0.000 0.488 116 K N 1.425 121.884 120.400 0.097 0.000 2.057 116 K HA -0.146 4.175 4.320 0.001 0.000 0.207 116 K C 1.181 177.819 176.600 0.063 0.000 1.049 116 K CA 1.681 58.004 56.287 0.059 0.000 0.931 116 K CB -0.698 31.813 32.500 0.017 0.000 0.714 116 K HN 0.235 nan 8.250 nan 0.000 0.440 117 D N 1.327 121.777 120.400 0.083 0.000 2.417 117 D HA -0.059 4.582 4.640 0.001 0.000 0.225 117 D C 0.483 176.812 176.300 0.049 0.000 0.983 117 D CA 0.693 54.734 54.000 0.068 0.000 0.949 117 D CB -0.141 40.708 40.800 0.081 0.000 0.879 117 D HN 0.302 nan 8.370 nan 0.000 0.520 118 L N 0.583 121.834 121.223 0.047 0.000 2.417 118 L HA 0.203 4.544 4.340 0.001 0.000 0.268 118 L C 0.117 177.011 176.870 0.039 0.000 1.158 118 L CA -0.423 54.438 54.840 0.034 0.000 0.819 118 L CB 1.460 43.536 42.059 0.027 0.000 1.112 118 L HN -0.301 nan 8.230 nan 0.000 0.458 119 V N 3.681 123.611 119.914 0.027 0.000 2.531 119 V HA 0.384 4.505 4.120 0.001 0.000 0.301 119 V C 0.110 176.209 176.094 0.008 0.000 1.034 119 V CA -0.542 61.775 62.300 0.027 0.000 0.865 119 V CB 1.882 33.721 31.823 0.027 0.000 0.995 119 V HN 0.490 nan 8.190 nan 0.000 0.424 120 I N 4.257 124.824 120.570 -0.004 0.000 2.471 120 I HA 0.169 4.340 4.170 0.001 0.000 0.286 120 I C 0.743 176.855 176.117 -0.010 0.000 1.079 120 I CA 0.131 61.408 61.300 -0.038 0.000 1.398 120 I CB 1.502 39.438 38.000 -0.107 0.000 1.403 120 I HN 0.454 nan 8.210 nan 0.000 0.530 121 V N 3.586 123.498 119.914 -0.004 0.000 3.604 121 V HA 0.017 4.138 4.120 0.001 0.000 0.277 121 V C 0.878 176.977 176.094 0.009 0.000 1.399 121 V CA 0.046 62.351 62.300 0.008 0.000 1.034 121 V CB 0.127 31.959 31.823 0.015 0.000 0.824 121 V HN 0.831 nan 8.190 nan 0.000 0.439 122 S N 0.639 116.342 115.700 0.006 0.000 2.669 122 S HA 0.385 4.856 4.470 0.001 0.000 0.270 122 S C -0.189 174.412 174.600 0.000 0.000 1.225 122 S CA -0.437 57.769 58.200 0.010 0.000 0.991 122 S CB 1.100 64.314 63.200 0.024 0.000 0.987 122 S HN 0.364 nan 8.310 nan 0.000 0.552 123 N N -0.070 118.631 118.700 0.002 0.000 2.442 123 N HA 0.194 4.934 4.740 0.001 0.000 0.265 123 N C 0.413 175.922 175.510 -0.000 0.000 1.138 123 N CA -0.291 52.760 53.050 0.002 0.000 0.956 123 N CB 0.057 38.546 38.487 0.003 0.000 1.067 123 N HN 0.661 nan 8.380 nan 0.000 0.474 124 L N 3.069 124.291 121.223 -0.002 0.000 2.478 124 L HA 0.071 4.412 4.340 0.001 0.000 0.223 124 L C 0.723 177.596 176.870 0.006 0.000 1.140 124 L CA 0.089 54.926 54.840 -0.005 0.000 0.842 124 L CB -0.212 41.845 42.059 -0.003 0.000 0.953 124 L HN 0.704 nan 8.230 nan 0.000 0.452 125 M N 0.007 119.612 119.600 0.009 0.000 2.751 125 M HA -0.171 4.310 4.480 0.001 0.000 0.199 125 M C 0.840 177.148 176.300 0.014 0.000 0.550 125 M CA 1.022 56.328 55.300 0.010 0.000 0.640 125 M CB -2.635 29.970 32.600 0.008 0.000 2.351 125 M HN 0.476 nan 8.290 nan 0.000 0.613 126 G N 2.254 111.066 108.800 0.020 0.000 2.331 126 G HA2 -0.171 3.790 3.960 0.001 0.000 0.254 126 G HA3 -0.171 3.790 3.960 0.001 0.000 0.254 126 G C 0.029 174.944 174.900 0.025 0.000 0.879 126 G CA 0.656 45.771 45.100 0.025 0.000 1.287 126 G HN 1.071 nan 8.290 nan 0.000 0.383 127 R N -0.084 120.436 120.500 0.033 0.000 2.764 127 R HA 0.322 4.663 4.340 0.001 0.000 0.250 127 R C -0.831 175.499 176.300 0.050 0.000 1.122 127 R CA -1.265 54.854 56.100 0.032 0.000 1.022 127 R CB 0.494 30.805 30.300 0.019 0.000 1.266 127 R HN 0.089 nan 8.270 nan 0.000 0.454 128 N N 2.589 121.323 118.700 0.056 0.000 2.417 128 N HA 0.256 4.997 4.740 0.001 0.000 0.272 128 N C -0.630 174.923 175.510 0.072 0.000 1.304 128 N CA 0.622 53.724 53.050 0.086 0.000 0.906 128 N CB 0.190 38.713 38.487 0.061 0.000 1.135 128 N HN 0.601 nan 8.380 nan 0.000 0.483 129 I N -0.391 120.233 120.570 0.090 0.000 2.809 129 I HA 0.175 4.346 4.170 0.001 0.000 0.301 129 I C 0.511 176.598 176.117 -0.049 0.000 1.660 129 I CA -0.573 60.743 61.300 0.027 0.000 0.950 129 I CB 1.290 39.290 38.000 -0.000 0.000 1.388 129 I HN 0.535 nan 8.210 nan 0.000 0.569 130 G N 2.786 111.559 108.800 -0.045 0.000 2.337 130 G HA2 -0.242 3.718 3.960 0.001 0.000 0.290 130 G HA3 -0.242 3.718 3.960 0.001 0.000 0.290 130 G C -0.085 174.718 174.900 -0.161 0.000 1.003 130 G CA 0.440 45.484 45.100 -0.094 0.000 0.825 130 G HN 0.643 nan 8.290 nan 0.000 0.509 131 H N 0.128 119.205 119.070 0.012 0.000 2.519 131 H HA 0.316 4.874 4.556 0.002 0.000 0.316 131 H C -2.258 173.074 175.328 0.007 0.000 1.065 131 H CA -2.120 53.934 56.048 0.009 0.000 1.264 131 H CB 1.589 31.355 29.762 0.008 0.000 1.413 131 H HN 0.037 nan 8.280 nan 0.000 0.465 132 P HA -0.061 nan 4.420 nan 0.000 0.258 132 P C 0.218 177.561 177.300 0.072 0.000 1.172 132 P CA 0.565 63.711 63.100 0.078 0.000 0.762 132 P CB 0.279 32.021 31.700 0.070 0.000 0.764 133 I N 5.151 125.750 120.570 0.048 0.000 2.416 133 I HA 0.200 4.371 4.170 0.001 0.000 0.288 133 I C 0.659 176.789 176.117 0.022 0.000 1.051 133 I CA 0.029 61.349 61.300 0.034 0.000 1.375 133 I CB 0.274 38.291 38.000 0.029 0.000 1.407 133 I HN 0.169 nan 8.210 nan 0.000 0.516 134 I N 6.446 127.023 120.570 0.012 0.000 2.465 134 I HA 0.266 4.437 4.170 0.001 0.000 0.291 134 I C 0.151 176.267 176.117 -0.001 0.000 1.014 134 I CA -0.253 61.049 61.300 0.004 0.000 1.093 134 I CB 1.917 39.913 38.000 -0.006 0.000 1.267 134 I HN 0.661 nan 8.210 nan 0.000 0.431 135 Q N 1.931 121.731 119.800 0.001 0.000 2.040 135 Q HA 0.085 4.426 4.340 0.001 0.000 0.212 135 Q C -0.116 175.883 176.000 -0.002 0.000 0.766 135 Q CA -0.331 55.472 55.803 0.000 0.000 0.967 135 Q CB 1.163 29.905 28.738 0.006 0.000 1.202 135 Q HN 0.639 nan 8.270 nan 0.000 0.446 136 D N 1.721 122.119 120.400 -0.004 0.000 2.390 136 D HA -0.085 4.556 4.640 0.001 0.000 0.236 136 D C 0.740 177.029 176.300 -0.017 0.000 1.189 136 D CA 0.650 54.646 54.000 -0.006 0.000 0.887 136 D CB 1.142 41.935 40.800 -0.011 0.000 1.198 136 D HN 0.009 nan 8.370 nan 0.000 0.444 137 K N 2.090 122.481 120.400 -0.016 0.000 1.963 137 K HA -0.222 4.099 4.320 0.001 0.000 0.216 137 K C 1.679 178.259 176.600 -0.033 0.000 1.045 137 K CA 1.473 57.749 56.287 -0.019 0.000 0.954 137 K CB -0.086 32.406 32.500 -0.014 0.000 0.732 137 K HN 0.359 nan 8.250 nan 0.000 0.442 138 E N -0.750 119.422 120.200 -0.047 0.000 2.019 138 E HA -0.133 4.218 4.350 0.001 0.000 0.208 138 E C 0.900 177.454 176.600 -0.076 0.000 1.030 138 E CA 1.947 58.306 56.400 -0.068 0.000 0.856 138 E CB -0.198 29.441 29.700 -0.100 0.000 0.781 138 E HN 0.687 nan 8.360 nan 0.000 0.471 139 G N -0.719 108.022 108.800 -0.099 0.000 2.500 139 G HA2 -0.063 3.898 3.960 0.001 0.000 0.227 139 G HA3 -0.063 3.898 3.960 0.001 0.000 0.227 139 G C -0.177 174.646 174.900 -0.128 0.000 1.157 139 G CA 0.057 45.103 45.100 -0.089 0.000 0.945 139 G HN 0.203 nan 8.290 nan 0.000 0.518 140 N N 0.256 118.853 118.700 -0.172 0.000 2.166 140 N HA 0.194 4.935 4.740 0.001 0.000 0.222 140 N C 1.161 176.653 175.510 -0.030 0.000 1.282 140 N CA 0.347 53.254 53.050 -0.238 0.000 0.890 140 N CB 0.705 38.719 38.487 -0.789 0.000 1.114 140 N HN 1.211 nan 8.380 nan 0.000 0.494 141 G N 2.191 110.997 108.800 0.010 0.000 3.125 141 G HA2 -0.120 3.841 3.960 0.001 0.000 0.301 141 G HA3 -0.120 3.841 3.960 0.001 0.000 0.301 141 G C 0.271 175.257 174.900 0.142 0.000 0.260 141 G CA 0.508 45.655 45.100 0.079 0.000 1.237 141 G HN 0.577 nan 8.290 nan 0.000 0.364 142 V N 1.728 121.707 119.914 0.107 0.000 3.973 142 V HA -0.203 3.917 4.120 0.001 0.000 0.478 142 V C 0.511 176.633 176.094 0.047 0.000 0.682 142 V CA 0.880 63.214 62.300 0.056 0.000 1.931 142 V CB -0.987 30.845 31.823 0.016 0.000 2.329 142 V HN 1.869 nan 8.190 nan 0.000 0.500 143 L N 6.479 127.679 121.223 -0.039 0.000 2.342 143 L HA 0.405 4.746 4.340 0.001 0.000 0.285 143 L C 0.998 177.735 176.870 -0.221 0.000 1.095 143 L CA 0.382 55.070 54.840 -0.253 0.000 0.843 143 L CB 0.406 42.289 42.059 -0.293 0.000 1.201 143 L HN 0.530 nan 8.230 nan 0.000 0.445 144 I N 3.705 124.146 120.570 -0.216 0.000 2.163 144 I HA -0.144 4.026 4.170 0.001 0.000 0.240 144 I C 1.005 176.985 176.117 -0.228 0.000 1.081 144 I CA 1.650 62.839 61.300 -0.184 0.000 1.353 144 I CB 0.011 37.928 38.000 -0.137 0.000 1.054 144 I HN 0.868 nan 8.210 nan 0.000 0.407 145 C N -1.070 118.086 119.300 -0.240 0.000 3.176 145 C HA 0.397 4.858 4.460 0.001 0.000 0.343 145 C C -1.649 173.221 174.990 -0.200 0.000 1.332 145 C CA -1.298 57.583 59.018 -0.228 0.000 1.200 145 C CB 1.071 28.676 27.740 -0.226 0.000 1.440 145 C HN 0.200 nan 8.230 nan 0.000 0.458 146 K N 1.349 121.654 120.400 -0.158 0.000 2.281 146 K HA 0.920 5.240 4.320 0.001 0.000 0.242 146 K C -1.088 175.470 176.600 -0.071 0.000 0.971 146 K CA -0.562 55.656 56.287 -0.114 0.000 0.834 146 K CB 1.907 34.347 32.500 -0.099 0.000 1.181 146 K HN 0.842 nan 8.250 nan 0.000 0.435 147 L N -1.796 119.404 121.223 -0.039 0.000 2.472 147 L HA 0.592 4.933 4.340 0.001 0.000 0.260 147 L C -0.009 176.868 176.870 0.013 0.000 0.963 147 L CA -1.262 53.571 54.840 -0.011 0.000 0.829 147 L CB 1.918 43.975 42.059 -0.002 0.000 1.348 147 L HN 0.525 nan 8.230 nan 0.000 0.408 148 R N 1.060 121.571 120.500 0.019 0.000 0.943 148 R HA 0.265 4.606 4.340 0.001 0.000 0.056 148 R C 1.139 177.469 176.300 0.050 0.000 0.484 148 R CA -0.081 56.035 56.100 0.027 0.000 2.133 148 R CB 0.164 30.476 30.300 0.020 0.000 0.539 148 R HN 0.768 nan 8.270 nan 0.000 0.790 149 K N -0.654 119.775 120.400 0.047 0.000 2.155 149 K HA -0.180 4.140 4.320 0.001 0.000 0.230 149 K C 1.132 177.801 176.600 0.116 0.000 0.880 149 K CA 1.863 58.185 56.287 0.059 0.000 1.043 149 K CB -0.808 31.722 32.500 0.050 0.000 0.619 149 K HN 0.637 nan 8.250 nan 0.000 0.681 150 G N 1.634 110.526 108.800 0.154 0.000 4.699 150 G HA2 0.123 4.084 3.960 0.001 0.000 0.308 150 G HA3 0.123 4.084 3.960 0.001 0.000 0.308 150 G C -0.681 174.337 174.900 0.196 0.000 1.399 150 G CA -0.266 45.026 45.100 0.319 0.000 1.221 150 G HN 0.240 nan 8.290 nan 0.000 0.596 151 Q N 0.604 120.485 119.800 0.134 0.000 2.274 151 Q HA 0.330 4.671 4.340 0.001 0.000 0.256 151 Q C -0.501 175.462 176.000 -0.062 0.000 0.927 151 Q CA -0.181 55.632 55.803 0.016 0.000 0.939 151 Q CB 2.392 31.140 28.738 0.017 0.000 1.201 151 Q HN 0.569 nan 8.270 nan 0.000 0.426 152 E N 2.190 122.273 120.200 -0.195 0.000 2.259 152 E HA 0.644 4.995 4.350 0.001 0.000 0.257 152 E C -1.624 174.878 176.600 -0.163 0.000 0.998 152 E CA -0.943 55.272 56.400 -0.307 0.000 0.866 152 E CB 1.243 30.639 29.700 -0.506 0.000 1.220 152 E HN 0.339 nan 8.360 nan 0.000 0.415 153 L N 1.872 123.009 121.223 -0.144 0.000 2.849 153 L HA 0.347 4.688 4.340 0.001 0.000 0.256 153 L C -1.952 174.876 176.870 -0.071 0.000 0.951 153 L CA -0.042 54.745 54.840 -0.088 0.000 1.003 153 L CB 1.191 43.211 42.059 -0.064 0.000 1.408 153 L HN 0.406 nan 8.230 nan 0.000 0.463 154 K N 5.782 126.144 120.400 -0.064 0.000 2.450 154 K HA 0.672 4.993 4.320 0.001 0.000 0.257 154 K C -0.843 175.740 176.600 -0.029 0.000 0.953 154 K CA -0.569 55.692 56.287 -0.043 0.000 0.844 154 K CB 1.817 34.288 32.500 -0.047 0.000 1.103 154 K HN 0.515 nan 8.250 nan 0.000 0.429 155 L N 0.535 121.747 121.223 -0.019 0.000 2.798 155 L HA 0.618 4.959 4.340 0.001 0.000 0.230 155 L C -0.169 176.699 176.870 -0.004 0.000 1.868 155 L CA -0.855 53.977 54.840 -0.012 0.000 2.126 155 L CB 1.491 43.542 42.059 -0.014 0.000 2.569 155 L HN 0.506 nan 8.230 nan 0.000 0.592 156 T N -0.053 114.500 114.554 -0.002 0.000 3.976 156 T HA 0.102 4.452 4.350 0.001 0.000 0.365 156 T C -1.022 173.679 174.700 0.002 0.000 0.833 156 T CA -0.683 61.420 62.100 0.005 0.000 0.982 156 T CB -0.080 68.796 68.868 0.013 0.000 1.266 156 T HN 0.500 nan 8.240 nan 0.000 0.441 157 C N 2.431 121.730 119.300 -0.001 0.000 2.354 157 C HA 0.972 5.432 4.460 0.001 0.000 0.381 157 C C 0.177 175.161 174.990 -0.011 0.000 1.240 157 C CA -0.649 58.363 59.018 -0.009 0.000 2.089 157 C CB 1.209 28.940 27.740 -0.014 0.000 2.234 157 C HN 0.748 nan 8.230 nan 0.000 0.544 158 V N 1.110 121.009 119.914 -0.025 0.000 2.567 158 V HA 0.639 4.760 4.120 0.001 0.000 0.298 158 V C 0.021 176.107 176.094 -0.013 0.000 1.047 158 V CA -0.295 61.979 62.300 -0.043 0.000 0.880 158 V CB 1.164 32.891 31.823 -0.160 0.000 1.009 158 V HN 1.123 nan 8.190 nan 0.000 0.429 159 A N 5.061 127.888 122.820 0.013 0.000 2.303 159 A HA 0.931 5.252 4.320 0.001 0.000 0.317 159 A C -0.206 177.423 177.584 0.075 0.000 1.149 159 A CA -0.476 51.593 52.037 0.053 0.000 0.822 159 A CB 1.041 20.066 19.000 0.041 0.000 1.131 159 A HN 0.828 nan 8.150 nan 0.000 0.493 160 K N 0.727 121.218 120.400 0.152 0.000 2.495 160 K HA 0.355 4.675 4.320 0.001 0.000 0.268 160 K C 0.022 176.674 176.600 0.087 0.000 1.008 160 K CA -0.919 55.433 56.287 0.107 0.000 0.882 160 K CB 2.264 34.837 32.500 0.121 0.000 1.443 160 K HN 0.680 nan 8.250 nan 0.000 0.447 161 K N 0.335 120.652 120.400 -0.140 0.000 2.412 161 K HA 0.163 4.484 4.320 0.001 0.000 0.245 161 K C 0.120 176.273 176.600 -0.745 0.000 1.054 161 K CA 1.576 57.627 56.287 -0.393 0.000 1.116 161 K CB -0.365 31.654 32.500 -0.801 0.000 1.437 161 K HN 0.827 nan 8.250 nan 0.000 0.542 162 G N -0.031 108.256 108.800 -0.854 0.000 2.692 162 G HA2 -0.076 3.884 3.960 0.001 0.000 0.686 162 G HA3 -0.076 3.884 3.960 0.001 0.000 0.686 162 G C -0.643 173.651 174.900 -1.010 0.000 1.243 162 G CA -0.289 43.987 45.100 -1.374 0.000 0.782 162 G HN 0.596 nan 8.290 nan 0.000 0.625 163 I N -1.227 119.082 120.570 -0.435 0.000 3.002 163 I HA 0.771 4.942 4.170 0.001 0.000 0.310 163 I C 1.400 177.682 176.117 0.274 0.000 1.087 163 I CA -0.891 60.422 61.300 0.022 0.000 1.017 163 I CB 1.449 39.467 38.000 0.031 0.000 1.226 163 I HN 1.268 nan 8.210 nan 0.000 0.443 164 A N 2.118 125.104 122.820 0.276 0.000 2.093 164 A HA -0.185 4.136 4.320 0.001 0.000 0.222 164 A C 2.107 179.825 177.584 0.224 0.000 1.162 164 A CA 1.751 53.948 52.037 0.267 0.000 0.655 164 A CB -0.707 18.396 19.000 0.171 0.000 0.805 164 A HN 0.847 nan 8.150 nan 0.000 0.461 165 K N -0.791 119.706 120.400 0.163 0.000 2.025 165 K HA -0.115 4.206 4.320 0.001 0.000 0.207 165 K C 1.951 178.646 176.600 0.158 0.000 1.049 165 K CA 1.389 57.746 56.287 0.117 0.000 0.933 165 K CB -0.160 32.377 32.500 0.061 0.000 0.714 165 K HN 0.576 nan 8.250 nan 0.000 0.438 166 E N -0.519 119.806 120.200 0.209 0.000 2.265 166 E HA -0.108 4.242 4.350 0.001 0.000 0.196 166 E C -0.148 176.726 176.600 0.457 0.000 0.996 166 E CA 0.831 57.401 56.400 0.283 0.000 0.832 166 E CB 0.142 29.985 29.700 0.239 0.000 0.756 166 E HN 0.296 nan 8.360 nan 0.000 0.491 167 H N -3.972 115.325 119.070 0.378 0.000 2.947 167 H HA 0.168 4.725 4.556 0.001 0.000 0.273 167 H C -0.374 175.074 175.328 0.200 0.000 1.283 167 H CA 0.085 56.270 56.048 0.228 0.000 1.490 167 H CB 0.524 30.350 29.762 0.107 0.000 1.935 167 H HN -0.070 nan 8.280 nan 0.000 0.501 168 A N 3.301 126.397 122.820 0.460 0.000 2.066 168 A HA -0.109 4.211 4.320 0.001 0.000 0.218 168 A C 1.954 179.499 177.584 -0.066 0.000 1.157 168 A CA 1.178 53.321 52.037 0.176 0.000 0.670 168 A CB -0.508 18.588 19.000 0.160 0.000 0.804 168 A HN 0.686 nan 8.150 nan 0.000 0.453 169 K N -1.484 118.623 120.400 -0.488 0.000 2.362 169 K HA -0.181 4.140 4.320 0.001 0.000 0.202 169 K C 1.435 177.769 176.600 -0.443 0.000 1.045 169 K CA 1.311 57.233 56.287 -0.608 0.000 0.936 169 K CB -0.209 31.680 32.500 -1.019 0.000 0.747 169 K HN 0.628 nan 8.250 nan 0.000 0.467 170 W N 2.031 123.285 121.300 -0.077 0.000 2.588 170 W HA 0.247 4.907 4.660 -0.000 0.000 0.277 170 W C 0.960 177.476 176.519 -0.006 0.000 1.221 170 W CA 0.501 57.832 57.345 -0.024 0.000 1.355 170 W CB -0.804 28.665 29.460 0.015 0.000 1.083 170 W HN 0.155 nan 8.180 nan 0.000 0.581 171 G N 2.361 111.291 108.800 0.216 0.000 2.391 171 G HA2 0.055 4.016 3.960 0.001 0.000 0.234 171 G HA3 0.055 4.016 3.960 0.001 0.000 0.234 171 G C -1.496 173.459 174.900 0.091 0.000 1.284 171 G CA -0.365 44.819 45.100 0.139 0.000 0.873 171 G HN -0.017 nan 8.290 nan 0.000 0.549 172 P HA 0.178 nan 4.420 nan 0.000 0.281 172 P C 1.493 178.824 177.300 0.052 0.000 1.291 172 P CA 0.540 63.676 63.100 0.060 0.000 0.906 172 P CB 0.879 32.617 31.700 0.063 0.000 1.388 173 A N 1.925 124.779 122.820 0.056 0.000 1.865 173 A HA 0.081 4.402 4.320 0.001 0.000 0.217 173 A C 2.103 179.713 177.584 0.044 0.000 1.191 173 A CA 3.172 55.240 52.037 0.052 0.000 0.623 173 A CB -1.480 17.551 19.000 0.053 0.000 0.826 173 A HN 0.270 nan 8.150 nan 0.000 0.444 174 A N -3.113 119.730 122.820 0.038 0.000 4.219 174 A HA 0.199 4.520 4.320 0.001 0.000 0.252 174 A C 1.127 178.730 177.584 0.030 0.000 0.737 174 A CA 2.318 54.373 52.037 0.030 0.000 1.245 174 A CB -1.833 17.183 19.000 0.027 0.000 1.105 174 A HN 2.714 nan 8.150 nan 0.000 0.713 175 A N -2.175 120.665 122.820 0.034 0.000 2.597 175 A HA 0.594 4.914 4.320 0.001 0.000 0.302 175 A C -0.891 176.716 177.584 0.039 0.000 0.942 175 A CA 0.147 52.204 52.037 0.033 0.000 0.665 175 A CB -0.068 18.950 19.000 0.029 0.000 1.293 175 A HN 1.585 nan 8.150 nan 0.000 0.415 176 I N 0.679 121.275 120.570 0.042 0.000 2.827 176 I HA 0.369 4.540 4.170 0.001 0.000 0.298 176 I C -0.175 175.983 176.117 0.068 0.000 1.235 176 I CA -0.518 60.814 61.300 0.053 0.000 1.021 176 I CB 2.502 40.541 38.000 0.066 0.000 1.259 176 I HN 0.846 nan 8.210 nan 0.000 0.427 177 E N 3.248 123.486 120.200 0.063 0.000 2.250 177 E HA 0.605 4.956 4.350 0.001 0.000 0.265 177 E C -1.604 175.111 176.600 0.192 0.000 1.033 177 E CA -0.577 55.874 56.400 0.085 0.000 0.888 177 E CB 2.457 32.170 29.700 0.022 0.000 1.151 177 E HN 0.334 nan 8.360 nan 0.000 0.412 178 F N 0.984 120.943 119.950 0.014 0.000 2.767 178 F HA 0.217 4.745 4.527 0.002 0.000 0.341 178 F C -1.170 174.704 175.800 0.123 0.000 1.192 178 F CA -0.203 57.839 58.000 0.070 0.000 1.127 178 F CB 1.317 40.360 39.000 0.073 0.000 1.388 178 F HN 0.453 nan 8.300 nan 0.000 0.574 179 E N 4.425 124.592 120.200 -0.055 0.000 2.430 179 E HA 0.606 4.956 4.350 0.001 0.000 0.279 179 E C -2.036 174.685 176.600 0.202 0.000 1.003 179 E CA -0.744 55.692 56.400 0.061 0.000 0.801 179 E CB 3.006 32.706 29.700 -0.001 0.000 1.313 179 E HN 0.554 nan 8.360 nan 0.000 0.459 180 Y N -0.259 120.082 120.300 0.068 0.000 2.638 180 Y HA 0.361 4.911 4.550 0.001 0.000 0.334 180 Y C -0.844 175.053 175.900 -0.006 0.000 1.182 180 Y CA -0.724 57.387 58.100 0.019 0.000 1.102 180 Y CB 0.629 38.967 38.460 -0.203 0.000 1.343 180 Y HN 0.622 nan 8.280 nan 0.000 0.463 181 D N 2.224 122.736 120.400 0.186 0.000 2.699 181 D HA -0.140 4.501 4.640 0.001 0.000 0.239 181 D C -1.449 174.835 176.300 -0.026 0.000 1.136 181 D CA 1.091 55.145 54.000 0.090 0.000 0.668 181 D CB 0.015 40.869 40.800 0.090 0.000 1.060 181 D HN 0.567 nan 8.370 nan 0.000 0.429 182 P HA -0.198 nan 4.420 nan 0.000 0.218 182 P C 0.257 177.335 177.300 -0.370 0.000 1.150 182 P CA 1.460 64.360 63.100 -0.334 0.000 0.841 182 P CB -0.114 31.273 31.700 -0.521 0.000 0.784 183 W N 0.946 122.243 121.300 -0.005 0.000 2.288 183 W HA 0.318 4.979 4.660 0.002 0.000 0.325 183 W C 0.521 177.066 176.519 0.044 0.000 1.019 183 W CA -0.987 56.370 57.345 0.021 0.000 1.403 183 W CB -0.292 29.175 29.460 0.011 0.000 1.226 183 W HN -0.176 nan 8.180 nan 0.000 0.391 184 N N 3.464 122.317 118.700 0.254 0.000 2.453 184 N HA -0.113 4.628 4.740 0.001 0.000 0.302 184 N C 0.908 176.541 175.510 0.204 0.000 1.241 184 N CA 0.746 53.912 53.050 0.194 0.000 1.129 184 N CB 0.306 38.934 38.487 0.235 0.000 1.482 184 N HN 0.399 nan 8.380 nan 0.000 0.494 185 K N 1.185 121.674 120.400 0.149 0.000 2.211 185 K HA 0.036 4.357 4.320 0.001 0.000 0.201 185 K C 0.973 177.625 176.600 0.088 0.000 1.052 185 K CA 0.682 57.029 56.287 0.100 0.000 0.973 185 K CB 0.246 32.761 32.500 0.025 0.000 0.766 185 K HN 0.282 nan 8.250 nan 0.000 0.466 186 L N 1.184 122.443 121.223 0.059 0.000 2.552 186 L HA 0.041 4.382 4.340 0.001 0.000 0.227 186 L C 0.234 177.332 176.870 0.381 0.000 1.146 186 L CA 0.871 55.774 54.840 0.105 0.000 0.858 186 L CB -0.307 41.604 42.059 -0.247 0.000 0.969 186 L HN 0.067 nan 8.230 nan 0.000 0.451 187 K N -0.116 120.475 120.400 0.318 0.000 3.096 187 K HA -0.273 4.048 4.320 0.001 0.000 0.266 187 K C 0.442 177.202 176.600 0.268 0.000 1.043 187 K CA 0.530 56.983 56.287 0.277 0.000 0.758 187 K CB -2.099 30.568 32.500 0.278 0.000 1.260 187 K HN 0.569 nan 8.250 nan 0.000 0.481 188 H N -0.576 118.538 119.070 0.073 0.000 2.556 188 H HA 0.029 4.586 4.556 0.001 0.000 0.273 188 H C 0.305 175.587 175.328 -0.076 0.000 1.030 188 H CA 0.399 56.470 56.048 0.039 0.000 1.156 188 H CB 0.554 30.376 29.762 0.100 0.000 1.326 188 H HN 0.187 nan 8.280 nan 0.000 0.609 189 T N -0.610 113.921 114.554 -0.038 0.000 2.802 189 T HA 0.051 4.402 4.350 0.001 0.000 0.311 189 T C -1.019 173.549 174.700 -0.220 0.000 1.405 189 T CA -0.852 61.111 62.100 -0.230 0.000 1.016 189 T CB 2.689 71.235 68.868 -0.538 0.000 1.352 189 T HN 0.062 nan 8.240 nan 0.000 0.498 190 D N 1.234 121.502 120.400 -0.219 0.000 2.502 190 D HA 0.253 4.893 4.640 0.001 0.000 0.301 190 D C -0.667 175.599 176.300 -0.058 0.000 1.202 190 D CA -0.317 53.623 54.000 -0.101 0.000 0.878 190 D CB 0.164 40.937 40.800 -0.045 0.000 1.062 190 D HN 0.456 nan 8.370 nan 0.000 0.499 191 Y N 0.322 120.614 120.300 -0.013 0.000 3.059 191 Y HA -0.179 4.371 4.550 0.002 0.000 0.343 191 Y C 0.691 176.740 175.900 0.249 0.000 1.273 191 Y CA 0.223 58.374 58.100 0.084 0.000 1.572 191 Y CB 0.415 38.913 38.460 0.063 0.000 1.228 191 Y HN 0.368 nan 8.280 nan 0.000 0.610 192 W N 7.186 128.813 121.300 0.544 0.000 2.351 192 W HA 0.423 5.084 4.660 0.002 0.000 0.311 192 W C -1.244 175.479 176.519 0.339 0.000 1.168 192 W CA -0.750 56.762 57.345 0.279 0.000 1.200 192 W CB 0.377 30.013 29.460 0.292 0.000 1.221 192 W HN 0.424 nan 8.180 nan 0.000 0.519 193 Y N 1.895 122.059 120.300 -0.228 0.000 2.818 193 Y HA 0.575 5.126 4.550 0.002 0.000 0.322 193 Y C 0.109 175.635 175.900 -0.623 0.000 1.323 193 Y CA -2.035 55.895 58.100 -0.283 0.000 1.090 193 Y CB 0.854 39.292 38.460 -0.036 0.000 1.328 193 Y HN 0.509 nan 8.280 nan 0.000 0.482 194 E N -1.185 118.959 120.200 -0.094 0.000 2.444 194 E HA 0.151 4.502 4.350 0.001 0.000 0.209 194 E C 0.243 176.711 176.600 -0.219 0.000 0.806 194 E CA 0.586 56.874 56.400 -0.186 0.000 1.240 194 E CB 0.864 30.476 29.700 -0.146 0.000 1.238 194 E HN 0.773 nan 8.360 nan 0.000 0.591 195 Q N -0.736 118.869 119.800 -0.325 0.000 2.360 195 Q HA 0.133 4.474 4.340 0.001 0.000 0.178 195 Q C -0.752 174.923 176.000 -0.541 0.000 0.673 195 Q CA 0.110 55.675 55.803 -0.396 0.000 0.896 195 Q CB 1.260 29.874 28.738 -0.206 0.000 1.234 195 Q HN -0.129 nan 8.270 nan 0.000 0.416 196 D N -0.052 120.157 120.400 -0.318 0.000 2.549 196 D HA 0.196 4.837 4.640 0.001 0.000 0.251 196 D C 0.387 176.690 176.300 0.004 0.000 1.153 196 D CA 0.134 54.016 54.000 -0.197 0.000 0.861 196 D CB 1.703 42.446 40.800 -0.096 0.000 1.207 196 D HN 0.206 nan 8.370 nan 0.000 0.543 197 S N 2.808 118.619 115.700 0.186 0.000 2.348 197 S HA -0.196 4.274 4.470 0.001 0.000 0.221 197 S C 2.121 176.827 174.600 0.177 0.000 1.033 197 S CA 1.064 59.490 58.200 0.377 0.000 1.010 197 S CB -0.363 63.129 63.200 0.487 0.000 0.891 197 S HN 0.494 nan 8.310 nan 0.000 0.442 198 A N 2.409 125.289 122.820 0.100 0.000 1.917 198 A HA -0.166 4.155 4.320 0.001 0.000 0.219 198 A C 2.264 179.887 177.584 0.064 0.000 1.182 198 A CA 1.889 53.964 52.037 0.063 0.000 0.633 198 A CB -0.601 18.444 19.000 0.075 0.000 0.819 198 A HN 0.630 nan 8.150 nan 0.000 0.448 199 K N -0.778 119.652 120.400 0.051 0.000 2.044 199 K HA -0.057 4.264 4.320 0.001 0.000 0.204 199 K C 1.943 178.562 176.600 0.032 0.000 1.049 199 K CA 1.372 57.679 56.287 0.033 0.000 0.945 199 K CB -0.147 32.356 32.500 0.006 0.000 0.724 199 K HN 0.580 nan 8.250 nan 0.000 0.440 200 E N -0.368 119.850 120.200 0.031 0.000 2.204 200 E HA -0.120 4.231 4.350 0.001 0.000 0.194 200 E C -0.206 176.360 176.600 -0.057 0.000 0.989 200 E CA 0.603 56.989 56.400 -0.024 0.000 0.824 200 E CB 0.095 29.770 29.700 -0.041 0.000 0.756 200 E HN 0.246 nan 8.360 nan 0.000 0.477 201 W N 1.953 123.251 121.300 -0.004 0.000 2.283 201 W HA 0.256 4.917 4.660 0.001 0.000 0.317 201 W C -2.062 174.406 176.519 -0.084 0.000 1.042 201 W CA -2.522 54.799 57.345 -0.040 0.000 1.348 201 W CB 0.838 30.192 29.460 -0.176 0.000 1.216 201 W HN -0.120 nan 8.180 nan 0.000 0.404 202 P HA -0.157 nan 4.420 nan 0.000 0.268 202 P C -0.475 176.846 177.300 0.035 0.000 1.189 202 P CA 0.290 63.455 63.100 0.109 0.000 0.771 202 P CB 0.606 32.372 31.700 0.109 0.000 0.822 203 Q N 1.060 120.838 119.800 -0.037 0.000 2.227 203 Q HA 0.408 4.749 4.340 0.001 0.000 0.245 203 Q C -0.285 175.620 176.000 -0.160 0.000 0.926 203 Q CA -0.618 55.090 55.803 -0.159 0.000 0.895 203 Q CB 0.736 29.398 28.738 -0.127 0.000 1.230 203 Q HN 0.566 nan 8.270 nan 0.000 0.450 204 S N 1.811 117.351 115.700 -0.268 0.000 2.525 204 S HA 0.213 4.684 4.470 0.001 0.000 0.290 204 S C 0.581 175.054 174.600 -0.213 0.000 1.152 204 S CA -0.735 57.332 58.200 -0.222 0.000 1.072 204 S CB 1.600 64.635 63.200 -0.275 0.000 1.027 204 S HN 0.858 nan 8.310 nan 0.000 0.500 205 K N 1.993 122.310 120.400 -0.137 0.000 2.362 205 K HA -0.104 4.217 4.320 0.001 0.000 0.202 205 K C 0.728 177.259 176.600 -0.114 0.000 1.045 205 K CA 1.171 57.410 56.287 -0.080 0.000 0.936 205 K CB -0.265 32.212 32.500 -0.038 0.000 0.747 205 K HN 0.621 nan 8.250 nan 0.000 0.467 206 N N 0.269 118.794 118.700 -0.293 0.000 2.434 206 N HA -0.029 4.712 4.740 0.001 0.000 0.196 206 N C 0.776 176.023 175.510 -0.439 0.000 1.183 206 N CA 0.266 52.999 53.050 -0.529 0.000 0.849 206 N CB -0.029 37.865 38.487 -0.988 0.000 0.992 206 N HN 0.288 nan 8.380 nan 0.000 0.460 207 C N 0.545 119.680 119.300 -0.276 0.000 2.486 207 C HA 0.026 4.487 4.460 0.001 0.000 0.279 207 C C 2.329 177.474 174.990 0.258 0.000 1.302 207 C CA 0.024 58.914 59.018 -0.213 0.000 1.720 207 C CB -0.397 27.079 27.740 -0.441 0.000 2.030 207 C HN 0.502 nan 8.230 nan 0.000 0.490 208 E N 0.563 120.892 120.200 0.215 0.000 2.037 208 E HA -0.291 4.060 4.350 0.001 0.000 0.214 208 E C 1.552 178.273 176.600 0.201 0.000 1.041 208 E CA 2.012 58.524 56.400 0.186 0.000 0.872 208 E CB -0.587 29.151 29.700 0.063 0.000 0.785 208 E HN 0.716 nan 8.360 nan 0.000 0.476 209 Y N 0.922 121.279 120.300 0.096 0.000 2.694 209 Y HA -0.104 4.447 4.550 0.002 0.000 0.279 209 Y C 0.675 176.683 175.900 0.180 0.000 1.166 209 Y CA 0.833 59.021 58.100 0.147 0.000 1.480 209 Y CB -0.420 38.178 38.460 0.230 0.000 0.956 209 Y HN 0.091 nan 8.280 nan 0.000 0.595 210 E N -0.075 120.325 120.200 0.334 0.000 2.292 210 E HA 0.150 4.501 4.350 0.001 0.000 0.272 210 E C -1.228 175.516 176.600 0.240 0.000 0.881 210 E CA -0.824 55.749 56.400 0.289 0.000 0.754 210 E CB 1.143 31.054 29.700 0.352 0.000 1.201 210 E HN -0.034 nan 8.360 nan 0.000 0.425 211 D N 4.471 124.931 120.400 0.100 0.000 2.458 211 D HA 0.097 4.738 4.640 0.001 0.000 0.243 211 D C -2.057 174.126 176.300 -0.196 0.000 1.146 211 D CA -0.839 53.144 54.000 -0.028 0.000 0.877 211 D CB 0.844 41.616 40.800 -0.047 0.000 1.176 211 D HN 0.237 nan 8.370 nan 0.000 0.461 212 P HA -0.015 nan 4.420 nan 0.000 0.278 212 P C -1.502 175.465 177.300 -0.554 0.000 1.270 212 P CA -0.595 61.930 63.100 -0.958 0.000 0.800 212 P CB -0.035 31.167 31.700 -0.830 0.000 1.142 213 P HA -0.203 nan 4.420 nan 0.000 0.202 213 P C -0.417 176.783 177.300 -0.166 0.000 1.189 213 P CA 1.384 64.342 63.100 -0.236 0.000 0.921 213 P CB -0.089 31.512 31.700 -0.164 0.000 0.756 214 N N -0.555 118.056 118.700 -0.147 0.000 3.527 214 N HA -0.078 4.663 4.740 0.001 0.000 0.265 214 N C 0.512 175.986 175.510 -0.060 0.000 1.041 214 N CA 0.515 53.505 53.050 -0.102 0.000 0.677 214 N CB -1.157 37.272 38.487 -0.096 0.000 1.202 214 N HN 0.260 nan 8.380 nan 0.000 0.595 215 E N 0.563 120.736 120.200 -0.045 0.000 2.424 215 E HA -0.354 3.996 4.350 0.001 0.000 0.227 215 E C 1.827 178.426 176.600 -0.003 0.000 0.859 215 E CA 2.375 58.767 56.400 -0.014 0.000 0.971 215 E CB -0.863 28.831 29.700 -0.011 0.000 1.027 215 E HN 0.655 nan 8.360 nan 0.000 0.536 216 G N 2.116 110.914 108.800 -0.003 0.000 2.960 216 G HA2 -0.393 3.568 3.960 0.001 0.000 0.269 216 G HA3 -0.393 3.568 3.960 0.001 0.000 0.269 216 G C 0.231 175.135 174.900 0.006 0.000 1.073 216 G CA 1.460 46.562 45.100 0.002 0.000 0.743 216 G HN 0.441 nan 8.290 nan 0.000 0.661 217 D N 2.195 122.590 120.400 -0.009 0.000 2.908 217 D HA 0.060 4.701 4.640 0.001 0.000 0.215 217 D C -1.577 174.728 176.300 0.009 0.000 1.095 217 D CA 0.177 54.168 54.000 -0.015 0.000 0.812 217 D CB 0.327 41.103 40.800 -0.039 0.000 1.180 217 D HN 0.165 nan 8.370 nan 0.000 0.512 218 P HA 0.115 nan 4.420 nan 0.000 0.275 218 P C -0.229 177.106 177.300 0.059 0.000 1.266 218 P CA -0.588 62.542 63.100 0.049 0.000 0.793 218 P CB 0.398 32.114 31.700 0.027 0.000 1.074 219 F N 1.126 121.077 119.950 0.001 0.000 2.471 219 F HA 0.098 4.626 4.527 0.001 0.000 0.365 219 F C 0.528 176.284 175.800 -0.074 0.000 1.095 219 F CA -0.412 57.594 58.000 0.011 0.000 1.174 219 F CB -0.228 38.820 39.000 0.081 0.000 1.105 219 F HN 0.113 nan 8.300 nan 0.000 0.535 220 D N 6.305 126.227 120.400 -0.798 0.000 2.346 220 D HA -0.076 4.564 4.640 0.001 0.000 0.267 220 D C 0.481 176.258 176.300 -0.871 0.000 1.320 220 D CA 0.265 53.832 54.000 -0.722 0.000 0.951 220 D CB 0.212 40.721 40.800 -0.485 0.000 1.079 220 D HN 0.616 nan 8.370 nan 0.000 0.509 221 Y N 2.429 122.572 120.300 -0.262 0.000 2.347 221 Y HA 0.234 4.785 4.550 0.001 0.000 0.294 221 Y C 1.754 177.665 175.900 0.017 0.000 1.117 221 Y CA 0.223 58.338 58.100 0.025 0.000 1.184 221 Y CB -0.406 38.220 38.460 0.276 0.000 1.047 221 Y HN 0.096 nan 8.280 nan 0.000 0.546 222 K N 1.380 121.904 120.400 0.207 0.000 2.616 222 K HA 0.227 4.548 4.320 0.001 0.000 0.192 222 K C 0.379 177.007 176.600 0.046 0.000 1.031 222 K CA 0.370 56.764 56.287 0.178 0.000 1.004 222 K CB -0.243 32.330 32.500 0.122 0.000 0.810 222 K HN 0.370 nan 8.250 nan 0.000 0.497 223 A N 1.425 124.231 122.820 -0.024 0.000 2.366 223 A HA 0.133 4.454 4.320 0.001 0.000 0.272 223 A C 0.216 177.806 177.584 0.010 0.000 1.135 223 A CA -0.284 51.722 52.037 -0.051 0.000 0.804 223 A CB 0.483 19.397 19.000 -0.142 0.000 1.064 223 A HN 0.188 nan 8.150 nan 0.000 0.499 224 Q N 0.730 120.532 119.800 0.003 0.000 3.079 224 Q HA 0.716 5.056 4.340 0.001 0.000 0.199 224 Q C -0.342 175.640 176.000 -0.029 0.000 1.156 224 Q CA -0.435 55.385 55.803 0.029 0.000 0.442 224 Q CB 0.945 29.710 28.738 0.044 0.000 5.300 224 Q HN 0.901 nan 8.270 nan 0.000 0.308 225 A N 1.609 124.409 122.820 -0.034 0.000 2.605 225 A HA 0.360 4.681 4.320 0.001 0.000 0.293 225 A C -1.532 175.931 177.584 -0.202 0.000 1.216 225 A CA -0.635 51.303 52.037 -0.164 0.000 0.742 225 A CB 0.461 19.322 19.000 -0.232 0.000 1.170 225 A HN 0.403 nan 8.150 nan 0.000 0.443 226 D N 1.490 121.733 120.400 -0.263 0.000 2.163 226 D HA 0.630 5.271 4.640 0.001 0.000 0.248 226 D C -0.490 175.504 176.300 -0.510 0.000 1.035 226 D CA 0.667 54.529 54.000 -0.229 0.000 0.872 226 D CB 1.640 42.372 40.800 -0.113 0.000 1.183 226 D HN 0.534 nan 8.370 nan 0.000 0.445 227 T N 0.930 115.175 114.554 -0.515 0.000 0.787 227 T HA -0.133 4.218 4.350 0.001 0.000 0.750 227 T C -1.129 172.885 174.700 -1.143 0.000 0.987 227 T CA -0.061 61.660 62.100 -0.633 0.000 3.957 227 T CB -1.243 67.348 68.868 -0.462 0.000 2.240 227 T HN 0.273 nan 8.240 nan 0.000 0.395 228 F N 2.860 122.517 119.950 -0.488 0.000 2.557 228 F HA 0.531 5.059 4.527 0.002 0.000 0.316 228 F C -0.213 175.216 175.800 -0.618 0.000 1.141 228 F CA -1.198 56.492 58.000 -0.516 0.000 0.922 228 F CB 1.287 39.976 39.000 -0.519 0.000 1.194 228 F HN 0.466 nan 8.300 nan 0.000 0.443 229 Y N 3.761 123.954 120.300 -0.178 0.000 2.595 229 Y HA 0.494 5.045 4.550 0.001 0.000 0.347 229 Y C 0.361 176.077 175.900 -0.306 0.000 1.025 229 Y CA -0.704 57.251 58.100 -0.240 0.000 1.295 229 Y CB 0.097 38.416 38.460 -0.236 0.000 1.147 229 Y HN 0.486 nan 8.280 nan 0.000 0.515 230 M N 1.822 121.195 119.600 -0.379 0.000 2.531 230 M HA 0.371 4.852 4.480 0.001 0.000 0.262 230 M C -0.242 175.781 176.300 -0.461 0.000 1.168 230 M CA -0.700 54.334 55.300 -0.443 0.000 0.926 230 M CB 1.282 33.486 32.600 -0.659 0.000 1.445 230 M HN 0.582 nan 8.290 nan 0.000 0.531 231 N N -0.088 118.424 118.700 -0.312 0.000 3.151 231 N HA 0.207 4.948 4.740 0.001 0.000 0.219 231 N C -2.145 173.338 175.510 -0.044 0.000 1.434 231 N CA -0.268 52.683 53.050 -0.164 0.000 0.767 231 N CB 0.749 39.190 38.487 -0.076 0.000 1.564 231 N HN 0.345 nan 8.380 nan 0.000 0.612 232 V N 2.257 122.181 119.914 0.018 0.000 2.421 232 V HA 0.168 4.289 4.120 0.001 0.000 0.271 232 V C 1.147 177.288 176.094 0.078 0.000 1.031 232 V CA 0.014 62.368 62.300 0.090 0.000 1.032 232 V CB 0.344 32.278 31.823 0.186 0.000 1.009 232 V HN 0.619 nan 8.190 nan 0.000 0.477 233 E N 2.547 122.782 120.200 0.058 0.000 3.188 233 E HA 0.609 4.960 4.350 0.001 0.000 0.262 233 E C -0.051 176.581 176.600 0.053 0.000 1.341 233 E CA -0.202 56.228 56.400 0.049 0.000 1.140 233 E CB 1.406 31.128 29.700 0.038 0.000 1.306 233 E HN 0.705 nan 8.360 nan 0.000 0.694 234 S N -1.270 114.456 115.700 0.043 0.000 2.565 234 S HA 0.169 4.639 4.470 0.001 0.000 0.274 234 S C -0.031 174.589 174.600 0.032 0.000 1.144 234 S CA -0.688 57.538 58.200 0.042 0.000 0.849 234 S CB 1.216 64.443 63.200 0.045 0.000 1.103 234 S HN 0.190 nan 8.310 nan 0.000 0.455 235 V N 2.694 122.626 119.914 0.030 0.000 2.725 235 V HA 0.384 4.505 4.120 0.001 0.000 0.247 235 V C 2.101 178.208 176.094 0.022 0.000 1.058 235 V CA 1.352 63.665 62.300 0.022 0.000 1.080 235 V CB -0.408 31.426 31.823 0.018 0.000 0.713 235 V HN 1.539 nan 8.190 nan 0.000 0.465 236 G N 0.046 108.862 108.800 0.027 0.000 2.617 236 G HA2 -0.281 3.679 3.960 0.001 0.000 0.197 236 G HA3 -0.281 3.679 3.960 0.001 0.000 0.197 236 G C 1.191 176.109 174.900 0.030 0.000 1.017 236 G CA 0.782 45.898 45.100 0.026 0.000 0.713 236 G HN 0.564 nan 8.290 nan 0.000 0.481 237 S N -0.073 115.646 115.700 0.032 0.000 2.428 237 S HA 0.064 4.535 4.470 0.001 0.000 0.240 237 S C 0.996 175.619 174.600 0.038 0.000 1.036 237 S CA 1.494 59.716 58.200 0.038 0.000 1.009 237 S CB 0.081 63.308 63.200 0.044 0.000 0.803 237 S HN 0.754 nan 8.310 nan 0.000 0.486 238 I N 1.023 121.615 120.570 0.036 0.000 2.722 238 I HA 0.383 4.554 4.170 0.001 0.000 0.295 238 I C -3.020 173.117 176.117 0.033 0.000 1.161 238 I CA -2.807 58.514 61.300 0.034 0.000 1.032 238 I CB 2.609 40.631 38.000 0.036 0.000 1.244 238 I HN -0.161 nan 8.210 nan 0.000 0.421 239 P HA 0.037 nan 4.420 nan 0.000 0.271 239 P C 1.089 178.411 177.300 0.036 0.000 1.226 239 P CA -0.194 62.923 63.100 0.029 0.000 0.765 239 P CB 0.621 32.335 31.700 0.023 0.000 0.835 240 V N 2.771 122.711 119.914 0.043 0.000 2.353 240 V HA -0.383 3.738 4.120 0.001 0.000 0.260 240 V C 1.964 178.094 176.094 0.060 0.000 1.091 240 V CA 2.458 64.793 62.300 0.058 0.000 1.088 240 V CB -1.493 30.369 31.823 0.065 0.000 0.672 240 V HN 0.587 nan 8.190 nan 0.000 0.455 241 D N 0.363 120.788 120.400 0.042 0.000 2.088 241 D HA -0.257 4.384 4.640 0.001 0.000 0.191 241 D C 2.007 178.321 176.300 0.022 0.000 0.992 241 D CA 1.877 55.892 54.000 0.026 0.000 0.831 241 D CB -0.789 40.018 40.800 0.011 0.000 0.973 241 D HN 0.459 nan 8.370 nan 0.000 0.447 242 Q N 0.362 120.175 119.800 0.022 0.000 2.112 242 Q HA -0.080 4.261 4.340 0.001 0.000 0.206 242 Q C 2.656 178.675 176.000 0.032 0.000 0.987 242 Q CA 0.926 56.741 55.803 0.021 0.000 0.858 242 Q CB -0.807 27.943 28.738 0.020 0.000 0.905 242 Q HN 0.343 nan 8.270 nan 0.000 0.420 243 V N 0.683 120.623 119.914 0.045 0.000 3.099 243 V HA -0.163 3.958 4.120 0.001 0.000 0.269 243 V C 2.017 178.154 176.094 0.071 0.000 1.150 243 V CA 1.187 63.522 62.300 0.057 0.000 1.165 243 V CB -0.491 31.372 31.823 0.066 0.000 0.756 243 V HN 0.095 nan 8.190 nan 0.000 0.527 244 V N -1.964 117.988 119.914 0.063 0.000 3.359 244 V HA 0.068 4.189 4.120 0.001 0.000 0.245 244 V C 1.987 178.093 176.094 0.020 0.000 1.247 244 V CA 0.793 63.134 62.300 0.069 0.000 1.145 244 V CB 0.945 32.813 31.823 0.075 0.000 0.906 244 V HN 0.342 nan 8.190 nan 0.000 0.464 245 V N 0.594 120.510 119.914 0.004 0.000 2.273 245 V HA -0.121 4.000 4.120 0.001 0.000 0.242 245 V C 2.497 178.594 176.094 0.004 0.000 1.035 245 V CA 1.798 64.092 62.300 -0.009 0.000 1.013 245 V CB -0.851 30.965 31.823 -0.012 0.000 0.652 245 V HN 0.379 nan 8.190 nan 0.000 0.452 246 R N 0.731 121.239 120.500 0.012 0.000 2.127 246 R HA -0.116 4.225 4.340 0.001 0.000 0.238 246 R C 2.388 178.700 176.300 0.021 0.000 1.134 246 R CA 1.406 57.516 56.100 0.016 0.000 0.975 246 R CB -0.904 29.407 30.300 0.019 0.000 0.865 246 R HN 0.623 nan 8.270 nan 0.000 0.447 247 G N 2.014 110.831 108.800 0.029 0.000 2.604 247 G HA2 -0.268 3.693 3.960 0.001 0.000 0.216 247 G HA3 -0.268 3.693 3.960 0.001 0.000 0.216 247 G C 1.384 176.299 174.900 0.025 0.000 1.265 247 G CA 1.055 46.176 45.100 0.036 0.000 0.804 247 G HN 0.200 nan 8.290 nan 0.000 0.579 248 I N 1.246 121.828 120.570 0.020 0.000 2.381 248 I HA -0.206 3.965 4.170 0.001 0.000 0.255 248 I C 2.283 178.404 176.117 0.005 0.000 1.140 248 I CA 1.590 62.895 61.300 0.009 0.000 1.404 248 I CB -0.305 37.692 38.000 -0.006 0.000 1.075 248 I HN 0.214 nan 8.210 nan 0.000 0.433 249 D N 0.579 120.983 120.400 0.007 0.000 2.107 249 D HA -0.130 4.511 4.640 0.001 0.000 0.204 249 D C 2.134 178.440 176.300 0.010 0.000 0.978 249 D CA 1.929 55.933 54.000 0.006 0.000 0.852 249 D CB -0.188 40.616 40.800 0.006 0.000 1.008 249 D HN 0.133 nan 8.370 nan 0.000 0.458 250 T N 1.116 115.679 114.554 0.014 0.000 2.570 250 T HA -0.226 4.125 4.350 0.001 0.000 0.266 250 T C 1.884 176.591 174.700 0.012 0.000 1.071 250 T CA 1.768 63.878 62.100 0.017 0.000 1.172 250 T CB -0.770 68.112 68.868 0.023 0.000 0.864 250 T HN 0.171 nan 8.240 nan 0.000 0.421 251 L N 1.366 122.595 121.223 0.011 0.000 2.034 251 L HA -0.225 4.116 4.340 0.001 0.000 0.217 251 L C 2.505 179.377 176.870 0.002 0.000 1.077 251 L CA 2.180 57.023 54.840 0.006 0.000 0.769 251 L CB -1.097 40.965 42.059 0.006 0.000 0.890 251 L HN 0.378 nan 8.230 nan 0.000 0.435 252 Q N -0.429 119.373 119.800 0.003 0.000 1.975 252 Q HA -0.295 4.045 4.340 0.001 0.000 0.205 252 Q C 2.300 178.301 176.000 0.001 0.000 0.990 252 Q CA 2.450 58.254 55.803 0.001 0.000 0.845 252 Q CB -0.194 28.545 28.738 0.001 0.000 0.913 252 Q HN 0.572 nan 8.270 nan 0.000 0.420 253 K N 0.252 120.654 120.400 0.003 0.000 2.077 253 K HA -0.251 4.070 4.320 0.001 0.000 0.213 253 K C 2.206 178.806 176.600 -0.000 0.000 1.051 253 K CA 2.124 58.413 56.287 0.003 0.000 0.929 253 K CB -0.143 32.362 32.500 0.008 0.000 0.715 253 K HN 0.205 nan 8.250 nan 0.000 0.451 254 K N 0.416 120.816 120.400 -0.001 0.000 2.001 254 K HA -0.154 4.167 4.320 0.001 0.000 0.214 254 K C 1.951 178.547 176.600 -0.006 0.000 1.050 254 K CA 1.780 58.063 56.287 -0.005 0.000 0.934 254 K CB -0.334 32.163 32.500 -0.006 0.000 0.718 254 K HN -0.035 nan 8.250 nan 0.000 0.443 255 V N 1.215 121.126 119.914 -0.005 0.000 2.944 255 V HA -0.267 3.853 4.120 0.001 0.000 0.265 255 V C 2.080 178.171 176.094 -0.005 0.000 1.125 255 V CA 1.813 64.109 62.300 -0.005 0.000 1.145 255 V CB -1.025 30.796 31.823 -0.004 0.000 0.725 255 V HN 0.370 nan 8.190 nan 0.000 0.510 256 A N 1.064 123.882 122.820 -0.004 0.000 1.850 256 A HA -0.091 4.230 4.320 0.001 0.000 0.212 256 A C 2.479 180.059 177.584 -0.005 0.000 1.208 256 A CA 1.367 53.401 52.037 -0.004 0.000 0.609 256 A CB -0.883 18.116 19.000 -0.002 0.000 0.860 256 A HN 0.656 nan 8.150 nan 0.000 0.448 257 S N -0.140 115.556 115.700 -0.007 0.000 2.484 257 S HA -0.178 4.293 4.470 0.001 0.000 0.250 257 S C 1.487 176.080 174.600 -0.011 0.000 0.995 257 S CA 1.722 59.916 58.200 -0.010 0.000 0.967 257 S CB -0.606 62.586 63.200 -0.015 0.000 0.752 257 S HN 0.269 nan 8.310 nan 0.000 0.517 258 I N 0.313 120.877 120.570 -0.009 0.000 2.400 258 I HA 0.165 4.336 4.170 0.001 0.000 0.248 258 I C 2.158 178.271 176.117 -0.007 0.000 1.109 258 I CA 0.358 61.653 61.300 -0.009 0.000 1.425 258 I CB -0.723 37.272 38.000 -0.009 0.000 1.094 258 I HN 0.234 nan 8.210 nan 0.000 0.425 259 L N -0.371 120.848 121.223 -0.006 0.000 2.017 259 L HA -0.168 4.173 4.340 0.001 0.000 0.208 259 L C 2.351 179.218 176.870 -0.005 0.000 1.073 259 L CA 1.551 56.388 54.840 -0.005 0.000 0.745 259 L CB -0.950 41.107 42.059 -0.003 0.000 0.894 259 L HN 0.193 nan 8.230 nan 0.000 0.432 260 L N -0.436 120.784 121.223 -0.005 0.000 2.012 260 L HA -0.193 4.148 4.340 0.001 0.000 0.210 260 L C 2.465 179.331 176.870 -0.006 0.000 1.073 260 L CA 2.250 57.087 54.840 -0.005 0.000 0.748 260 L CB -1.011 41.045 42.059 -0.006 0.000 0.891 260 L HN 0.228 nan 8.230 nan 0.000 0.431 261 A N -0.872 121.943 122.820 -0.008 0.000 1.930 261 A HA -0.140 4.181 4.320 0.001 0.000 0.217 261 A C 2.285 179.864 177.584 -0.008 0.000 1.175 261 A CA 1.633 53.664 52.037 -0.009 0.000 0.627 261 A CB -0.922 18.071 19.000 -0.012 0.000 0.815 261 A HN 0.496 nan 8.150 nan 0.000 0.443 262 L N -0.448 120.771 121.223 -0.007 0.000 2.450 262 L HA -0.146 4.195 4.340 0.001 0.000 0.224 262 L C 2.372 179.240 176.870 -0.005 0.000 1.149 262 L CA 1.399 56.235 54.840 -0.006 0.000 0.816 262 L CB -0.345 41.711 42.059 -0.005 0.000 0.932 262 L HN 0.419 nan 8.230 nan 0.000 0.449 263 T N -1.540 113.011 114.554 -0.005 0.000 2.904 263 T HA -0.120 4.231 4.350 0.001 0.000 0.243 263 T C 1.533 176.231 174.700 -0.004 0.000 1.024 263 T CA 0.562 62.660 62.100 -0.004 0.000 1.158 263 T CB -0.013 68.853 68.868 -0.003 0.000 0.867 263 T HN 0.317 nan 8.240 nan 0.000 0.429 264 Q N 0.565 120.362 119.800 -0.004 0.000 2.576 264 Q HA 0.099 4.440 4.340 0.001 0.000 0.218 264 Q C 1.633 177.630 176.000 -0.005 0.000 0.983 264 Q CA 0.684 56.485 55.803 -0.005 0.000 0.920 264 Q CB -0.279 28.455 28.738 -0.006 0.000 0.973 264 Q HN 0.447 nan 8.270 nan 0.000 0.528 265 M N -0.838 118.759 119.600 -0.005 0.000 2.306 265 M HA 0.054 4.535 4.480 0.001 0.000 0.292 265 M C 0.211 176.509 176.300 -0.004 0.000 1.018 265 M CA 0.193 55.489 55.300 -0.005 0.000 1.007 265 M CB 0.795 33.391 32.600 -0.006 0.000 1.510 265 M HN -0.047 nan 8.290 nan 0.000 0.537 266 D N 0.142 120.540 120.400 -0.003 0.000 2.301 266 D HA -0.043 4.598 4.640 0.001 0.000 0.206 266 D C 1.651 177.949 176.300 -0.002 0.000 0.979 266 D CA 0.742 54.740 54.000 -0.003 0.000 0.874 266 D CB 0.281 41.080 40.800 -0.002 0.000 0.968 266 D HN 0.327 nan 8.370 nan 0.000 0.510 267 Q N 0.785 120.584 119.800 -0.002 0.000 2.234 267 Q HA -0.063 4.278 4.340 0.001 0.000 0.206 267 Q C 0.205 176.204 176.000 -0.002 0.000 0.980 267 Q CA 1.009 56.811 55.803 -0.002 0.000 0.869 267 Q CB 0.120 28.857 28.738 -0.002 0.000 0.912 267 Q HN 0.481 nan 8.270 nan 0.000 0.436 268 D N 0.000 120.398 120.400 -0.003 0.000 6.856 268 D HA 0.000 4.641 4.640 0.001 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683