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 3gpw_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.350 176.300 0.083 0.000 1.140 -1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 -1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 I N 1.466 121.941 120.570 -0.158 0.000 2.315 2 I HA 0.351 4.521 4.170 0.000 0.000 0.291 2 I C -0.145 175.876 176.117 -0.161 0.000 1.006 2 I CA -0.527 60.627 61.300 -0.243 0.000 1.265 2 I CB 0.332 37.971 38.000 -0.602 0.000 1.387 2 I HN 0.267 nan 8.210 nan 0.000 0.475 3 I N 8.093 128.614 120.570 -0.081 0.000 2.448 3 I HA 0.436 4.606 4.170 0.000 0.000 0.281 3 I C -0.296 175.808 176.117 -0.022 0.000 1.027 3 I CA -0.462 60.817 61.300 -0.035 0.000 1.111 3 I CB 1.370 39.407 38.000 0.062 0.000 1.236 3 I HN 0.316 nan 8.210 nan 0.000 0.452 4 L N 4.900 126.099 121.223 -0.041 0.000 2.370 4 L HA 0.930 5.270 4.340 0.000 0.000 0.266 4 L C 0.193 177.068 176.870 0.009 0.000 1.002 4 L CA -0.629 54.206 54.840 -0.008 0.000 0.818 4 L CB 2.681 44.724 42.059 -0.027 0.000 1.325 4 L HN 0.640 nan 8.230 nan 0.000 0.418 5 G N 1.862 110.693 108.800 0.052 0.000 2.719 5 G HA2 0.699 4.659 3.960 0.000 0.000 0.298 5 G HA3 0.699 4.659 3.960 0.000 0.000 0.298 5 G C -2.110 172.841 174.900 0.085 0.000 1.411 5 G CA -0.359 44.770 45.100 0.049 0.000 0.991 5 G HN 0.495 nan 8.290 nan 0.000 0.509 6 I N 0.848 121.465 120.570 0.078 0.000 2.571 6 I HA 0.639 4.809 4.170 0.000 0.000 0.289 6 I C -0.341 175.840 176.117 0.106 0.000 1.115 6 I CA -1.066 60.303 61.300 0.114 0.000 1.045 6 I CB 1.851 39.934 38.000 0.139 0.000 1.238 6 I HN 0.502 nan 8.210 nan 0.000 0.424 7 R N 7.894 128.453 120.500 0.098 0.000 2.215 7 R HA 0.653 4.993 4.340 0.000 0.000 0.336 7 R C -0.838 175.604 176.300 0.237 0.000 0.996 7 R CA -0.547 55.617 56.100 0.106 0.000 0.847 7 R CB 0.957 31.265 30.300 0.012 0.000 1.127 7 R HN 0.613 nan 8.270 nan 0.000 0.465 8 V N 1.553 121.585 119.914 0.197 0.000 3.653 8 V HA 0.376 4.496 4.120 0.000 0.000 0.281 8 V C 0.020 176.190 176.094 0.126 0.000 1.132 8 V CA -0.919 61.493 62.300 0.187 0.000 0.915 8 V CB 0.488 32.390 31.823 0.130 0.000 1.241 8 V HN 0.781 nan 8.190 nan 0.000 0.441 9 Q N 0.522 120.370 119.800 0.079 0.000 2.264 9 Q HA 0.112 4.452 4.340 0.000 0.000 0.296 9 Q C 0.808 176.866 176.000 0.097 0.000 1.103 9 Q CA 1.216 57.058 55.803 0.064 0.000 0.967 9 Q CB -0.300 28.460 28.738 0.038 0.000 1.090 9 Q HN 0.745 nan 8.270 nan 0.000 0.379 10 K N 1.433 121.796 120.400 -0.063 0.000 6.552 10 K HA -0.372 3.948 4.320 0.000 0.000 0.431 10 K C 0.213 176.759 176.600 -0.091 0.000 0.629 10 K CA 2.363 58.607 56.287 -0.071 0.000 1.394 10 K CB -1.598 30.847 32.500 -0.091 0.000 0.877 10 K HN 0.845 nan 8.250 nan 0.000 0.885 11 S N 0.134 115.955 115.700 0.201 0.000 2.718 11 S HA 0.617 5.087 4.470 0.000 0.000 0.300 11 S C -0.277 174.411 174.600 0.147 0.000 1.117 11 S CA -1.051 57.267 58.200 0.197 0.000 1.002 11 S CB 2.354 65.625 63.200 0.117 0.000 1.092 11 S HN 0.145 nan 8.310 nan 0.000 0.542 12 V N 1.667 121.659 119.914 0.131 0.000 2.495 12 V HA 0.513 4.633 4.120 0.000 0.000 0.298 12 V C -0.540 175.597 176.094 0.073 0.000 1.031 12 V CA -0.689 61.666 62.300 0.092 0.000 0.871 12 V CB 1.196 33.066 31.823 0.079 0.000 0.988 12 V HN 0.853 nan 8.190 nan 0.000 0.432 13 I N 5.447 126.054 120.570 0.061 0.000 2.433 13 I HA 0.506 4.676 4.170 0.000 0.000 0.292 13 I C -0.767 175.357 176.117 0.012 0.000 1.001 13 I CA -0.476 60.845 61.300 0.035 0.000 1.119 13 I CB 1.719 39.743 38.000 0.040 0.000 1.289 13 I HN 0.301 nan 8.210 nan 0.000 0.438 14 L N 5.746 126.960 121.223 -0.016 0.000 2.333 14 L HA 0.774 5.114 4.340 0.000 0.000 0.280 14 L C -0.204 176.610 176.870 -0.094 0.000 1.004 14 L CA -0.642 54.176 54.840 -0.037 0.000 0.820 14 L CB 1.924 43.968 42.059 -0.024 0.000 1.247 14 L HN 0.671 nan 8.230 nan 0.000 0.416 15 A N 2.330 125.080 122.820 -0.116 0.000 2.331 15 A HA 0.862 5.182 4.320 0.000 0.000 0.320 15 A C -0.637 176.852 177.584 -0.158 0.000 1.138 15 A CA -0.422 51.505 52.037 -0.184 0.000 0.790 15 A CB 1.470 20.328 19.000 -0.237 0.000 1.206 15 A HN 0.605 nan 8.150 nan 0.000 0.470 16 S N 0.987 116.589 115.700 -0.163 0.000 2.575 16 S HA 0.543 5.013 4.470 0.000 0.000 0.278 16 S C -0.005 174.522 174.600 -0.121 0.000 1.139 16 S CA -0.511 57.596 58.200 -0.154 0.000 0.954 16 S CB 1.624 64.722 63.200 -0.170 0.000 1.054 16 S HN 1.273 nan 8.310 nan 0.000 0.483 17 S N 2.272 117.894 115.700 -0.130 0.000 2.563 17 S HA 0.174 4.644 4.470 0.000 0.000 0.284 17 S C 0.531 175.157 174.600 0.042 0.000 1.331 17 S CA -0.315 57.879 58.200 -0.009 0.000 1.047 17 S CB 0.429 63.611 63.200 -0.032 0.000 0.859 17 S HN 0.740 nan 8.310 nan 0.000 0.514 18 K N 0.682 121.148 120.400 0.109 0.000 2.367 18 K HA 0.242 4.562 4.320 0.000 0.000 0.194 18 K C 0.722 177.366 176.600 0.072 0.000 1.027 18 K CA 0.329 56.658 56.287 0.069 0.000 1.075 18 K CB 0.210 32.750 32.500 0.067 0.000 0.845 18 K HN 0.744 nan 8.250 nan 0.000 0.529 19 A N 1.448 124.330 122.820 0.103 0.000 2.388 19 A HA 0.376 4.696 4.320 0.000 0.000 0.257 19 A C -0.211 177.417 177.584 0.072 0.000 1.095 19 A CA -0.242 51.847 52.037 0.085 0.000 0.791 19 A CB 0.668 19.732 19.000 0.105 0.000 1.029 19 A HN -0.010 nan 8.150 nan 0.000 0.489 20 V N 2.997 122.946 119.914 0.059 0.000 2.419 20 V HA 0.347 4.467 4.120 0.000 0.000 0.287 20 V C -0.189 175.934 176.094 0.048 0.000 1.017 20 V CA -0.345 61.989 62.300 0.056 0.000 0.844 20 V CB 1.440 33.296 31.823 0.054 0.000 1.011 20 V HN 0.950 nan 8.190 nan 0.000 0.429 21 T N 5.407 119.990 114.554 0.049 0.000 2.794 21 T HA 0.549 4.899 4.350 0.000 0.000 0.280 21 T C -0.093 174.628 174.700 0.036 0.000 0.987 21 T CA -0.702 61.422 62.100 0.041 0.000 0.993 21 T CB 1.216 70.109 68.868 0.043 0.000 0.939 21 T HN 0.330 nan 8.240 nan 0.000 0.449 22 R N 2.545 123.063 120.500 0.029 0.000 2.363 22 R HA 0.537 4.877 4.340 0.000 0.000 0.297 22 R C 1.004 177.316 176.300 0.020 0.000 1.208 22 R CA -0.033 56.082 56.100 0.025 0.000 1.121 22 R CB 0.538 30.852 30.300 0.024 0.000 1.124 22 R HN 1.069 nan 8.270 nan 0.000 0.561 23 G N 2.344 111.156 108.800 0.020 0.000 2.609 23 G HA2 -0.392 3.568 3.960 0.000 0.000 0.288 23 G HA3 -0.392 3.568 3.960 0.000 0.000 0.288 23 G C 0.717 175.625 174.900 0.015 0.000 1.211 23 G CA 0.328 45.438 45.100 0.016 0.000 0.963 23 G HN 0.481 nan 8.290 nan 0.000 0.541 24 I N 2.403 122.981 120.570 0.012 0.000 3.226 24 I HA 0.423 4.593 4.170 0.000 0.000 0.277 24 I C 0.924 177.047 176.117 0.010 0.000 1.243 24 I CA 1.423 62.728 61.300 0.010 0.000 1.459 24 I CB 0.065 38.069 38.000 0.007 0.000 1.093 24 I HN 0.411 nan 8.210 nan 0.000 0.453 25 S N -0.807 114.900 115.700 0.012 0.000 2.568 25 S HA 0.550 5.020 4.470 0.000 0.000 0.293 25 S C -0.657 173.954 174.600 0.017 0.000 1.089 25 S CA -0.650 57.557 58.200 0.012 0.000 0.945 25 S CB 2.430 65.636 63.200 0.011 0.000 1.077 25 S HN -0.196 nan 8.310 nan 0.000 0.485 26 V N 3.720 123.644 119.914 0.016 0.000 2.339 26 V HA 0.178 4.298 4.120 0.000 0.000 0.261 26 V C 1.006 177.113 176.094 0.021 0.000 1.058 26 V CA -0.081 62.232 62.300 0.021 0.000 0.897 26 V CB -0.037 31.796 31.823 0.018 0.000 1.052 26 V HN 0.822 nan 8.190 nan 0.000 0.480 27 L N 2.993 124.231 121.223 0.025 0.000 2.217 27 L HA 0.108 4.448 4.340 0.000 0.000 0.211 27 L C 1.119 178.004 176.870 0.025 0.000 1.107 27 L CA 1.248 56.102 54.840 0.024 0.000 0.783 27 L CB -0.092 41.982 42.059 0.026 0.000 0.919 27 L HN 0.527 nan 8.230 nan 0.000 0.442 28 K N -0.106 120.312 120.400 0.030 0.000 2.542 28 K HA 0.142 4.462 4.320 0.000 0.000 0.259 28 K C -1.380 175.240 176.600 0.034 0.000 0.932 28 K CA -0.425 55.881 56.287 0.031 0.000 0.820 28 K CB 1.711 34.232 32.500 0.035 0.000 1.345 28 K HN -0.107 nan 8.250 nan 0.000 0.432 29 D N 0.667 121.086 120.400 0.031 0.000 2.599 29 D HA 0.053 4.693 4.640 0.000 0.000 0.249 29 D C -0.054 176.267 176.300 0.036 0.000 1.313 29 D CA -0.209 53.811 54.000 0.034 0.000 0.815 29 D CB 0.488 41.302 40.800 0.023 0.000 1.077 29 D HN 0.326 nan 8.370 nan 0.000 0.492 30 S N -1.386 114.335 115.700 0.035 0.000 3.031 30 S HA 0.159 4.629 4.470 0.000 0.000 0.253 30 S C -0.264 174.354 174.600 0.030 0.000 0.996 30 S CA -0.773 57.447 58.200 0.032 0.000 1.098 30 S CB -0.061 63.156 63.200 0.028 0.000 1.042 30 S HN 0.009 nan 8.310 nan 0.000 0.593 31 D N 2.454 122.874 120.400 0.034 0.000 2.390 31 D HA 0.265 4.905 4.640 0.000 0.000 0.249 31 D C -0.705 175.601 176.300 0.011 0.000 1.144 31 D CA 0.402 54.422 54.000 0.033 0.000 0.880 31 D CB 0.777 41.603 40.800 0.043 0.000 1.182 31 D HN 0.185 nan 8.370 nan 0.000 0.451 32 D N 3.051 123.458 120.400 0.010 0.000 2.467 32 D HA 0.127 4.767 4.640 0.000 0.000 0.220 32 D C -0.597 175.661 176.300 -0.070 0.000 1.103 32 D CA -0.525 53.460 54.000 -0.025 0.000 0.886 32 D CB 0.506 41.306 40.800 -0.000 0.000 1.025 32 D HN 0.280 nan 8.370 nan 0.000 0.514 33 K N 2.342 122.617 120.400 -0.208 0.000 3.216 33 K HA 0.174 4.494 4.320 0.000 0.000 0.277 33 K C 0.021 176.033 176.600 -0.980 0.000 1.246 33 K CA -0.016 55.918 56.287 -0.588 0.000 1.227 33 K CB 0.407 32.591 32.500 -0.526 0.000 1.487 33 K HN 0.179 nan 8.250 nan 0.000 0.341 34 T N -0.118 114.184 114.554 -0.420 0.000 2.868 34 T HA 0.466 4.816 4.350 0.000 0.000 0.306 34 T C -1.638 173.182 174.700 0.200 0.000 1.224 34 T CA -0.889 61.123 62.100 -0.146 0.000 1.012 34 T CB 1.124 69.932 68.868 -0.101 0.000 1.221 34 T HN 0.079 nan 8.240 nan 0.000 0.499 35 R N 2.349 122.995 120.500 0.243 0.000 2.564 35 R HA 0.299 4.639 4.340 0.000 0.000 0.284 35 R C -1.012 175.344 176.300 0.094 0.000 1.031 35 R CA -0.719 55.488 56.100 0.178 0.000 0.904 35 R CB 1.871 32.281 30.300 0.183 0.000 1.199 35 R HN 0.752 nan 8.270 nan 0.000 0.443 36 Q N 3.738 123.568 119.800 0.050 0.000 2.307 36 Q HA 0.212 4.552 4.340 0.000 0.000 0.259 36 Q C 0.290 176.294 176.000 0.007 0.000 0.998 36 Q CA -0.065 55.751 55.803 0.022 0.000 0.923 36 Q CB 0.806 29.544 28.738 0.002 0.000 1.196 36 Q HN 0.643 nan 8.270 nan 0.000 0.416 37 L N 2.256 123.481 121.223 0.003 0.000 2.209 37 L HA 0.110 4.450 4.340 0.000 0.000 0.207 37 L C 0.629 177.479 176.870 -0.034 0.000 1.094 37 L CA 0.341 55.167 54.840 -0.024 0.000 0.790 37 L CB -0.053 41.990 42.059 -0.026 0.000 0.932 37 L HN 0.685 nan 8.230 nan 0.000 0.447 38 S N -3.357 112.331 115.700 -0.019 0.000 2.611 38 S HA 0.336 4.806 4.470 0.000 0.000 0.268 38 S C -2.403 172.182 174.600 -0.025 0.000 1.156 38 S CA -1.034 57.156 58.200 -0.016 0.000 0.817 38 S CB 1.348 64.541 63.200 -0.012 0.000 1.122 38 S HN -0.274 nan 8.310 nan 0.000 0.466 39 P HA -0.169 nan 4.420 nan 0.000 0.217 39 P C 0.319 177.396 177.300 -0.371 0.000 1.148 39 P CA 1.802 64.785 63.100 -0.195 0.000 0.834 39 P CB -0.366 31.217 31.700 -0.196 0.000 0.783 40 H N -2.289 116.785 119.070 0.007 0.000 2.581 40 H HA 0.328 4.884 4.556 0.000 0.000 0.275 40 H C -0.240 175.122 175.328 0.056 0.000 1.126 40 H CA 0.028 56.102 56.048 0.044 0.000 1.097 40 H CB 0.227 30.035 29.762 0.076 0.000 1.626 40 H HN -0.042 nan 8.280 nan 0.000 0.565 41 T N 1.400 116.010 114.554 0.093 0.000 2.937 41 T HA 0.393 4.743 4.350 0.000 0.000 0.297 41 T C -1.193 173.540 174.700 0.054 0.000 0.991 41 T CA -0.575 61.574 62.100 0.081 0.000 0.990 41 T CB 1.849 70.751 68.868 0.057 0.000 0.991 41 T HN 0.004 nan 8.240 nan 0.000 0.440 42 L N 3.432 124.696 121.223 0.068 0.000 2.362 42 L HA 0.828 5.168 4.340 0.000 0.000 0.271 42 L C -0.973 175.949 176.870 0.086 0.000 1.002 42 L CA -0.807 54.070 54.840 0.061 0.000 0.818 42 L CB 1.859 43.945 42.059 0.045 0.000 1.298 42 L HN 0.760 nan 8.230 nan 0.000 0.420 43 M N 3.543 123.205 119.600 0.105 0.000 2.259 43 M HA 0.573 5.053 4.480 0.000 0.000 0.304 43 M C -0.955 175.443 176.300 0.163 0.000 1.019 43 M CA -0.327 55.066 55.300 0.155 0.000 0.922 43 M CB 1.784 34.495 32.600 0.185 0.000 1.600 43 M HN 0.789 nan 8.290 nan 0.000 0.433 44 S N 3.720 119.482 115.700 0.103 0.000 2.638 44 S HA 0.927 5.397 4.470 0.000 0.000 0.298 44 S C -0.834 173.789 174.600 0.038 0.000 1.111 44 S CA -0.606 57.540 58.200 -0.090 0.000 1.027 44 S CB 1.368 64.517 63.200 -0.086 0.000 1.064 44 S HN 0.637 nan 8.310 nan 0.000 0.525 45 F N -2.148 117.841 119.950 0.066 0.000 2.678 45 F HA 0.927 5.454 4.527 0.000 0.000 0.308 45 F C -0.787 175.028 175.800 0.025 0.000 1.118 45 F CA -1.231 56.801 58.000 0.053 0.000 0.959 45 F CB 1.119 40.169 39.000 0.083 0.000 1.305 45 F HN 0.942 nan 8.300 nan 0.000 0.443 46 A N 0.951 123.894 122.820 0.204 0.000 2.574 46 A HA 0.999 5.319 4.320 0.000 0.000 0.297 46 A C -0.352 177.260 177.584 0.047 0.000 1.062 46 A CA -0.156 51.948 52.037 0.113 0.000 0.686 46 A CB 1.305 20.326 19.000 0.035 0.000 1.285 46 A HN 2.439 nan 8.150 nan 0.000 0.403 47 G N 0.076 108.897 108.800 0.034 0.000 2.441 47 G HA2 0.465 4.425 3.960 0.000 0.000 0.222 47 G HA3 0.465 4.425 3.960 0.000 0.000 0.222 47 G C -0.890 173.998 174.900 -0.020 0.000 1.254 47 G CA 0.005 45.082 45.100 -0.039 0.000 0.959 47 G HN 1.194 nan 8.290 nan 0.000 0.474 48 E N 1.185 121.358 120.200 -0.046 0.000 2.414 48 E HA 0.535 4.885 4.350 0.000 0.000 0.263 48 E C 1.524 178.133 176.600 0.016 0.000 1.000 48 E CA 1.194 57.579 56.400 -0.026 0.000 0.914 48 E CB 0.992 30.665 29.700 -0.045 0.000 0.948 48 E HN 1.374 nan 8.360 nan 0.000 0.444 49 A N 4.450 127.281 122.820 0.019 0.000 1.883 49 A HA -0.310 4.010 4.320 0.000 0.000 0.226 49 A C 1.944 179.555 177.584 0.045 0.000 1.512 49 A CA 2.827 54.885 52.037 0.035 0.000 0.738 49 A CB -1.691 17.324 19.000 0.025 0.000 0.848 49 A HN 0.803 nan 8.150 nan 0.000 0.477 50 G N -1.779 107.043 108.800 0.037 0.000 2.426 50 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 50 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 50 G C 1.051 175.990 174.900 0.066 0.000 1.156 50 G CA 1.123 46.251 45.100 0.045 0.000 0.802 50 G HN 0.482 nan 8.290 nan 0.000 0.534 51 D N 0.528 120.977 120.400 0.082 0.000 2.133 51 D HA -0.131 4.509 4.640 0.000 0.000 0.195 51 D C 2.459 178.834 176.300 0.125 0.000 0.997 51 D CA 1.449 55.551 54.000 0.170 0.000 0.840 51 D CB -0.701 40.196 40.800 0.163 0.000 0.947 51 D HN 0.192 nan 8.370 nan 0.000 0.452 52 T N 0.233 114.817 114.554 0.051 0.000 2.570 52 T HA -0.166 4.184 4.350 0.000 0.000 0.266 52 T C 2.091 176.630 174.700 -0.268 0.000 1.071 52 T CA 1.762 63.851 62.100 -0.018 0.000 1.172 52 T CB -0.352 68.590 68.868 0.123 0.000 0.864 52 T HN -0.054 nan 8.240 nan 0.000 0.421 53 V N 1.607 121.420 119.914 -0.170 0.000 2.379 53 V HA -0.114 4.006 4.120 0.000 0.000 0.245 53 V C 2.812 178.815 176.094 -0.152 0.000 1.044 53 V CA 1.461 63.615 62.300 -0.243 0.000 1.036 53 V CB -0.620 31.182 31.823 -0.036 0.000 0.664 53 V HN 0.456 nan 8.190 nan 0.000 0.453 54 Q N -0.734 119.057 119.800 -0.015 0.000 2.112 54 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 54 Q C 2.146 178.170 176.000 0.040 0.000 0.987 54 Q CA 2.240 58.079 55.803 0.061 0.000 0.858 54 Q CB -0.489 28.348 28.738 0.165 0.000 0.905 54 Q HN 0.702 nan 8.270 nan 0.000 0.420 55 F N 0.879 120.697 119.950 -0.220 0.000 2.084 55 F HA -0.189 4.338 4.527 0.000 0.000 0.296 55 F C 2.294 177.943 175.800 -0.251 0.000 1.111 55 F CA 1.362 59.102 58.000 -0.432 0.000 1.224 55 F CB -0.211 38.390 39.000 -0.665 0.000 0.991 55 F HN 0.062 nan 8.300 nan 0.000 0.471 56 A N 0.292 122.884 122.820 -0.379 0.000 1.892 56 A HA -0.279 4.041 4.320 0.000 0.000 0.218 56 A C 2.065 179.480 177.584 -0.280 0.000 1.188 56 A CA 2.225 53.995 52.037 -0.446 0.000 0.631 56 A CB -1.066 17.445 19.000 -0.814 0.000 0.822 56 A HN 0.596 nan 8.150 nan 0.000 0.447 57 E N -1.940 118.149 120.200 -0.185 0.000 2.106 57 E HA -0.192 4.158 4.350 0.000 0.000 0.192 57 E C 1.875 178.440 176.600 -0.060 0.000 0.984 57 E CA 1.313 57.662 56.400 -0.084 0.000 0.806 57 E CB -0.300 29.382 29.700 -0.029 0.000 0.750 57 E HN 0.808 nan 8.360 nan 0.000 0.458 58 Y N 1.449 121.632 120.300 -0.196 0.000 2.181 58 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 58 Y C 1.934 177.725 175.900 -0.183 0.000 1.146 58 Y CA 1.208 59.213 58.100 -0.159 0.000 1.164 58 Y CB -0.065 38.297 38.460 -0.162 0.000 0.982 58 Y HN -0.039 nan 8.280 nan 0.000 0.515 59 I N 0.809 121.109 120.570 -0.450 0.000 2.202 59 I HA -0.300 3.870 4.170 0.000 0.000 0.242 59 I C 2.498 178.455 176.117 -0.267 0.000 1.091 59 I CA 1.688 62.734 61.300 -0.423 0.000 1.368 59 I CB -1.493 36.238 38.000 -0.450 0.000 1.058 59 I HN 0.412 nan 8.210 nan 0.000 0.410 60 Q N 0.936 120.616 119.800 -0.200 0.000 2.045 60 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 60 Q C 2.326 178.247 176.000 -0.133 0.000 0.991 60 Q CA 2.669 58.396 55.803 -0.127 0.000 0.851 60 Q CB -0.077 28.615 28.738 -0.077 0.000 0.911 60 Q HN 0.474 nan 8.270 nan 0.000 0.418 61 A N 0.816 123.554 122.820 -0.135 0.000 1.873 61 A HA -0.303 4.017 4.320 0.000 0.000 0.218 61 A C 1.771 179.266 177.584 -0.148 0.000 1.193 61 A CA 2.127 54.098 52.037 -0.110 0.000 0.629 61 A CB -1.063 17.892 19.000 -0.076 0.000 0.826 61 A HN 0.592 nan 8.150 nan 0.000 0.447 62 N N -0.215 118.337 118.700 -0.246 0.000 2.166 62 N HA -0.107 4.633 4.740 0.000 0.000 0.186 62 N C 1.468 176.818 175.510 -0.266 0.000 1.019 62 N CA 1.595 54.486 53.050 -0.266 0.000 0.856 62 N CB -0.211 38.069 38.487 -0.344 0.000 0.993 62 N HN 0.432 nan 8.380 nan 0.000 0.426 63 I N 1.027 121.437 120.570 -0.266 0.000 2.286 63 I HA -0.177 3.993 4.170 0.000 0.000 0.245 63 I C 1.982 178.046 176.117 -0.089 0.000 1.104 63 I CA 1.229 62.395 61.300 -0.223 0.000 1.397 63 I CB -1.280 36.599 38.000 -0.202 0.000 1.072 63 I HN 0.286 nan 8.210 nan 0.000 0.417 64 Q N 0.202 119.956 119.800 -0.076 0.000 2.096 64 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 64 Q C 2.303 178.295 176.000 -0.014 0.000 0.982 64 Q CA 1.330 57.112 55.803 -0.034 0.000 0.850 64 Q CB -0.338 28.378 28.738 -0.037 0.000 0.901 64 Q HN 0.336 nan 8.270 nan 0.000 0.422 65 L N -0.274 120.930 121.223 -0.032 0.000 2.083 65 L HA -0.201 4.139 4.340 0.000 0.000 0.209 65 L C 2.095 178.961 176.870 -0.006 0.000 1.083 65 L CA 1.745 56.569 54.840 -0.026 0.000 0.752 65 L CB -0.652 41.382 42.059 -0.042 0.000 0.899 65 L HN 0.198 nan 8.230 nan 0.000 0.433 66 Y N -0.623 119.600 120.300 -0.127 0.000 2.200 66 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 66 Y C 2.571 178.436 175.900 -0.058 0.000 1.137 66 Y CA 1.726 59.759 58.100 -0.111 0.000 1.163 66 Y CB -0.054 38.299 38.460 -0.178 0.000 0.988 66 Y HN 0.243 nan 8.280 nan 0.000 0.518 67 S N 0.480 116.310 115.700 0.217 0.000 2.382 67 S HA -0.183 4.287 4.470 0.000 0.000 0.228 67 S C 1.861 176.506 174.600 0.075 0.000 1.027 67 S CA 1.421 59.714 58.200 0.155 0.000 0.991 67 S CB -0.285 62.959 63.200 0.073 0.000 0.823 67 S HN 0.406 nan 8.310 nan 0.000 0.469 68 I N 1.313 121.898 120.570 0.025 0.000 2.233 68 I HA -0.073 4.097 4.170 0.000 0.000 0.243 68 I C 2.623 178.721 176.117 -0.031 0.000 1.093 68 I CA 1.083 62.383 61.300 -0.001 0.000 1.380 68 I CB -0.919 37.074 38.000 -0.012 0.000 1.067 68 I HN 0.280 nan 8.210 nan 0.000 0.413 69 R N 0.878 121.331 120.500 -0.078 0.000 2.091 69 R HA -0.223 4.117 4.340 0.000 0.000 0.238 69 R C 1.723 177.939 176.300 -0.141 0.000 1.136 69 R CA 1.812 57.834 56.100 -0.131 0.000 0.959 69 R CB 0.063 30.236 30.300 -0.213 0.000 0.856 69 R HN 0.159 nan 8.270 nan 0.000 0.437 70 E N -0.032 120.075 120.200 -0.155 0.000 2.472 70 E HA -0.012 4.338 4.350 0.000 0.000 0.196 70 E C -0.577 176.052 176.600 0.049 0.000 1.033 70 E CA 0.265 56.611 56.400 -0.089 0.000 0.886 70 E CB 0.316 29.940 29.700 -0.126 0.000 0.944 70 E HN 0.255 nan 8.360 nan 0.000 0.492 71 D N -0.091 120.349 120.400 0.068 0.000 2.697 71 D HA -0.283 4.357 4.640 0.000 0.000 0.235 71 D C -1.405 175.029 176.300 0.223 0.000 1.167 71 D CA 0.706 54.768 54.000 0.102 0.000 0.656 71 D CB -1.132 39.705 40.800 0.062 0.000 1.025 71 D HN 0.221 nan 8.370 nan 0.000 0.419 72 Y N -0.517 119.821 120.300 0.064 0.000 2.592 72 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 72 Y C -1.191 174.773 175.900 0.107 0.000 1.136 72 Y CA -1.140 57.010 58.100 0.083 0.000 1.042 72 Y CB 1.363 39.883 38.460 0.099 0.000 1.325 72 Y HN 0.013 nan 8.280 nan 0.000 0.457 73 E N 4.967 124.941 120.200 -0.377 0.000 2.113 73 E HA 0.408 4.758 4.350 0.000 0.000 0.273 73 E C -1.179 175.211 176.600 -0.350 0.000 0.924 73 E CA -0.552 55.695 56.400 -0.256 0.000 0.764 73 E CB 0.808 30.397 29.700 -0.185 0.000 1.104 73 E HN 0.724 nan 8.360 nan 0.000 0.406 74 L N 3.330 124.419 121.223 -0.223 0.000 2.506 74 L HA 0.003 4.343 4.340 0.000 0.000 0.281 74 L C 0.799 177.562 176.870 -0.178 0.000 1.228 74 L CA 0.094 54.792 54.840 -0.237 0.000 0.850 74 L CB 0.583 42.387 42.059 -0.426 0.000 1.110 74 L HN 0.647 nan 8.230 nan 0.000 0.496 75 S N 2.442 118.070 115.700 -0.121 0.000 2.584 75 S HA 0.141 4.611 4.470 0.000 0.000 0.270 75 S C -1.833 172.728 174.600 -0.064 0.000 1.346 75 S CA -1.095 57.057 58.200 -0.079 0.000 1.018 75 S CB 0.873 64.049 63.200 -0.039 0.000 0.899 75 S HN 0.428 nan 8.310 nan 0.000 0.542 76 P HA -0.156 nan 4.420 nan 0.000 0.215 76 P C 1.853 179.118 177.300 -0.057 0.000 1.157 76 P CA 0.980 64.106 63.100 0.043 0.000 0.868 76 P CB -0.017 31.782 31.700 0.167 0.000 0.788 77 Q N -0.148 119.638 119.800 -0.024 0.000 2.135 77 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 77 Q C 1.993 177.868 176.000 -0.209 0.000 0.981 77 Q CA 2.260 57.958 55.803 -0.176 0.000 0.856 77 Q CB -0.870 27.878 28.738 0.016 0.000 0.902 77 Q HN 0.124 nan 8.270 nan 0.000 0.425 78 A N -0.249 122.496 122.820 -0.125 0.000 1.873 78 A HA -0.101 4.219 4.320 0.000 0.000 0.215 78 A C 2.357 179.868 177.584 -0.123 0.000 1.186 78 A CA 1.532 53.499 52.037 -0.116 0.000 0.616 78 A CB -0.720 18.204 19.000 -0.126 0.000 0.823 78 A HN 0.246 nan 8.150 nan 0.000 0.442 79 V N 1.065 120.893 119.914 -0.145 0.000 2.490 79 V HA -0.226 3.894 4.120 0.000 0.000 0.250 79 V C 2.980 179.049 176.094 -0.042 0.000 1.061 79 V CA 2.314 64.554 62.300 -0.100 0.000 1.064 79 V CB -0.727 31.036 31.823 -0.100 0.000 0.670 79 V HN 0.833 nan 8.190 nan 0.000 0.461 80 S N -0.916 114.669 115.700 -0.190 0.000 2.395 80 S HA -0.130 4.340 4.470 0.000 0.000 0.225 80 S C 2.037 176.544 174.600 -0.154 0.000 1.027 80 S CA 1.414 59.464 58.200 -0.249 0.000 0.965 80 S CB -0.304 62.453 63.200 -0.737 0.000 0.812 80 S HN 0.475 nan 8.310 nan 0.000 0.482 81 S N 1.078 116.694 115.700 -0.139 0.000 2.402 81 S HA 0.099 4.569 4.470 0.000 0.000 0.229 81 S C 1.267 175.872 174.600 0.009 0.000 1.021 81 S CA 1.031 59.192 58.200 -0.064 0.000 0.974 81 S CB -0.582 62.589 63.200 -0.048 0.000 0.800 81 S HN 0.648 nan 8.310 nan 0.000 0.484 82 F N 2.213 122.107 119.950 -0.093 0.000 2.113 82 F HA -0.119 4.408 4.527 0.000 0.000 0.297 82 F C 2.081 177.868 175.800 -0.022 0.000 1.103 82 F CA 1.120 59.082 58.000 -0.062 0.000 1.248 82 F CB -0.348 38.591 39.000 -0.102 0.000 0.999 82 F HN -0.051 nan 8.300 nan 0.000 0.475 83 V N 1.264 121.166 119.914 -0.020 0.000 2.343 83 V HA -0.273 3.847 4.120 0.000 0.000 0.247 83 V C 2.599 178.685 176.094 -0.013 0.000 1.051 83 V CA 2.184 64.463 62.300 -0.036 0.000 1.036 83 V CB -0.798 31.085 31.823 0.099 0.000 0.654 83 V HN 0.337 nan 8.190 nan 0.000 0.451 84 R N -0.202 120.283 120.500 -0.025 0.000 2.083 84 R HA -0.254 4.086 4.340 0.000 0.000 0.237 84 R C 2.455 178.727 176.300 -0.047 0.000 1.137 84 R CA 2.288 58.376 56.100 -0.020 0.000 0.951 84 R CB -0.318 29.966 30.300 -0.027 0.000 0.851 84 R HN 0.609 nan 8.270 nan 0.000 0.434 85 Q N -0.037 119.710 119.800 -0.087 0.000 2.135 85 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 85 Q C 1.737 177.677 176.000 -0.100 0.000 0.981 85 Q CA 1.583 57.329 55.803 -0.094 0.000 0.856 85 Q CB 0.120 28.795 28.738 -0.105 0.000 0.902 85 Q HN 0.308 nan 8.270 nan 0.000 0.425 86 E N 0.332 120.432 120.200 -0.167 0.000 2.077 86 E HA -0.172 4.178 4.350 0.000 0.000 0.193 86 E C 2.088 178.738 176.600 0.083 0.000 0.989 86 E CA 0.968 57.341 56.400 -0.045 0.000 0.800 86 E CB -0.174 29.501 29.700 -0.042 0.000 0.746 86 E HN 0.443 nan 8.360 nan 0.000 0.452 87 L N 0.236 121.490 121.223 0.051 0.000 2.072 87 L HA -0.060 4.280 4.340 0.000 0.000 0.205 87 L C 2.467 179.320 176.870 -0.029 0.000 1.079 87 L CA 0.982 55.810 54.840 -0.019 0.000 0.752 87 L CB -0.461 41.549 42.059 -0.082 0.000 0.906 87 L HN 0.023 nan 8.230 nan 0.000 0.436 88 A N -0.267 122.531 122.820 -0.036 0.000 2.125 88 A HA -0.140 4.180 4.320 0.000 0.000 0.219 88 A C 1.295 178.861 177.584 -0.029 0.000 1.156 88 A CA 0.934 52.944 52.037 -0.045 0.000 0.671 88 A CB -0.413 18.561 19.000 -0.043 0.000 0.794 88 A HN 0.256 nan 8.150 nan 0.000 0.459 89 K N 0.303 120.699 120.400 -0.008 0.000 2.111 89 K HA 0.280 4.600 4.320 0.000 0.000 0.249 89 K C -0.078 176.526 176.600 0.007 0.000 1.157 89 K CA -0.238 56.051 56.287 0.003 0.000 1.048 89 K CB -0.115 32.399 32.500 0.022 0.000 1.498 89 K HN 0.385 nan 8.250 nan 0.000 0.344 90 R N -0.512 119.967 120.500 -0.034 0.000 3.863 90 R HA -0.209 4.131 4.340 0.000 0.000 0.313 90 R C 0.294 176.576 176.300 -0.029 0.000 1.202 90 R CA 0.968 57.050 56.100 -0.030 0.000 0.852 90 R CB -2.159 28.125 30.300 -0.028 0.000 1.292 90 R HN 0.670 nan 8.270 nan 0.000 0.519 91 S N -1.163 114.515 115.700 -0.036 0.000 2.719 91 S HA 0.360 4.830 4.470 0.000 0.000 0.285 91 S C 1.150 175.719 174.600 -0.052 0.000 1.137 91 S CA -0.608 57.564 58.200 -0.046 0.000 1.012 91 S CB 1.959 65.121 63.200 -0.063 0.000 1.134 91 S HN 0.332 nan 8.310 nan 0.000 0.544 92 R N 0.327 120.791 120.500 -0.060 0.000 2.080 92 R HA -0.004 4.336 4.340 0.000 0.000 0.236 92 R C 0.817 177.077 176.300 -0.068 0.000 1.137 92 R CA 1.306 57.372 56.100 -0.057 0.000 0.943 92 R CB -0.061 30.204 30.300 -0.059 0.000 0.846 92 R HN 0.707 nan 8.270 nan 0.000 0.431 93 R N 0.878 121.317 120.500 -0.101 0.000 2.487 93 R HA 0.319 4.659 4.340 0.000 0.000 0.288 93 R C -2.596 173.603 176.300 -0.168 0.000 1.394 93 R CA -1.905 54.125 56.100 -0.116 0.000 1.155 93 R CB 1.539 31.763 30.300 -0.126 0.000 1.156 93 R HN 0.073 nan 8.270 nan 0.000 0.553 94 P HA -0.052 nan 4.420 nan 0.000 0.268 94 P C -1.105 176.138 177.300 -0.095 0.000 1.208 94 P CA 0.061 63.112 63.100 -0.082 0.000 0.777 94 P CB 0.380 32.091 31.700 0.019 0.000 0.875 95 Y N 1.113 121.365 120.300 -0.080 0.000 2.480 95 Y HA 0.095 4.645 4.550 0.000 0.000 0.341 95 Y C 1.206 177.030 175.900 -0.125 0.000 1.031 95 Y CA 0.557 58.569 58.100 -0.147 0.000 1.295 95 Y CB 0.268 38.538 38.460 -0.316 0.000 1.162 95 Y HN 0.280 nan 8.280 nan 0.000 0.523 96 Q N 3.698 123.512 119.800 0.023 0.000 2.963 96 Q HA 0.379 4.719 4.340 0.000 0.000 0.262 96 Q C -1.155 174.757 176.000 -0.146 0.000 1.318 96 Q CA -0.309 55.418 55.803 -0.127 0.000 1.089 96 Q CB 0.403 29.015 28.738 -0.211 0.000 1.424 96 Q HN 0.360 nan 8.270 nan 0.000 0.560 97 V N 1.485 121.318 119.914 -0.134 0.000 2.709 97 V HA 0.412 4.532 4.120 0.000 0.000 0.308 97 V C -0.429 175.571 176.094 -0.158 0.000 1.062 97 V CA -1.092 61.113 62.300 -0.159 0.000 0.901 97 V CB 2.253 33.924 31.823 -0.253 0.000 1.003 97 V HN 0.532 nan 8.190 nan 0.000 0.425 98 N N 2.256 120.848 118.700 -0.181 0.000 2.314 98 N HA 0.790 5.530 4.740 0.000 0.000 0.304 98 N C -0.787 174.573 175.510 -0.249 0.000 1.073 98 N CA -0.313 52.481 53.050 -0.427 0.000 0.822 98 N CB 2.726 40.672 38.487 -0.903 0.000 1.280 98 N HN 0.684 nan 8.380 nan 0.000 0.489 99 V N -1.067 118.791 119.914 -0.095 0.000 3.078 99 V HA 0.676 4.796 4.120 0.000 0.000 0.311 99 V C -1.001 175.308 176.094 0.360 0.000 1.138 99 V CA -0.911 61.513 62.300 0.207 0.000 1.007 99 V CB 2.298 34.284 31.823 0.273 0.000 1.045 99 V HN 0.424 nan 8.190 nan 0.000 0.432 100 L N 2.930 124.322 121.223 0.282 0.000 2.385 100 L HA 0.639 4.979 4.340 0.000 0.000 0.273 100 L C -0.986 175.998 176.870 0.190 0.000 0.990 100 L CA -0.508 54.465 54.840 0.222 0.000 0.821 100 L CB 2.093 44.243 42.059 0.152 0.000 1.279 100 L HN 0.600 nan 8.230 nan 0.000 0.412 101 I N 2.396 123.089 120.570 0.206 0.000 2.382 101 I HA 0.419 4.589 4.170 0.000 0.000 0.286 101 I C 0.286 176.522 176.117 0.198 0.000 1.002 101 I CA -0.376 61.044 61.300 0.200 0.000 1.135 101 I CB 1.919 40.045 38.000 0.211 0.000 1.288 101 I HN 0.624 nan 8.210 nan 0.000 0.448 102 G N 4.071 112.954 108.800 0.139 0.000 2.422 102 G HA2 0.707 4.667 3.960 0.000 0.000 0.317 102 G HA3 0.707 4.667 3.960 0.000 0.000 0.317 102 G C -0.508 174.467 174.900 0.125 0.000 1.210 102 G CA -0.532 44.635 45.100 0.111 0.000 0.930 102 G HN 0.760 nan 8.290 nan 0.000 0.468 103 G N -0.031 108.851 108.800 0.137 0.000 2.660 103 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 103 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 103 G C -2.068 172.926 174.900 0.157 0.000 1.369 103 G CA -0.786 44.407 45.100 0.154 0.000 0.912 103 G HN 0.551 nan 8.290 nan 0.000 0.479 104 Y N 1.467 121.824 120.300 0.095 0.000 2.356 104 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 104 Y C 0.739 176.647 175.900 0.013 0.000 0.958 104 Y CA -0.661 57.479 58.100 0.067 0.000 1.196 104 Y CB 1.614 40.136 38.460 0.104 0.000 1.137 104 Y HN 0.648 nan 8.280 nan 0.000 0.485 105 D N 2.376 122.579 120.400 -0.328 0.000 2.119 105 D HA -0.105 4.535 4.640 0.000 0.000 0.231 105 D C 0.088 176.264 176.300 -0.207 0.000 0.999 105 D CA 1.203 55.077 54.000 -0.209 0.000 0.915 105 D CB 0.225 40.916 40.800 -0.181 0.000 1.017 105 D HN 0.581 nan 8.370 nan 0.000 0.437 106 N N 1.007 119.630 118.700 -0.127 0.000 2.802 106 N HA 0.103 4.843 4.740 0.000 0.000 0.288 106 N C -0.783 174.577 175.510 -0.249 0.000 1.268 106 N CA 0.192 53.194 53.050 -0.081 0.000 1.035 106 N CB 0.569 39.098 38.487 0.070 0.000 1.353 106 N HN 0.250 nan 8.380 nan 0.000 0.522 107 K N 0.725 120.772 120.400 -0.588 0.000 2.523 107 K HA 0.403 4.723 4.320 0.000 0.000 0.257 107 K C -2.816 173.419 176.600 -0.607 0.000 0.932 107 K CA -1.470 54.552 56.287 -0.442 0.000 0.812 107 K CB 3.145 35.522 32.500 -0.206 0.000 1.326 107 K HN -0.041 nan 8.250 nan 0.000 0.433 108 P HA 0.219 nan 4.420 nan 0.000 0.281 108 P C -1.191 176.035 177.300 -0.123 0.000 1.249 108 P CA -0.294 62.716 63.100 -0.149 0.000 0.810 108 P CB 1.136 32.881 31.700 0.076 0.000 1.008 109 E N 0.621 120.766 120.200 -0.092 0.000 2.292 109 E HA 0.490 4.840 4.350 0.000 0.000 0.272 109 E C -1.344 175.141 176.600 -0.191 0.000 0.881 109 E CA -0.888 55.403 56.400 -0.181 0.000 0.754 109 E CB 2.036 31.645 29.700 -0.151 0.000 1.201 109 E HN 0.233 nan 8.360 nan 0.000 0.425 110 L N 3.257 124.271 121.223 -0.349 0.000 2.349 110 L HA 0.478 4.818 4.340 0.000 0.000 0.278 110 L C -1.962 174.657 176.870 -0.418 0.000 0.996 110 L CA -0.448 54.246 54.840 -0.242 0.000 0.825 110 L CB 0.651 42.621 42.059 -0.147 0.000 1.243 110 L HN 0.444 nan 8.230 nan 0.000 0.412 111 Y N 3.142 123.443 120.300 0.001 0.000 2.393 111 Y HA 0.570 5.120 4.550 0.000 0.000 0.341 111 Y C -0.106 175.814 175.900 0.033 0.000 0.988 111 Y CA -0.415 57.690 58.100 0.007 0.000 1.078 111 Y CB 1.863 40.338 38.460 0.025 0.000 1.203 111 Y HN 0.523 nan 8.280 nan 0.000 0.453 112 Q N 3.973 123.875 119.800 0.170 0.000 2.333 112 Q HA 0.685 5.025 4.340 0.000 0.000 0.268 112 Q C -1.639 174.483 176.000 0.203 0.000 1.007 112 Q CA -0.537 55.347 55.803 0.136 0.000 0.810 112 Q CB 1.188 29.907 28.738 -0.032 0.000 1.264 112 Q HN 0.737 nan 8.270 nan 0.000 0.452 113 I N 3.621 124.377 120.570 0.310 0.000 2.512 113 I HA 0.236 4.406 4.170 0.000 0.000 0.287 113 I C -0.574 175.679 176.117 0.227 0.000 1.069 113 I CA -0.968 60.465 61.300 0.221 0.000 1.056 113 I CB 1.752 39.842 38.000 0.150 0.000 1.229 113 I HN 0.644 nan 8.210 nan 0.000 0.429 114 D N 4.517 125.031 120.400 0.189 0.000 2.451 114 D HA 0.055 4.695 4.640 0.000 0.000 0.259 114 D C 0.956 177.281 176.300 0.041 0.000 1.201 114 D CA -0.401 53.670 54.000 0.117 0.000 1.028 114 D CB 0.377 41.299 40.800 0.204 0.000 1.095 114 D HN 0.652 nan 8.370 nan 0.000 0.539 115 Y N -1.626 118.597 120.300 -0.128 0.000 2.569 115 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 115 Y C 1.438 177.281 175.900 -0.095 0.000 1.144 115 Y CA 0.570 58.582 58.100 -0.147 0.000 1.321 115 Y CB -0.393 37.983 38.460 -0.139 0.000 0.982 115 Y HN 0.170 nan 8.280 nan 0.000 0.558 116 L N 0.753 121.631 121.223 -0.574 0.000 2.492 116 L HA 0.274 4.614 4.340 0.000 0.000 0.223 116 L C 1.638 178.381 176.870 -0.213 0.000 1.132 116 L CA 0.721 55.277 54.840 -0.473 0.000 0.850 116 L CB -0.375 41.409 42.059 -0.459 0.000 0.966 116 L HN 0.610 nan 8.230 nan 0.000 0.454 117 G N 0.313 109.032 108.800 -0.136 0.000 2.131 117 G HA2 -0.216 3.744 3.960 0.000 0.000 0.201 117 G HA3 -0.216 3.744 3.960 0.000 0.000 0.201 117 G C 0.163 175.038 174.900 -0.042 0.000 1.000 117 G CA -0.017 45.042 45.100 -0.068 0.000 0.680 117 G HN 0.228 nan 8.290 nan 0.000 0.514 118 T N 0.973 115.505 114.554 -0.037 0.000 2.737 118 T HA 0.488 4.838 4.350 0.000 0.000 0.296 118 T C 0.179 174.901 174.700 0.037 0.000 0.922 118 T CA 0.251 62.346 62.100 -0.007 0.000 1.079 118 T CB 1.732 70.596 68.868 -0.006 0.000 0.892 118 T HN 0.466 nan 8.240 nan 0.000 0.514 119 K N 2.712 123.133 120.400 0.035 0.000 2.270 119 K HA 0.742 5.062 4.320 0.000 0.000 0.255 119 K C -1.517 175.124 176.600 0.068 0.000 0.936 119 K CA -0.767 55.561 56.287 0.068 0.000 0.809 119 K CB 1.790 34.324 32.500 0.056 0.000 1.131 119 K HN 0.406 nan 8.250 nan 0.000 0.427 120 V N 2.410 122.378 119.914 0.091 0.000 3.012 120 V HA 0.347 4.467 4.120 0.000 0.000 0.307 120 V C -1.600 174.522 176.094 0.046 0.000 1.166 120 V CA -0.676 61.651 62.300 0.045 0.000 0.974 120 V CB 2.135 33.944 31.823 -0.023 0.000 1.040 120 V HN 0.912 nan 8.190 nan 0.000 0.428 121 E N 4.421 124.602 120.200 -0.031 0.000 2.166 121 E HA 0.672 5.022 4.350 0.000 0.000 0.275 121 E C -1.717 174.734 176.600 -0.249 0.000 0.941 121 E CA -0.366 55.910 56.400 -0.206 0.000 0.784 121 E CB 1.639 31.189 29.700 -0.250 0.000 1.115 121 E HN 0.610 nan 8.360 nan 0.000 0.399 122 L N 3.812 124.847 121.223 -0.313 0.000 2.409 122 L HA 0.400 4.740 4.340 0.000 0.000 0.255 122 L C -2.097 174.531 176.870 -0.403 0.000 1.027 122 L CA -1.975 52.639 54.840 -0.378 0.000 0.834 122 L CB 2.030 43.826 42.059 -0.437 0.000 1.426 122 L HN 0.320 nan 8.230 nan 0.000 0.411 123 P HA -0.027 nan 4.420 nan 0.000 0.220 123 P C -1.326 175.720 177.300 -0.424 0.000 1.152 123 P CA 1.086 63.869 63.100 -0.528 0.000 0.812 123 P CB 0.163 31.349 31.700 -0.857 0.000 0.792 124 Y N -4.304 115.757 120.300 -0.399 0.000 2.592 124 Y HA 0.771 5.321 4.550 0.000 0.000 0.334 124 Y C -0.314 175.472 175.900 -0.190 0.000 1.136 124 Y CA -1.545 56.406 58.100 -0.250 0.000 1.042 124 Y CB 0.625 38.945 38.460 -0.235 0.000 1.325 124 Y HN -0.078 nan 8.280 nan 0.000 0.457 125 G N 0.024 108.884 108.800 0.101 0.000 2.600 125 G HA2 0.899 4.859 3.960 0.000 0.000 0.293 125 G HA3 0.899 4.859 3.960 0.000 0.000 0.293 125 G C -1.972 173.051 174.900 0.204 0.000 1.408 125 G CA -0.443 44.743 45.100 0.144 0.000 0.782 125 G HN 1.514 nan 8.290 nan 0.000 0.482 126 A N -0.645 122.250 122.820 0.125 0.000 2.564 126 A HA 0.855 5.175 4.320 0.000 0.000 0.291 126 A C -1.733 175.701 177.584 -0.249 0.000 1.102 126 A CA -0.663 51.341 52.037 -0.055 0.000 0.660 126 A CB 1.400 20.348 19.000 -0.086 0.000 1.283 126 A HN 0.852 nan 8.150 nan 0.000 0.430 127 H N -0.798 118.277 119.070 0.008 0.000 2.747 127 H HA 0.671 5.227 4.556 0.000 0.000 0.371 127 H C 0.781 176.092 175.328 -0.029 0.000 1.161 127 H CA 0.562 56.612 56.048 0.003 0.000 1.167 127 H CB 1.676 31.451 29.762 0.021 0.000 1.732 127 H HN 1.995 nan 8.280 nan 0.000 0.544 128 G N 0.789 109.647 108.800 0.096 0.000 2.498 128 G HA2 -0.340 3.620 3.960 0.000 0.000 0.245 128 G HA3 -0.340 3.620 3.960 0.000 0.000 0.245 128 G C 0.104 174.968 174.900 -0.060 0.000 1.204 128 G CA 0.545 45.610 45.100 -0.059 0.000 0.933 128 G HN 0.558 nan 8.290 nan 0.000 0.574 129 Y N 1.648 122.032 120.300 0.140 0.000 2.490 129 Y HA 0.182 4.732 4.550 0.000 0.000 0.285 129 Y C 3.242 179.234 175.900 0.152 0.000 1.117 129 Y CA 1.442 59.645 58.100 0.171 0.000 1.262 129 Y CB -0.263 38.237 38.460 0.067 0.000 1.043 129 Y HN 0.417 nan 8.280 nan 0.000 0.553 130 S N 0.034 115.875 115.700 0.235 0.000 2.381 130 S HA -0.301 4.169 4.470 0.000 0.000 0.230 130 S C 2.474 177.017 174.600 -0.095 0.000 1.052 130 S CA 1.607 59.886 58.200 0.131 0.000 1.068 130 S CB -1.102 62.097 63.200 -0.002 0.000 0.918 130 S HN 0.668 nan 8.310 nan 0.000 0.448 131 G N 0.481 109.030 108.800 -0.418 0.000 2.442 131 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 131 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 131 G C 1.121 175.479 174.900 -0.904 0.000 1.141 131 G CA 0.697 45.019 45.100 -1.296 0.000 0.763 131 G HN 0.484 nan 8.290 nan 0.000 0.554 132 F N -0.144 119.538 119.950 -0.448 0.000 2.154 132 F HA -0.067 4.460 4.527 0.000 0.000 0.301 132 F C 2.389 178.014 175.800 -0.291 0.000 1.087 132 F CA 1.307 59.101 58.000 -0.342 0.000 1.274 132 F CB -0.314 38.440 39.000 -0.409 0.000 1.009 132 F HN 0.171 nan 8.300 nan 0.000 0.485 133 Y N -1.115 119.249 120.300 0.106 0.000 2.397 133 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 133 Y C 2.607 178.532 175.900 0.043 0.000 1.115 133 Y CA 1.187 59.333 58.100 0.077 0.000 1.208 133 Y CB -1.161 37.341 38.460 0.070 0.000 1.046 133 Y HN 0.057 nan 8.280 nan 0.000 0.552 134 T N -3.675 110.959 114.554 0.133 0.000 3.039 134 T HA -0.028 4.322 4.350 0.000 0.000 0.250 134 T C 1.601 176.425 174.700 0.207 0.000 1.052 134 T CA 0.275 62.446 62.100 0.119 0.000 1.125 134 T CB -0.659 68.254 68.868 0.075 0.000 0.908 134 T HN 0.004 nan 8.240 nan 0.000 0.473 135 F N 3.511 123.498 119.950 0.061 0.000 2.236 135 F HA -0.041 4.486 4.527 0.000 0.000 0.302 135 F C 2.905 178.741 175.800 0.061 0.000 1.073 135 F CA 0.564 58.601 58.000 0.062 0.000 1.336 135 F CB -1.175 37.848 39.000 0.038 0.000 1.040 135 F HN 0.434 nan 8.300 nan 0.000 0.507 136 S N -0.403 115.449 115.700 0.253 0.000 2.428 136 S HA -0.083 4.387 4.470 0.000 0.000 0.230 136 S C 2.057 176.764 174.600 0.178 0.000 1.014 136 S CA 0.615 58.919 58.200 0.175 0.000 0.957 136 S CB -0.801 62.475 63.200 0.128 0.000 0.784 136 S HN 0.399 nan 8.310 nan 0.000 0.499 137 L N 0.475 121.812 121.223 0.189 0.000 2.072 137 L HA 0.083 4.423 4.340 0.000 0.000 0.205 137 L C 2.546 179.553 176.870 0.229 0.000 1.079 137 L CA 0.955 55.940 54.840 0.242 0.000 0.752 137 L CB -0.523 41.636 42.059 0.166 0.000 0.906 137 L HN 0.302 nan 8.230 nan 0.000 0.436 138 L N -0.678 120.568 121.223 0.037 0.000 2.072 138 L HA -0.173 4.167 4.340 0.000 0.000 0.205 138 L C 2.110 178.865 176.870 -0.192 0.000 1.079 138 L CA 0.840 55.507 54.840 -0.289 0.000 0.752 138 L CB -0.561 40.945 42.059 -0.921 0.000 0.906 138 L HN 0.208 nan 8.230 nan 0.000 0.436 139 D N -1.131 119.279 120.400 0.017 0.000 2.221 139 D HA -0.211 4.429 4.640 0.000 0.000 0.204 139 D C 1.914 178.317 176.300 0.171 0.000 0.982 139 D CA 1.216 55.310 54.000 0.156 0.000 0.857 139 D CB 0.053 40.946 40.800 0.156 0.000 0.934 139 D HN 0.376 nan 8.370 nan 0.000 0.475 140 H N -0.418 118.676 119.070 0.040 0.000 2.287 140 H HA 0.027 4.583 4.556 0.000 0.000 0.309 140 H C 1.421 176.675 175.328 -0.123 0.000 1.059 140 H CA 1.648 57.660 56.048 -0.060 0.000 1.357 140 H CB -0.211 29.477 29.762 -0.124 0.000 1.409 140 H HN 0.136 nan 8.280 nan 0.000 0.515 141 H N -1.669 117.371 119.070 -0.050 0.000 2.548 141 H HA 0.050 4.606 4.556 0.000 0.000 0.268 141 H C -0.220 175.071 175.328 -0.062 0.000 0.975 141 H CA 0.322 56.297 56.048 -0.121 0.000 1.195 141 H CB -0.305 29.432 29.762 -0.042 0.000 1.397 141 H HN 0.288 nan 8.280 nan 0.000 0.572 142 Y N 2.465 122.756 120.300 -0.015 0.000 2.526 142 Y HA 0.183 4.733 4.550 0.000 0.000 0.330 142 Y C -0.187 175.725 175.900 0.019 0.000 1.156 142 Y CA -0.465 57.630 58.100 -0.007 0.000 1.419 142 Y CB 0.322 38.779 38.460 -0.006 0.000 1.250 142 Y HN -0.021 nan 8.280 nan 0.000 0.540 143 R N 6.901 126.810 120.500 -0.984 0.000 2.574 143 R HA 0.243 4.583 4.340 0.000 0.000 0.288 143 R C -2.271 173.512 176.300 -0.862 0.000 1.004 143 R CA -2.370 53.317 56.100 -0.688 0.000 0.895 143 R CB 1.314 31.423 30.300 -0.319 0.000 1.191 143 R HN 0.416 nan 8.270 nan 0.000 0.444 144 P HA -0.153 nan 4.420 nan 0.000 0.218 144 P C 0.341 177.573 177.300 -0.113 0.000 1.146 144 P CA 1.282 64.278 63.100 -0.173 0.000 0.813 144 P CB 0.302 31.988 31.700 -0.023 0.000 0.778 145 D N -2.584 117.735 120.400 -0.135 0.000 2.388 145 D HA 0.034 4.674 4.640 0.000 0.000 0.221 145 D C 0.447 176.704 176.300 -0.072 0.000 1.133 145 D CA -0.130 53.826 54.000 -0.073 0.000 0.831 145 D CB -0.950 39.816 40.800 -0.055 0.000 0.962 145 D HN 0.128 nan 8.370 nan 0.000 0.502 146 M N 1.173 120.706 119.600 -0.112 0.000 2.252 146 M HA 0.084 4.564 4.480 0.000 0.000 0.333 146 M C 0.890 177.182 176.300 -0.012 0.000 1.111 146 M CA 0.281 55.538 55.300 -0.072 0.000 1.140 146 M CB 0.703 33.249 32.600 -0.091 0.000 1.538 146 M HN 0.053 nan 8.290 nan 0.000 0.448 147 T N -1.195 113.358 114.554 -0.001 0.000 2.849 147 T HA 0.185 4.535 4.350 0.000 0.000 0.284 147 T C 1.037 175.758 174.700 0.034 0.000 1.004 147 T CA -0.754 61.356 62.100 0.017 0.000 1.021 147 T CB 0.989 69.864 68.868 0.011 0.000 1.013 147 T HN 0.687 nan 8.240 nan 0.000 0.527 148 T N 0.509 115.088 114.554 0.042 0.000 2.759 148 T HA -0.107 4.243 4.350 0.000 0.000 0.269 148 T C 1.774 176.507 174.700 0.054 0.000 1.042 148 T CA 1.782 63.914 62.100 0.054 0.000 1.140 148 T CB -0.441 68.455 68.868 0.048 0.000 0.864 148 T HN 0.828 nan 8.240 nan 0.000 0.455 149 E N 1.380 121.604 120.200 0.040 0.000 2.110 149 E HA -0.123 4.227 4.350 0.000 0.000 0.193 149 E C 2.053 178.675 176.600 0.036 0.000 0.988 149 E CA 1.296 57.718 56.400 0.037 0.000 0.804 149 E CB -0.126 29.587 29.700 0.021 0.000 0.745 149 E HN 0.594 nan 8.360 nan 0.000 0.458 150 E N -0.937 119.280 120.200 0.029 0.000 2.152 150 E HA -0.045 4.305 4.350 0.000 0.000 0.192 150 E C 2.025 178.651 176.600 0.042 0.000 0.983 150 E CA 0.713 57.127 56.400 0.022 0.000 0.818 150 E CB -0.156 29.546 29.700 0.003 0.000 0.758 150 E HN 0.400 nan 8.360 nan 0.000 0.467 151 G N 1.549 110.387 108.800 0.064 0.000 2.402 151 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 151 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 151 G C 1.595 176.559 174.900 0.107 0.000 1.162 151 G CA 0.281 45.437 45.100 0.094 0.000 0.777 151 G HN 0.078 nan 8.290 nan 0.000 0.539 152 L N 0.449 121.743 121.223 0.119 0.000 2.131 152 L HA -0.039 4.301 4.340 0.000 0.000 0.210 152 L C 2.288 179.267 176.870 0.182 0.000 1.092 152 L CA 0.898 55.856 54.840 0.197 0.000 0.759 152 L CB -0.258 41.921 42.059 0.199 0.000 0.903 152 L HN 0.094 nan 8.230 nan 0.000 0.435 153 D N -0.224 120.227 120.400 0.084 0.000 2.149 153 D HA -0.126 4.514 4.640 0.000 0.000 0.201 153 D C 2.028 178.341 176.300 0.022 0.000 0.972 153 D CA 0.785 54.802 54.000 0.029 0.000 0.835 153 D CB 0.036 40.834 40.800 -0.003 0.000 0.966 153 D HN 0.109 nan 8.370 nan 0.000 0.476 154 L N 0.552 121.792 121.223 0.028 0.000 2.093 154 L HA -0.018 4.322 4.340 0.000 0.000 0.208 154 L C 2.014 178.911 176.870 0.045 0.000 1.085 154 L CA 1.238 56.076 54.840 -0.003 0.000 0.755 154 L CB -0.516 41.558 42.059 0.025 0.000 0.904 154 L HN 0.012 nan 8.230 nan 0.000 0.435 155 L N -0.566 120.724 121.223 0.112 0.000 2.027 155 L HA -0.233 4.107 4.340 0.000 0.000 0.206 155 L C 2.635 179.650 176.870 0.241 0.000 1.074 155 L CA 1.591 56.518 54.840 0.146 0.000 0.745 155 L CB -0.557 41.583 42.059 0.136 0.000 0.898 155 L HN 0.318 nan 8.230 nan 0.000 0.433 156 K N 0.259 120.869 120.400 0.350 0.000 2.074 156 K HA -0.274 4.046 4.320 0.000 0.000 0.209 156 K C 2.162 178.840 176.600 0.130 0.000 1.048 156 K CA 1.692 58.149 56.287 0.283 0.000 0.926 156 K CB -0.160 32.333 32.500 -0.011 0.000 0.713 156 K HN 0.078 nan 8.250 nan 0.000 0.444 157 L N 1.142 122.401 121.223 0.060 0.000 2.046 157 L HA -0.202 4.138 4.340 0.000 0.000 0.208 157 L C 2.216 179.118 176.870 0.052 0.000 1.077 157 L CA 1.665 56.514 54.840 0.015 0.000 0.747 157 L CB -0.674 41.343 42.059 -0.070 0.000 0.896 157 L HN 0.317 nan 8.230 nan 0.000 0.432 158 C N -1.883 117.460 119.300 0.072 0.000 2.432 158 C HA -0.129 4.331 4.460 0.000 0.000 0.277 158 C C 2.722 177.775 174.990 0.105 0.000 1.249 158 C CA 0.926 59.994 59.018 0.083 0.000 1.725 158 C CB -0.816 26.967 27.740 0.073 0.000 2.028 158 C HN 0.467 nan 8.230 nan 0.000 0.477 159 V N 0.669 120.672 119.914 0.148 0.000 2.407 159 V HA -0.268 3.852 4.120 0.000 0.000 0.248 159 V C 2.426 178.638 176.094 0.195 0.000 1.055 159 V CA 1.873 64.302 62.300 0.215 0.000 1.049 159 V CB -0.825 31.189 31.823 0.319 0.000 0.662 159 V HN 0.645 nan 8.190 nan 0.000 0.455 160 Q N -0.315 119.561 119.800 0.126 0.000 2.079 160 Q HA -0.250 4.090 4.340 0.000 0.000 0.200 160 Q C 2.324 178.354 176.000 0.049 0.000 0.974 160 Q CA 1.691 57.537 55.803 0.071 0.000 0.840 160 Q CB -0.195 28.567 28.738 0.039 0.000 0.898 160 Q HN 0.629 nan 8.270 nan 0.000 0.430 161 E N 1.308 121.542 120.200 0.056 0.000 2.077 161 E HA -0.156 4.194 4.350 0.000 0.000 0.193 161 E C 1.777 178.369 176.600 -0.013 0.000 0.989 161 E CA 1.070 57.495 56.400 0.040 0.000 0.800 161 E CB -0.255 29.492 29.700 0.079 0.000 0.746 161 E HN 0.298 nan 8.360 nan 0.000 0.452 162 L N 0.273 121.505 121.223 0.015 0.000 2.046 162 L HA -0.137 4.203 4.340 0.000 0.000 0.208 162 L C 2.320 179.203 176.870 0.023 0.000 1.077 162 L CA 1.668 56.484 54.840 -0.039 0.000 0.747 162 L CB -0.378 41.757 42.059 0.126 0.000 0.896 162 L HN 0.185 nan 8.230 nan 0.000 0.432 163 E N -0.474 119.770 120.200 0.073 0.000 2.478 163 E HA -0.199 4.151 4.350 0.000 0.000 0.198 163 E C 1.896 178.445 176.600 -0.085 0.000 1.046 163 E CA 0.482 56.843 56.400 -0.065 0.000 0.870 163 E CB 0.192 29.837 29.700 -0.091 0.000 0.818 163 E HN 0.350 nan 8.360 nan 0.000 0.527 164 K N 0.316 120.677 120.400 -0.066 0.000 2.172 164 K HA 0.047 4.367 4.320 0.000 0.000 0.203 164 K C 1.841 178.394 176.600 -0.077 0.000 1.040 164 K CA 0.189 56.440 56.287 -0.060 0.000 0.974 164 K CB 0.451 32.934 32.500 -0.028 0.000 0.857 164 K HN -0.119 nan 8.250 nan 0.000 0.464 165 R N 0.093 120.520 120.500 -0.121 0.000 2.223 165 R HA 0.198 4.538 4.340 0.000 0.000 0.198 165 R C 0.763 176.934 176.300 -0.217 0.000 0.984 165 R CA 0.117 56.147 56.100 -0.118 0.000 1.018 165 R CB -0.008 30.280 30.300 -0.019 0.000 0.945 165 R HN 0.281 nan 8.270 nan 0.000 0.479 166 M N 2.102 121.464 119.600 -0.397 0.000 2.185 166 M HA 0.126 4.606 4.480 0.000 0.000 0.357 166 M C -1.391 174.849 176.300 -0.101 0.000 1.260 166 M CA -1.664 53.441 55.300 -0.325 0.000 1.124 166 M CB 1.313 33.705 32.600 -0.347 0.000 1.600 166 M HN -0.211 nan 8.290 nan 0.000 0.467 167 P HA -0.062 nan 4.420 nan 0.000 0.219 167 P C -0.188 177.105 177.300 -0.012 0.000 1.146 167 P CA 1.191 64.277 63.100 -0.023 0.000 0.808 167 P CB 0.202 31.892 31.700 -0.017 0.000 0.779 168 M N -0.492 119.122 119.600 0.022 0.000 2.409 168 M HA 0.171 4.652 4.480 0.000 0.000 0.329 168 M C -0.048 176.255 176.300 0.005 0.000 1.180 168 M CA -0.452 54.871 55.300 0.039 0.000 1.053 168 M CB 0.821 33.480 32.600 0.097 0.000 1.586 168 M HN -0.224 nan 8.290 nan 0.000 0.461 169 D N 2.732 123.110 120.400 -0.038 0.000 2.428 169 D HA 0.193 4.833 4.640 0.000 0.000 0.221 169 D C 0.023 176.273 176.300 -0.083 0.000 1.123 169 D CA -0.344 53.563 54.000 -0.155 0.000 0.869 169 D CB 0.258 40.986 40.800 -0.119 0.000 1.032 169 D HN 0.429 nan 8.370 nan 0.000 0.506 170 F N 1.773 121.719 119.950 -0.006 0.000 2.731 170 F HA 0.313 4.840 4.527 0.000 0.000 0.304 170 F C 0.960 176.762 175.800 0.003 0.000 1.133 170 F CA -0.829 57.172 58.000 0.002 0.000 1.380 170 F CB -0.092 38.910 39.000 0.004 0.000 1.079 170 F HN 0.014 nan 8.300 nan 0.000 0.550 171 K N 1.042 121.371 120.400 -0.119 0.000 3.071 171 K HA -0.152 4.168 4.320 0.000 0.000 0.265 171 K C 0.776 177.405 176.600 0.048 0.000 1.060 171 K CA 0.778 57.037 56.287 -0.046 0.000 0.767 171 K CB -2.121 30.394 32.500 0.024 0.000 1.241 171 K HN 1.148 nan 8.250 nan 0.000 0.486 172 G N -1.905 106.924 108.800 0.048 0.000 2.855 172 G HA2 -0.161 3.799 3.960 0.000 0.000 0.352 172 G HA3 -0.161 3.799 3.960 0.000 0.000 0.352 172 G C -0.170 174.934 174.900 0.340 0.000 1.415 172 G CA -0.077 45.167 45.100 0.240 0.000 0.871 172 G HN 1.092 nan 8.290 nan 0.000 0.543 173 V N -2.270 117.772 119.914 0.213 0.000 3.001 173 V HA 0.875 4.995 4.120 0.000 0.000 0.314 173 V C 0.437 176.508 176.094 -0.039 0.000 1.099 173 V CA -1.395 60.930 62.300 0.041 0.000 0.989 173 V CB 2.080 33.850 31.823 -0.089 0.000 1.040 173 V HN 1.027 nan 8.190 nan 0.000 0.434 174 I N 2.042 122.563 120.570 -0.082 0.000 2.377 174 I HA 0.575 4.745 4.170 0.000 0.000 0.293 174 I C -0.707 175.316 176.117 -0.157 0.000 0.987 174 I CA -0.814 60.437 61.300 -0.081 0.000 1.185 174 I CB 1.991 39.962 38.000 -0.049 0.000 1.341 174 I HN 0.482 nan 8.210 nan 0.000 0.455 175 V N 6.779 126.589 119.914 -0.174 0.000 2.581 175 V HA 0.492 4.612 4.120 0.000 0.000 0.303 175 V C -0.241 175.801 176.094 -0.086 0.000 1.041 175 V CA -0.795 61.386 62.300 -0.198 0.000 0.907 175 V CB 1.887 33.508 31.823 -0.335 0.000 0.994 175 V HN 0.643 nan 8.190 nan 0.000 0.442 176 K N 4.554 124.914 120.400 -0.066 0.000 2.464 176 K HA 0.675 4.995 4.320 0.000 0.000 0.253 176 K C -1.483 175.112 176.600 -0.009 0.000 0.933 176 K CA -0.696 55.574 56.287 -0.028 0.000 0.801 176 K CB 2.838 35.322 32.500 -0.026 0.000 1.271 176 K HN 0.474 nan 8.250 nan 0.000 0.430 177 I N 2.282 122.855 120.570 0.005 0.000 2.441 177 I HA 0.405 4.575 4.170 0.000 0.000 0.295 177 I C -0.402 175.728 176.117 0.022 0.000 0.994 177 I CA -1.256 60.056 61.300 0.021 0.000 1.144 177 I CB 1.811 39.825 38.000 0.024 0.000 1.314 177 I HN 0.207 nan 8.210 nan 0.000 0.445 178 V N 4.805 124.748 119.914 0.050 0.000 2.483 178 V HA 0.428 4.548 4.120 0.000 0.000 0.297 178 V C -0.736 175.423 176.094 0.108 0.000 1.027 178 V CA -0.405 61.936 62.300 0.068 0.000 0.855 178 V CB 1.648 33.530 31.823 0.098 0.000 0.995 178 V HN 0.961 nan 8.190 nan 0.000 0.424 179 D N 2.705 123.121 120.400 0.028 0.000 2.812 179 D HA 0.280 4.920 4.640 0.000 0.000 0.318 179 D C 0.891 176.889 176.300 -0.502 0.000 1.234 179 D CA -0.526 53.374 54.000 -0.168 0.000 0.989 179 D CB 0.841 41.541 40.800 -0.168 0.000 1.442 179 D HN 0.362 nan 8.370 nan 0.000 0.537 180 K N -0.773 118.882 120.400 -1.243 0.000 2.293 180 K HA -0.130 4.190 4.320 0.000 0.000 0.204 180 K C -0.319 176.176 176.600 -0.175 0.000 1.045 180 K CA 1.110 56.865 56.287 -0.887 0.000 0.933 180 K CB -0.465 31.621 32.500 -0.690 0.000 0.736 180 K HN 0.368 nan 8.250 nan 0.000 0.463 184 I N 1.332 121.832 120.570 -0.116 0.000 2.406 184 I HA 0.580 4.750 4.170 0.000 0.000 0.290 184 I C 0.083 176.174 176.117 -0.043 0.000 0.999 184 I CA -0.771 60.495 61.300 -0.056 0.000 1.124 184 I CB 2.067 40.040 38.000 -0.045 0.000 1.289 184 I HN 0.697 nan 8.210 nan 0.000 0.441 185 R N 4.671 125.156 120.500 -0.025 0.000 2.795 185 R HA 0.602 4.942 4.340 0.000 0.000 0.275 185 R C -1.270 175.027 176.300 -0.006 0.000 0.981 185 R CA -0.976 55.114 56.100 -0.016 0.000 0.917 185 R CB 1.952 32.243 30.300 -0.014 0.000 1.202 185 R HN 0.561 nan 8.270 nan 0.000 0.469 186 Q N 1.849 121.648 119.800 -0.001 0.000 2.271 186 Q HA 0.290 4.630 4.340 0.000 0.000 0.258 186 Q C -0.954 175.058 176.000 0.020 0.000 0.936 186 Q CA -0.895 54.910 55.803 0.004 0.000 0.909 186 Q CB 2.005 30.744 28.738 0.002 0.000 1.253 186 Q HN 0.585 nan 8.270 nan 0.000 0.440 187 V N 5.509 125.442 119.914 0.033 0.000 2.229 187 V HA -0.041 4.079 4.120 0.000 0.000 0.245 187 V C 0.714 176.859 176.094 0.085 0.000 1.243 187 V CA 0.105 62.448 62.300 0.071 0.000 1.176 187 V CB -0.326 31.570 31.823 0.122 0.000 1.323 187 V HN 0.888 nan 8.190 nan 0.000 0.499 188 D N 2.524 122.960 120.400 0.060 0.000 2.354 188 D HA -0.178 4.462 4.640 0.000 0.000 0.216 188 D C 0.539 176.886 176.300 0.078 0.000 0.970 188 D CA 0.808 54.843 54.000 0.058 0.000 0.905 188 D CB -0.021 40.801 40.800 0.038 0.000 0.903 188 D HN 0.681 nan 8.370 nan 0.000 0.508 189 D N -0.922 119.535 120.400 0.095 0.000 2.460 189 D HA 0.108 4.748 4.640 0.000 0.000 0.268 189 D C -0.596 175.782 176.300 0.132 0.000 1.153 189 D CA -0.824 53.227 54.000 0.086 0.000 0.929 189 D CB -0.169 40.655 40.800 0.041 0.000 1.015 189 D HN 0.125 nan 8.370 nan 0.000 0.502 190 F N 0.718 120.675 119.950 0.012 0.000 2.817 190 F HA 0.103 4.630 4.527 0.000 0.000 0.333 190 F C 1.607 177.417 175.800 0.017 0.000 1.085 190 F CA -0.023 57.986 58.000 0.016 0.000 1.170 190 F CB 0.753 39.766 39.000 0.022 0.000 1.066 190 F HN -0.054 nan 8.300 nan 0.000 0.564 191 Q N 1.275 121.158 119.800 0.139 0.000 2.508 191 Q HA 0.217 4.557 4.340 0.000 0.000 0.214 191 Q C 0.244 176.239 176.000 -0.008 0.000 0.979 191 Q CA 0.999 56.851 55.803 0.081 0.000 0.911 191 Q CB 0.045 28.818 28.738 0.059 0.000 0.969 191 Q HN 0.271 nan 8.270 nan 0.000 0.504 192 A N -0.199 122.575 122.820 -0.076 0.000 2.100 192 A HA 0.130 4.450 4.320 0.000 0.000 0.249 192 A C -0.824 176.668 177.584 -0.153 0.000 1.447 192 A CA -0.687 51.281 52.037 -0.115 0.000 1.397 192 A CB -0.269 18.695 19.000 -0.061 0.000 1.118 192 A HN 0.117 nan 8.150 nan 0.000 0.764 193 Q N 0.000 119.629 119.800 -0.285 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.650 55.803 -0.256 0.000 1.022 193 Q CB 0.000 28.512 28.738 -0.377 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481