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 1il4_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFPKQYPIIN FTTAGATVQS YTNFIRAVRG RLTTGADVRH EIPVLPNRVG DATA SEQUENCE LPINQRFILV ELSNHAELSV TLALDVTNAY VVGYRAGNSA YFFHPDNQED DATA SEQUENCE AEAITHLFTD VQNRYTFAFG GNYDRLEQLA GNLRENIELG NGPLEEAISA DATA SEQUENCE LYYYSTGGTQ LPTLARSFII CIQMISEAAR FQYIEGEMRT RIRYNRRSAP DATA SEQUENCE DPSVITLENS WGRLSTAIQE SNQGAFASPI QLQRRNGSKF SVYDVSILIP DATA SEQUENCE IIALMVYRCA PPPSSQF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.234 176.117 0.195 0.000 1.063 1 I CA 0.000 61.369 61.300 0.115 0.000 1.566 1 I CB 0.000 38.049 38.000 0.082 0.000 1.214 2 F N 5.380 125.330 119.950 -0.001 0.000 2.427 2 F HA 0.508 3.680 4.527 -2.258 0.000 0.352 2 F C -1.717 174.061 175.800 -0.038 0.000 1.100 2 F CA -2.390 55.601 58.000 -0.015 0.000 1.191 2 F CB 0.729 39.723 39.000 -0.010 0.000 1.128 2 F HN 0.288 nan 8.300 nan 0.000 0.533 3 P HA -0.012 nan 4.420 nan 0.000 0.259 3 P C -0.883 176.267 177.300 -0.250 0.000 1.211 3 P CA 0.062 63.022 63.100 -0.234 0.000 0.810 3 P CB 0.170 31.697 31.700 -0.289 0.000 0.815 4 K N 0.284 120.601 120.400 -0.139 0.000 6.568 4 K HA -0.181 2.784 4.320 -2.257 0.000 0.743 4 K C 0.002 176.497 176.600 -0.175 0.000 1.943 4 K CA 0.571 56.777 56.287 -0.135 0.000 1.677 4 K CB -1.334 31.073 32.500 -0.156 0.000 1.940 4 K HN 0.503 nan 8.250 nan 0.000 0.318 5 Q N 1.990 121.748 119.800 -0.070 0.000 2.327 5 Q HA 0.320 3.306 4.340 -2.257 0.000 0.254 5 Q C -0.595 175.383 176.000 -0.037 0.000 0.952 5 Q CA -0.074 55.713 55.803 -0.028 0.000 0.884 5 Q CB 0.453 29.241 28.738 0.084 0.000 1.224 5 Q HN 0.332 nan 8.270 nan 0.000 0.422 6 Y N 3.828 124.203 120.300 0.124 0.000 2.578 6 Y HA 0.117 3.315 4.550 -2.253 0.000 0.339 6 Y C -1.555 174.407 175.900 0.104 0.000 1.231 6 Y CA -1.423 56.745 58.100 0.112 0.000 1.461 6 Y CB -0.215 38.327 38.460 0.135 0.000 1.323 6 Y HN 0.568 nan 8.280 nan 0.000 0.590 7 P HA 0.083 nan 4.420 nan 0.000 0.267 7 P C -0.692 176.719 177.300 0.185 0.000 1.205 7 P CA 0.533 63.737 63.100 0.173 0.000 0.765 7 P CB 0.643 32.424 31.700 0.134 0.000 0.828 8 I N 3.996 124.665 120.570 0.166 0.000 2.378 8 I HA 0.324 3.140 4.170 -2.257 0.000 0.291 8 I C 0.199 176.415 176.117 0.166 0.000 0.992 8 I CA -1.013 60.394 61.300 0.178 0.000 1.154 8 I CB 1.336 39.441 38.000 0.176 0.000 1.315 8 I HN 0.132 nan 8.210 nan 0.000 0.448 9 I N 6.003 126.690 120.570 0.195 0.000 2.378 9 I HA 0.302 3.117 4.170 -2.257 0.000 0.291 9 I C -0.200 176.094 176.117 0.295 0.000 0.992 9 I CA -0.177 61.260 61.300 0.228 0.000 1.154 9 I CB 1.182 39.311 38.000 0.216 0.000 1.315 9 I HN 0.475 nan 8.210 nan 0.000 0.448 10 N N 5.438 124.295 118.700 0.261 0.000 2.472 10 N HA 0.742 4.128 4.740 -2.257 0.000 0.289 10 N C -1.264 174.389 175.510 0.238 0.000 1.156 10 N CA -0.403 52.774 53.050 0.212 0.000 0.940 10 N CB 1.432 39.995 38.487 0.126 0.000 1.200 10 N HN 0.426 nan 8.380 nan 0.000 0.511 11 F N -0.389 119.487 119.950 -0.124 0.000 2.665 11 F HA 0.535 3.710 4.527 -2.253 0.000 0.308 11 F C -1.202 174.470 175.800 -0.214 0.000 1.112 11 F CA -0.452 57.360 58.000 -0.314 0.000 0.972 11 F CB 1.778 40.211 39.000 -0.944 0.000 1.295 11 F HN 0.322 nan 8.300 nan 0.000 0.440 12 T N 1.714 115.629 114.554 -1.065 0.000 2.952 12 T HA 0.383 3.379 4.350 -2.257 0.000 0.305 12 T C 0.368 174.500 174.700 -0.947 0.000 1.064 12 T CA 0.175 61.829 62.100 -0.743 0.000 1.008 12 T CB 1.260 69.882 68.868 -0.409 0.000 1.078 12 T HN 0.798 nan 8.240 nan 0.000 0.459 13 T N 1.864 116.086 114.554 -0.554 0.000 3.148 13 T HA 0.297 3.293 4.350 -2.257 0.000 0.253 13 T C 1.956 176.479 174.700 -0.295 0.000 1.134 13 T CA 0.470 62.354 62.100 -0.360 0.000 1.051 13 T CB -0.123 68.659 68.868 -0.143 0.000 0.959 13 T HN 0.648 nan 8.240 nan 0.000 0.525 14 A N 2.469 125.057 122.820 -0.388 0.000 1.830 14 A HA 0.349 3.314 4.320 -2.257 0.000 0.214 14 A C 2.125 179.418 177.584 -0.485 0.000 1.218 14 A CA 1.149 52.812 52.037 -0.623 0.000 0.628 14 A CB -1.304 17.280 19.000 -0.694 0.000 0.860 14 A HN 0.609 nan 8.150 nan 0.000 0.454 15 G N -0.692 107.884 108.800 -0.374 0.000 4.084 15 G HA2 0.509 3.115 3.960 -2.257 0.000 0.293 15 G HA3 0.509 3.115 3.960 -2.257 0.000 0.293 15 G C 0.166 174.965 174.900 -0.168 0.000 1.303 15 G CA 0.462 45.425 45.100 -0.227 0.000 1.289 15 G HN 0.813 nan 8.290 nan 0.000 0.609 16 A N 1.148 123.857 122.820 -0.185 0.000 2.440 16 A HA 0.664 3.630 4.320 -2.257 0.000 0.251 16 A C 0.862 178.436 177.584 -0.017 0.000 1.089 16 A CA 0.462 52.435 52.037 -0.108 0.000 0.779 16 A CB 0.281 19.208 19.000 -0.122 0.000 1.022 16 A HN 0.714 nan 8.150 nan 0.000 0.492 17 T N -1.358 113.224 114.554 0.048 0.000 2.804 17 T HA 0.460 3.455 4.350 -2.257 0.000 0.290 17 T C 0.920 175.682 174.700 0.103 0.000 1.099 17 T CA -0.030 62.094 62.100 0.040 0.000 1.011 17 T CB 0.621 69.499 68.868 0.018 0.000 1.291 17 T HN 0.377 nan 8.240 nan 0.000 0.523 18 V N 0.951 120.900 119.914 0.059 0.000 2.332 18 V HA -0.204 2.562 4.120 -2.257 0.000 0.248 18 V C 2.963 179.150 176.094 0.154 0.000 1.055 18 V CA 2.377 64.736 62.300 0.098 0.000 1.038 18 V CB -1.021 30.815 31.823 0.023 0.000 0.651 18 V HN 0.965 nan 8.190 nan 0.000 0.450 19 Q N 0.703 120.566 119.800 0.106 0.000 2.002 19 Q HA -0.244 2.741 4.340 -2.257 0.000 0.204 19 Q C 2.508 178.596 176.000 0.146 0.000 0.988 19 Q CA 2.741 58.604 55.803 0.101 0.000 0.843 19 Q CB -0.243 28.535 28.738 0.066 0.000 0.908 19 Q HN 0.782 nan 8.270 nan 0.000 0.420 20 S N -0.450 115.353 115.700 0.171 0.000 2.387 20 S HA -0.243 2.872 4.470 -2.257 0.000 0.230 20 S C 1.899 176.726 174.600 0.378 0.000 1.035 20 S CA 1.341 59.684 58.200 0.237 0.000 1.014 20 S CB -0.963 62.355 63.200 0.196 0.000 0.836 20 S HN 0.598 nan 8.310 nan 0.000 0.466 21 Y N 3.033 123.492 120.300 0.265 0.000 2.145 21 Y HA -0.100 3.091 4.550 -2.265 0.000 0.286 21 Y C 2.642 178.628 175.900 0.144 0.000 1.145 21 Y CA 1.814 60.042 58.100 0.213 0.000 1.148 21 Y CB -1.093 37.452 38.460 0.141 0.000 0.981 21 Y HN 0.293 nan 8.280 nan 0.000 0.507 22 T N 0.736 115.349 114.554 0.098 0.000 2.684 22 T HA -0.198 2.797 4.350 -2.257 0.000 0.267 22 T C 1.596 176.271 174.700 -0.042 0.000 1.036 22 T CA 1.682 63.770 62.100 -0.020 0.000 1.148 22 T CB -0.404 68.495 68.868 0.052 0.000 0.863 22 T HN 0.331 nan 8.240 nan 0.000 0.436 23 N N 0.878 119.607 118.700 0.048 0.000 2.069 23 N HA -0.060 3.326 4.740 -2.257 0.000 0.191 23 N C 1.433 176.975 175.510 0.052 0.000 1.031 23 N CA 0.863 53.949 53.050 0.059 0.000 0.852 23 N CB -0.656 37.897 38.487 0.110 0.000 1.018 23 N HN 0.344 nan 8.380 nan 0.000 0.423 24 F N 1.735 121.634 119.950 -0.085 0.000 2.069 24 F HA -0.151 3.019 4.527 -2.263 0.000 0.298 24 F C 1.936 177.595 175.800 -0.236 0.000 1.113 24 F CA 1.188 59.098 58.000 -0.150 0.000 1.214 24 F CB -0.386 38.427 39.000 -0.311 0.000 0.978 24 F HN -0.087 nan 8.300 nan 0.000 0.474 25 I N 0.829 121.064 120.570 -0.558 0.000 2.163 25 I HA -0.278 2.538 4.170 -2.257 0.000 0.243 25 I C 2.537 178.432 176.117 -0.369 0.000 1.085 25 I CA 1.515 62.453 61.300 -0.604 0.000 1.347 25 I CB -1.475 36.217 38.000 -0.513 0.000 1.044 25 I HN 0.230 nan 8.210 nan 0.000 0.408 26 R N 0.690 121.055 120.500 -0.225 0.000 2.105 26 R HA -0.130 2.856 4.340 -2.257 0.000 0.239 26 R C 2.341 178.566 176.300 -0.126 0.000 1.135 26 R CA 1.532 57.552 56.100 -0.133 0.000 0.967 26 R CB -0.424 29.834 30.300 -0.069 0.000 0.861 26 R HN 0.391 nan 8.270 nan 0.000 0.442 27 A N 0.823 123.561 122.820 -0.136 0.000 1.877 27 A HA -0.109 2.856 4.320 -2.257 0.000 0.216 27 A C 2.407 179.908 177.584 -0.139 0.000 1.186 27 A CA 1.383 53.364 52.037 -0.094 0.000 0.620 27 A CB -0.545 18.434 19.000 -0.035 0.000 0.822 27 A HN 0.102 nan 8.150 nan 0.000 0.443 28 V N 0.151 119.896 119.914 -0.281 0.000 2.287 28 V HA -0.305 2.461 4.120 -2.257 0.000 0.248 28 V C 2.633 178.627 176.094 -0.166 0.000 1.053 28 V CA 2.337 64.473 62.300 -0.274 0.000 1.027 28 V CB -0.903 30.630 31.823 -0.484 0.000 0.646 28 V HN 0.529 nan 8.190 nan 0.000 0.447 29 R N 0.241 120.640 120.500 -0.168 0.000 2.091 29 R HA -0.135 2.850 4.340 -2.257 0.000 0.238 29 R C 2.470 178.734 176.300 -0.061 0.000 1.136 29 R CA 1.570 57.609 56.100 -0.101 0.000 0.959 29 R CB -0.898 29.347 30.300 -0.092 0.000 0.856 29 R HN 0.603 nan 8.270 nan 0.000 0.437 30 G N 0.333 109.098 108.800 -0.059 0.000 2.448 30 G HA2 -0.256 2.350 3.960 -2.257 0.000 0.219 30 G HA3 -0.256 2.350 3.960 -2.257 0.000 0.219 30 G C 1.515 176.403 174.900 -0.020 0.000 1.127 30 G CA 0.351 45.433 45.100 -0.031 0.000 0.766 30 G HN 0.145 nan 8.290 nan 0.000 0.552 31 R N -0.448 120.037 120.500 -0.025 0.000 2.161 31 R HA 0.327 3.312 4.340 -2.257 0.000 0.213 31 R C 2.522 178.820 176.300 -0.004 0.000 1.055 31 R CA 0.316 56.414 56.100 -0.004 0.000 0.996 31 R CB -0.335 29.970 30.300 0.007 0.000 0.901 31 R HN 0.379 nan 8.270 nan 0.000 0.456 32 L N -0.410 120.802 121.223 -0.019 0.000 2.007 32 L HA 0.014 2.999 4.340 -2.257 0.000 0.205 32 L C 0.779 177.646 176.870 -0.006 0.000 1.073 32 L CA 1.195 56.028 54.840 -0.012 0.000 0.744 32 L CB -0.608 41.441 42.059 -0.017 0.000 0.898 32 L HN 0.188 nan 8.230 nan 0.000 0.435 33 T N -3.271 111.280 114.554 -0.005 0.000 2.845 33 T HA 0.157 3.153 4.350 -2.257 0.000 0.288 33 T C 0.977 175.673 174.700 -0.007 0.000 0.980 33 T CA -0.155 61.944 62.100 -0.002 0.000 1.071 33 T CB 1.327 70.198 68.868 0.005 0.000 0.941 33 T HN 0.289 nan 8.240 nan 0.000 0.487 34 T N -0.826 113.722 114.554 -0.010 0.000 3.163 34 T HA 0.312 3.308 4.350 -2.257 0.000 0.260 34 T C 1.876 176.571 174.700 -0.008 0.000 1.156 34 T CA 0.430 62.523 62.100 -0.012 0.000 1.072 34 T CB -0.767 68.089 68.868 -0.021 0.000 0.937 34 T HN 1.531 nan 8.240 nan 0.000 0.528 35 G N 1.226 110.023 108.800 -0.005 0.000 2.383 35 G HA2 -0.132 2.473 3.960 -2.257 0.000 0.229 35 G HA3 -0.132 2.473 3.960 -2.257 0.000 0.229 35 G C 0.474 175.372 174.900 -0.004 0.000 1.089 35 G CA -0.114 44.984 45.100 -0.002 0.000 0.640 35 G HN 1.189 nan 8.290 nan 0.000 0.510 36 A N 0.015 122.829 122.820 -0.010 0.000 2.259 36 A HA 0.599 3.565 4.320 -2.257 0.000 0.278 36 A C 0.721 178.294 177.584 -0.019 0.000 1.107 36 A CA 1.384 53.411 52.037 -0.017 0.000 0.828 36 A CB 0.097 19.083 19.000 -0.022 0.000 1.111 36 A HN 1.899 nan 8.150 nan 0.000 0.498 37 D N -1.834 118.549 120.400 -0.029 0.000 3.729 37 D HA -0.057 3.229 4.640 -2.257 0.000 0.242 37 D C -0.505 175.785 176.300 -0.016 0.000 1.091 37 D CA 1.169 55.155 54.000 -0.024 0.000 1.096 37 D CB -1.382 39.414 40.800 -0.007 0.000 0.901 37 D HN 1.469 nan 8.370 nan 0.000 0.416 38 V N 1.127 121.021 119.914 -0.033 0.000 2.444 38 V HA 0.813 3.578 4.120 -2.257 0.000 0.294 38 V C -0.011 176.052 176.094 -0.053 0.000 1.022 38 V CA -0.880 61.407 62.300 -0.023 0.000 0.850 38 V CB 1.966 33.782 31.823 -0.011 0.000 0.992 38 V HN 0.250 nan 8.190 nan 0.000 0.426 39 R N 4.039 124.518 120.500 -0.035 0.000 2.229 39 R HA 0.440 3.426 4.340 -2.257 0.000 0.328 39 R C 0.034 176.336 176.300 0.004 0.000 1.009 39 R CA -0.453 55.591 56.100 -0.093 0.000 0.864 39 R CB 0.034 30.323 30.300 -0.020 0.000 1.085 39 R HN 1.040 nan 8.270 nan 0.000 0.453 40 H N 2.393 121.468 119.070 0.008 0.000 2.692 40 H HA -0.199 3.002 4.556 -2.258 0.000 0.316 40 H C -0.016 175.327 175.328 0.026 0.000 1.176 40 H CA 1.028 57.089 56.048 0.022 0.000 1.142 40 H CB -1.080 28.704 29.762 0.038 0.000 1.475 40 H HN 0.887 nan 8.280 nan 0.000 0.423 41 E N -2.509 117.735 120.200 0.073 0.000 3.975 41 E HA -0.236 2.760 4.350 -2.257 0.000 0.342 41 E C 0.089 176.726 176.600 0.061 0.000 0.677 41 E CA 1.263 57.700 56.400 0.061 0.000 1.238 41 E CB -0.770 28.974 29.700 0.073 0.000 1.665 41 E HN 0.563 nan 8.360 nan 0.000 0.429 42 I N 2.668 123.283 120.570 0.074 0.000 2.321 42 I HA 0.259 3.074 4.170 -2.257 0.000 0.291 42 I C -2.017 174.125 176.117 0.041 0.000 0.998 42 I CA -2.279 59.059 61.300 0.064 0.000 1.227 42 I CB 0.821 38.870 38.000 0.082 0.000 1.368 42 I HN -0.213 nan 8.210 nan 0.000 0.466 43 P HA 0.086 nan 4.420 nan 0.000 0.271 43 P C -0.648 176.669 177.300 0.029 0.000 1.216 43 P CA -0.029 63.085 63.100 0.024 0.000 0.776 43 P CB 1.319 33.032 31.700 0.021 0.000 0.881 44 V N 3.588 123.519 119.914 0.028 0.000 2.667 44 V HA 0.228 2.994 4.120 -2.257 0.000 0.308 44 V C 0.662 176.788 176.094 0.053 0.000 1.048 44 V CA -0.946 61.379 62.300 0.042 0.000 0.928 44 V CB 1.435 33.294 31.823 0.060 0.000 1.004 44 V HN 0.356 nan 8.190 nan 0.000 0.444 45 L N 5.192 126.459 121.223 0.074 0.000 2.417 45 L HA 0.387 3.373 4.340 -2.257 0.000 0.268 45 L C -2.148 174.739 176.870 0.028 0.000 1.158 45 L CA -1.285 53.595 54.840 0.067 0.000 0.819 45 L CB -0.231 41.900 42.059 0.120 0.000 1.112 45 L HN 0.440 nan 8.230 nan 0.000 0.458 46 P HA -0.043 nan 4.420 nan 0.000 0.265 46 P C -0.717 176.483 177.300 -0.167 0.000 1.187 46 P CA -0.004 63.035 63.100 -0.101 0.000 0.766 46 P CB 0.278 31.922 31.700 -0.093 0.000 0.820 47 N N 2.384 120.881 118.700 -0.338 0.000 2.411 47 N HA 0.022 3.408 4.740 -2.257 0.000 0.259 47 N C 1.282 176.629 175.510 -0.272 0.000 1.103 47 N CA -0.257 52.497 53.050 -0.494 0.000 0.954 47 N CB 0.401 38.309 38.487 -0.964 0.000 1.085 47 N HN 0.260 nan 8.380 nan 0.000 0.485 48 R N 2.377 122.771 120.500 -0.176 0.000 2.120 48 R HA -0.071 2.914 4.340 -2.257 0.000 0.234 48 R C 1.200 177.426 176.300 -0.124 0.000 1.123 48 R CA 1.098 57.116 56.100 -0.137 0.000 0.975 48 R CB -0.713 29.527 30.300 -0.100 0.000 0.866 48 R HN 0.298 nan 8.270 nan 0.000 0.446 49 V N 0.992 120.834 119.914 -0.120 0.000 2.453 49 V HA -0.172 2.593 4.120 -2.257 0.000 0.252 49 V C 1.956 177.992 176.094 -0.097 0.000 1.068 49 V CA 2.044 64.290 62.300 -0.091 0.000 1.070 49 V CB -0.465 31.315 31.823 -0.071 0.000 0.664 49 V HN 0.751 nan 8.190 nan 0.000 0.461 50 G N -1.277 107.447 108.800 -0.127 0.000 3.839 50 G HA2 0.342 2.948 3.960 -2.257 0.000 0.286 50 G HA3 0.342 2.948 3.960 -2.257 0.000 0.286 50 G C -0.249 174.583 174.900 -0.112 0.000 1.005 50 G CA -0.210 44.825 45.100 -0.109 0.000 0.824 50 G HN 0.299 nan 8.290 nan 0.000 0.489 51 L N 3.191 124.338 121.223 -0.126 0.000 2.281 51 L HA 0.506 3.491 4.340 -2.257 0.000 0.285 51 L C -1.769 175.034 176.870 -0.113 0.000 1.074 51 L CA -2.334 52.432 54.840 -0.125 0.000 0.817 51 L CB 0.706 42.676 42.059 -0.148 0.000 1.168 51 L HN -0.088 nan 8.230 nan 0.000 0.434 52 P HA 0.141 nan 4.420 nan 0.000 0.272 52 P C 1.169 178.416 177.300 -0.089 0.000 1.223 52 P CA -0.243 62.806 63.100 -0.086 0.000 0.784 52 P CB 1.034 32.691 31.700 -0.072 0.000 0.923 53 I N 1.123 121.634 120.570 -0.099 0.000 2.194 53 I HA -0.327 2.488 4.170 -2.257 0.000 0.246 53 I C 2.223 178.387 176.117 0.079 0.000 1.093 53 I CA 1.852 63.100 61.300 -0.087 0.000 1.355 53 I CB -0.848 36.991 38.000 -0.267 0.000 1.046 53 I HN 0.440 nan 8.210 nan 0.000 0.413 54 N N 1.266 119.973 118.700 0.011 0.000 2.205 54 N HA -0.238 3.147 4.740 -2.257 0.000 0.186 54 N C 1.265 176.866 175.510 0.151 0.000 1.015 54 N CA 1.328 54.383 53.050 0.008 0.000 0.862 54 N CB -0.558 37.865 38.487 -0.108 0.000 0.986 54 N HN 0.406 nan 8.380 nan 0.000 0.429 55 Q N -0.792 119.054 119.800 0.077 0.000 2.341 55 Q HA 0.302 3.288 4.340 -2.257 0.000 0.325 55 Q C 0.706 176.689 176.000 -0.028 0.000 0.920 55 Q CA -0.199 55.639 55.803 0.058 0.000 1.065 55 Q CB 1.018 29.752 28.738 -0.006 0.000 1.218 55 Q HN 0.237 nan 8.270 nan 0.000 0.434 56 R N -0.804 119.658 120.500 -0.063 0.000 2.287 56 R HA 0.296 3.281 4.340 -2.257 0.000 0.197 56 R C -0.711 175.118 176.300 -0.784 0.000 0.900 56 R CA 0.715 56.530 56.100 -0.475 0.000 1.052 56 R CB 0.680 30.567 30.300 -0.688 0.000 1.117 56 R HN 0.083 nan 8.270 nan 0.000 0.568 57 F N -0.533 119.266 119.950 -0.251 0.000 2.577 57 F HA 0.529 3.699 4.527 -2.262 0.000 0.318 57 F C -0.602 175.051 175.800 -0.244 0.000 1.065 57 F CA -1.265 56.504 58.000 -0.385 0.000 0.929 57 F CB 1.551 40.114 39.000 -0.728 0.000 1.237 57 F HN -0.316 nan 8.300 nan 0.000 0.468 58 I N 2.739 123.364 120.570 0.092 0.000 2.465 58 I HA 0.403 3.219 4.170 -2.257 0.000 0.291 58 I C -1.114 175.088 176.117 0.143 0.000 1.014 58 I CA -0.442 60.930 61.300 0.121 0.000 1.093 58 I CB 1.628 39.684 38.000 0.093 0.000 1.267 58 I HN 0.283 nan 8.210 nan 0.000 0.431 59 L N 6.877 128.208 121.223 0.181 0.000 2.312 59 L HA 0.560 3.546 4.340 -2.257 0.000 0.281 59 L C -0.409 176.601 176.870 0.234 0.000 1.070 59 L CA -0.362 54.613 54.840 0.226 0.000 0.805 59 L CB 1.475 43.696 42.059 0.270 0.000 1.174 59 L HN 0.217 nan 8.230 nan 0.000 0.434 60 V N 2.950 123.020 119.914 0.261 0.000 2.376 60 V HA 0.328 3.093 4.120 -2.257 0.000 0.287 60 V C -0.051 176.198 176.094 0.257 0.000 1.015 60 V CA -0.781 61.689 62.300 0.284 0.000 0.834 60 V CB 1.400 33.411 31.823 0.313 0.000 1.001 60 V HN 0.576 nan 8.190 nan 0.000 0.428 61 E N 4.080 124.418 120.200 0.230 0.000 2.052 61 E HA 0.322 3.317 4.350 -2.257 0.000 0.283 61 E C -1.198 175.481 176.600 0.131 0.000 1.071 61 E CA -0.502 55.998 56.400 0.166 0.000 0.851 61 E CB 1.366 31.150 29.700 0.140 0.000 1.066 61 E HN 0.391 nan 8.360 nan 0.000 0.396 62 L N 3.374 124.661 121.223 0.106 0.000 2.272 62 L HA 0.233 3.219 4.340 -2.257 0.000 0.289 62 L C -0.073 176.796 176.870 -0.001 0.000 1.032 62 L CA -0.233 54.646 54.840 0.066 0.000 0.810 62 L CB 1.408 43.520 42.059 0.087 0.000 1.205 62 L HN 0.329 nan 8.230 nan 0.000 0.422 63 S N 2.273 117.935 115.700 -0.062 0.000 2.503 63 S HA 0.632 3.747 4.470 -2.257 0.000 0.301 63 S C -0.357 174.165 174.600 -0.130 0.000 1.087 63 S CA -0.982 57.157 58.200 -0.102 0.000 1.042 63 S CB 1.479 64.617 63.200 -0.103 0.000 1.043 63 S HN 0.583 nan 8.310 nan 0.000 0.489 64 N N -0.163 118.463 118.700 -0.123 0.000 2.458 64 N HA 0.219 3.604 4.740 -2.257 0.000 0.271 64 N C 0.101 175.591 175.510 -0.034 0.000 1.210 64 N CA -0.680 52.317 53.050 -0.089 0.000 0.978 64 N CB 0.390 38.816 38.487 -0.102 0.000 1.206 64 N HN 0.751 nan 8.380 nan 0.000 0.536 65 H N 0.591 119.591 119.070 -0.117 0.000 2.556 65 H HA 0.275 3.477 4.556 -2.258 0.000 0.273 65 H C -0.594 174.684 175.328 -0.084 0.000 1.030 65 H CA 0.074 56.062 56.048 -0.100 0.000 1.156 65 H CB -0.352 29.360 29.762 -0.083 0.000 1.326 65 H HN 0.493 nan 8.280 nan 0.000 0.609 66 A N 0.545 123.368 122.820 0.005 0.000 3.045 66 A HA 0.328 3.293 4.320 -2.257 0.000 0.244 66 A C 0.453 177.980 177.584 -0.096 0.000 0.917 66 A CA 0.046 52.047 52.037 -0.060 0.000 1.075 66 A CB -0.069 18.890 19.000 -0.067 0.000 1.202 66 A HN 0.238 nan 8.150 nan 0.000 0.486 67 E N -0.683 119.466 120.200 -0.085 0.000 2.494 67 E HA -0.198 2.798 4.350 -2.257 0.000 0.249 67 E C -0.649 175.806 176.600 -0.242 0.000 1.184 67 E CA 0.862 57.190 56.400 -0.121 0.000 0.727 67 E CB -1.903 27.747 29.700 -0.083 0.000 1.281 67 E HN 0.691 nan 8.360 nan 0.000 0.405 68 L N 0.323 121.355 121.223 -0.319 0.000 2.295 68 L HA 0.501 3.487 4.340 -2.257 0.000 0.285 68 L C 0.142 176.786 176.870 -0.377 0.000 1.035 68 L CA -0.644 53.834 54.840 -0.603 0.000 0.806 68 L CB 1.853 43.513 42.059 -0.666 0.000 1.214 68 L HN -0.061 nan 8.230 nan 0.000 0.426 69 S N 2.150 117.649 115.700 -0.336 0.000 2.526 69 S HA 0.735 3.851 4.470 -2.257 0.000 0.293 69 S C -0.787 173.849 174.600 0.061 0.000 1.092 69 S CA -0.562 57.586 58.200 -0.086 0.000 0.980 69 S CB 2.687 65.868 63.200 -0.033 0.000 1.048 69 S HN 0.308 nan 8.310 nan 0.000 0.483 70 V N 2.105 122.062 119.914 0.073 0.000 3.012 70 V HA 0.668 3.433 4.120 -2.257 0.000 0.307 70 V C -1.154 175.013 176.094 0.120 0.000 1.166 70 V CA -0.381 62.001 62.300 0.136 0.000 0.974 70 V CB 2.744 34.650 31.823 0.139 0.000 1.040 70 V HN 0.961 nan 8.190 nan 0.000 0.428 71 T N 6.145 120.770 114.554 0.119 0.000 2.847 71 T HA 0.616 3.611 4.350 -2.257 0.000 0.291 71 T C -0.809 174.047 174.700 0.260 0.000 0.998 71 T CA -0.329 61.867 62.100 0.160 0.000 0.967 71 T CB 1.084 70.029 68.868 0.129 0.000 0.954 71 T HN 0.277 nan 8.240 nan 0.000 0.441 72 L N 2.518 123.923 121.223 0.304 0.000 2.357 72 L HA 0.731 3.716 4.340 -2.257 0.000 0.273 72 L C 0.512 177.597 176.870 0.360 0.000 1.080 72 L CA -0.462 54.586 54.840 0.346 0.000 0.803 72 L CB 0.753 42.985 42.059 0.288 0.000 1.174 72 L HN 0.775 nan 8.230 nan 0.000 0.443 73 A N 3.943 126.968 122.820 0.341 0.000 2.256 73 A HA 0.616 3.581 4.320 -2.257 0.000 0.317 73 A C -0.818 176.910 177.584 0.241 0.000 1.318 73 A CA -0.487 51.686 52.037 0.226 0.000 0.894 73 A CB 0.109 19.157 19.000 0.081 0.000 1.165 73 A HN 0.484 nan 8.150 nan 0.000 0.525 74 L N 2.563 123.920 121.223 0.224 0.000 2.276 74 L HA 0.288 3.273 4.340 -2.257 0.000 0.286 74 L C -0.044 176.978 176.870 0.253 0.000 1.061 74 L CA -0.113 54.854 54.840 0.212 0.000 0.807 74 L CB 1.381 43.519 42.059 0.131 0.000 1.177 74 L HN 0.683 nan 8.230 nan 0.000 0.429 75 D N 2.729 123.290 120.400 0.269 0.000 2.325 75 D HA -0.016 3.270 4.640 -2.257 0.000 0.251 75 D C 1.017 177.335 176.300 0.032 0.000 1.196 75 D CA 0.055 54.148 54.000 0.153 0.000 0.866 75 D CB 1.782 42.708 40.800 0.209 0.000 1.101 75 D HN 0.336 nan 8.370 nan 0.000 0.476 76 V N 4.078 123.945 119.914 -0.080 0.000 2.568 76 V HA -0.239 2.526 4.120 -2.257 0.000 0.253 76 V C 2.192 178.274 176.094 -0.020 0.000 1.072 76 V CA 2.719 64.989 62.300 -0.051 0.000 1.084 76 V CB -0.408 31.363 31.823 -0.087 0.000 0.676 76 V HN 0.798 nan 8.190 nan 0.000 0.469 77 T N -1.269 113.263 114.554 -0.037 0.000 3.085 77 T HA -0.022 2.974 4.350 -2.257 0.000 0.263 77 T C 1.017 175.795 174.700 0.130 0.000 1.127 77 T CA 1.032 63.140 62.100 0.013 0.000 1.103 77 T CB -0.260 68.585 68.868 -0.037 0.000 0.921 77 T HN 0.720 nan 8.240 nan 0.000 0.510 78 N N -0.050 118.752 118.700 0.170 0.000 2.036 78 N HA 0.259 3.645 4.740 -2.257 0.000 0.224 78 N C 0.594 176.182 175.510 0.130 0.000 1.381 78 N CA 0.217 53.459 53.050 0.321 0.000 0.746 78 N CB -0.249 38.450 38.487 0.353 0.000 1.213 78 N HN 0.517 nan 8.380 nan 0.000 0.524 79 A N 0.001 122.866 122.820 0.075 0.000 2.783 79 A HA -0.271 2.695 4.320 -2.257 0.000 0.292 79 A C -0.530 177.073 177.584 0.033 0.000 1.495 79 A CA 0.723 52.758 52.037 -0.003 0.000 0.787 79 A CB -2.812 16.101 19.000 -0.145 0.000 1.017 79 A HN 0.650 nan 8.150 nan 0.000 0.516 80 Y N -0.383 119.921 120.300 0.007 0.000 2.327 80 Y HA 0.466 3.666 4.550 -2.250 0.000 0.336 80 Y C 0.455 176.423 175.900 0.113 0.000 1.035 80 Y CA -0.163 57.955 58.100 0.029 0.000 1.165 80 Y CB 1.174 39.666 38.460 0.053 0.000 1.181 80 Y HN 0.287 nan 8.280 nan 0.000 0.494 81 V N 8.662 128.507 119.914 -0.115 0.000 2.397 81 V HA -0.031 2.735 4.120 -2.257 0.000 0.262 81 V C 0.962 177.242 176.094 0.311 0.000 1.047 81 V CA 0.455 62.822 62.300 0.112 0.000 1.003 81 V CB 0.084 31.973 31.823 0.110 0.000 1.037 81 V HN 0.888 nan 8.190 nan 0.000 0.480 82 V N 2.652 122.834 119.914 0.446 0.000 2.788 82 V HA 0.567 3.333 4.120 -2.257 0.000 0.251 82 V C 0.898 177.197 176.094 0.341 0.000 1.068 82 V CA 1.317 63.942 62.300 0.541 0.000 1.090 82 V CB -0.408 31.678 31.823 0.437 0.000 0.710 82 V HN 0.937 nan 8.190 nan 0.000 0.467 83 G N -0.631 108.282 108.800 0.188 0.000 2.340 83 G HA2 0.542 3.148 3.960 -2.257 0.000 0.299 83 G HA3 0.542 3.148 3.960 -2.257 0.000 0.299 83 G C -1.658 173.374 174.900 0.221 0.000 1.291 83 G CA -0.221 44.862 45.100 -0.027 0.000 0.841 83 G HN 0.988 nan 8.290 nan 0.000 0.500 84 Y N -1.156 119.093 120.300 -0.086 0.000 2.705 84 Y HA 0.895 4.093 4.550 -2.253 0.000 0.332 84 Y C -0.810 174.880 175.900 -0.351 0.000 1.221 84 Y CA -1.658 56.420 58.100 -0.036 0.000 1.059 84 Y CB 1.543 40.056 38.460 0.089 0.000 1.298 84 Y HN 0.756 nan 8.280 nan 0.000 0.459 85 R N 1.971 122.111 120.500 -0.600 0.000 2.621 85 R HA 0.911 3.897 4.340 -2.257 0.000 0.292 85 R C -1.991 174.130 176.300 -0.299 0.000 0.969 85 R CA -0.848 54.763 56.100 -0.815 0.000 0.887 85 R CB 1.859 31.328 30.300 -1.384 0.000 1.180 85 R HN 1.206 nan 8.270 nan 0.000 0.450 86 A N 2.685 125.370 122.820 -0.226 0.000 2.408 86 A HA 0.627 3.593 4.320 -2.257 0.000 0.295 86 A C 0.462 177.987 177.584 -0.098 0.000 1.040 86 A CA 0.026 52.045 52.037 -0.030 0.000 0.707 86 A CB 1.416 20.462 19.000 0.077 0.000 1.235 86 A HN 1.088 nan 8.150 nan 0.000 0.418 87 G N 2.194 110.971 108.800 -0.039 0.000 3.099 87 G HA2 -0.336 2.269 3.960 -2.257 0.000 0.331 87 G HA3 -0.336 2.269 3.960 -2.257 0.000 0.331 87 G C 0.527 175.390 174.900 -0.061 0.000 1.216 87 G CA 0.911 45.986 45.100 -0.041 0.000 0.977 87 G HN 1.098 nan 8.290 nan 0.000 0.600 88 N N 1.064 119.713 118.700 -0.084 0.000 2.307 88 N HA 0.358 3.743 4.740 -2.257 0.000 0.248 88 N C -0.842 174.580 175.510 -0.148 0.000 1.322 88 N CA 0.610 53.600 53.050 -0.099 0.000 0.861 88 N CB 1.012 39.461 38.487 -0.063 0.000 1.303 88 N HN 0.416 nan 8.380 nan 0.000 0.498 89 S N 0.249 115.840 115.700 -0.183 0.000 2.502 89 S HA 0.764 3.879 4.470 -2.257 0.000 0.304 89 S C -0.410 173.878 174.600 -0.520 0.000 1.097 89 S CA -0.661 57.364 58.200 -0.291 0.000 1.045 89 S CB 2.506 65.646 63.200 -0.100 0.000 1.019 89 S HN 0.248 nan 8.310 nan 0.000 0.481 90 A N 2.515 124.927 122.820 -0.679 0.000 2.330 90 A HA 0.807 3.773 4.320 -2.257 0.000 0.327 90 A C -1.615 175.338 177.584 -1.051 0.000 1.155 90 A CA -0.580 50.972 52.037 -0.808 0.000 0.803 90 A CB 0.501 19.215 19.000 -0.477 0.000 1.208 90 A HN 0.774 nan 8.150 nan 0.000 0.477 91 Y N 0.925 120.647 120.300 -0.963 0.000 2.338 91 Y HA 0.603 3.799 4.550 -2.257 0.000 0.333 91 Y C -0.770 174.578 175.900 -0.919 0.000 0.968 91 Y CA -0.380 57.210 58.100 -0.851 0.000 1.123 91 Y CB 1.731 39.763 38.460 -0.713 0.000 1.165 91 Y HN 0.592 nan 8.280 nan 0.000 0.452 92 F N 2.261 122.017 119.950 -0.324 0.000 2.522 92 F HA 0.569 3.740 4.527 -2.260 0.000 0.324 92 F C -0.480 175.246 175.800 -0.123 0.000 1.077 92 F CA -1.200 56.680 58.000 -0.200 0.000 0.944 92 F CB 1.031 39.967 39.000 -0.107 0.000 1.175 92 F HN 0.234 nan 8.300 nan 0.000 0.468 93 F N 0.096 120.255 119.950 0.349 0.000 2.410 93 F HA 0.172 3.356 4.527 -2.238 0.000 0.334 93 F C 0.714 176.649 175.800 0.225 0.000 1.134 93 F CA -0.648 57.519 58.000 0.279 0.000 1.227 93 F CB 0.113 39.239 39.000 0.211 0.000 1.194 93 F HN 0.406 nan 8.300 nan 0.000 0.571 94 H N 4.580 123.829 119.070 0.297 0.000 3.138 94 H HA 0.140 3.341 4.556 -2.260 0.000 0.275 94 H C -2.204 173.221 175.328 0.162 0.000 0.997 94 H CA -2.051 54.101 56.048 0.173 0.000 1.460 94 H CB -0.021 29.817 29.762 0.128 0.000 1.524 94 H HN 0.196 nan 8.280 nan 0.000 0.532 95 P HA -0.001 nan 4.420 nan 0.000 0.269 95 P C -0.267 176.806 177.300 -0.377 0.000 1.215 95 P CA -0.158 62.814 63.100 -0.213 0.000 0.780 95 P CB 1.096 32.712 31.700 -0.140 0.000 0.898 96 D N 0.265 120.545 120.400 -0.200 0.000 2.349 96 D HA 0.006 3.291 4.640 -2.257 0.000 0.215 96 D C 0.332 176.565 176.300 -0.111 0.000 1.016 96 D CA 0.866 54.778 54.000 -0.148 0.000 0.870 96 D CB -0.114 40.626 40.800 -0.099 0.000 0.917 96 D HN 0.573 nan 8.370 nan 0.000 0.524 97 N N -2.114 116.519 118.700 -0.110 0.000 2.859 97 N HA 0.017 3.402 4.740 -2.257 0.000 0.250 97 N C 0.043 175.519 175.510 -0.056 0.000 1.341 97 N CA -0.762 52.248 53.050 -0.066 0.000 0.881 97 N CB 1.065 39.524 38.487 -0.047 0.000 1.516 97 N HN -0.263 nan 8.380 nan 0.000 0.503 98 Q N -0.036 119.745 119.800 -0.032 0.000 2.135 98 Q HA -0.205 2.781 4.340 -2.257 0.000 0.204 98 Q C 0.624 176.615 176.000 -0.014 0.000 0.981 98 Q CA 1.934 57.725 55.803 -0.020 0.000 0.856 98 Q CB -0.025 28.708 28.738 -0.008 0.000 0.902 98 Q HN 0.763 nan 8.270 nan 0.000 0.425 99 E N 0.351 120.543 120.200 -0.014 0.000 2.058 99 E HA -0.207 2.788 4.350 -2.257 0.000 0.194 99 E C 1.728 178.331 176.600 0.005 0.000 0.997 99 E CA 1.410 57.806 56.400 -0.007 0.000 0.801 99 E CB -0.034 29.656 29.700 -0.017 0.000 0.746 99 E HN 0.435 nan 8.360 nan 0.000 0.450 100 D N 0.309 120.705 120.400 -0.006 0.000 2.144 100 D HA -0.074 3.211 4.640 -2.257 0.000 0.200 100 D C 1.892 178.205 176.300 0.022 0.000 0.978 100 D CA 1.105 55.117 54.000 0.021 0.000 0.833 100 D CB -0.226 40.569 40.800 -0.008 0.000 0.961 100 D HN 0.157 nan 8.370 nan 0.000 0.470 101 A N 1.220 124.028 122.820 -0.020 0.000 1.933 101 A HA -0.201 2.764 4.320 -2.257 0.000 0.218 101 A C 2.107 179.671 177.584 -0.033 0.000 1.175 101 A CA 1.490 53.498 52.037 -0.048 0.000 0.628 101 A CB -0.411 18.559 19.000 -0.050 0.000 0.814 101 A HN 0.116 nan 8.150 nan 0.000 0.444 102 E N 0.465 120.674 120.200 0.015 0.000 2.106 102 E HA -0.131 2.865 4.350 -2.257 0.000 0.192 102 E C 2.102 178.809 176.600 0.178 0.000 0.984 102 E CA 1.279 57.718 56.400 0.064 0.000 0.806 102 E CB -0.283 29.456 29.700 0.065 0.000 0.750 102 E HN 0.474 nan 8.360 nan 0.000 0.458 103 A N 0.773 123.695 122.820 0.168 0.000 1.897 103 A HA -0.096 2.869 4.320 -2.257 0.000 0.215 103 A C 2.180 179.916 177.584 0.253 0.000 1.181 103 A CA 0.958 53.166 52.037 0.284 0.000 0.620 103 A CB -0.483 18.692 19.000 0.292 0.000 0.821 103 A HN 0.250 nan 8.150 nan 0.000 0.443 104 I N 1.061 121.632 120.570 0.002 0.000 2.335 104 I HA -0.225 2.591 4.170 -2.257 0.000 0.251 104 I C 2.698 178.507 176.117 -0.515 0.000 1.129 104 I CA 2.087 63.160 61.300 -0.379 0.000 1.402 104 I CB -0.548 37.199 38.000 -0.422 0.000 1.069 104 I HN 0.550 nan 8.210 nan 0.000 0.424 105 T N -2.862 111.519 114.554 -0.288 0.000 3.025 105 T HA -0.198 2.797 4.350 -2.257 0.000 0.270 105 T C 1.677 176.187 174.700 -0.317 0.000 1.126 105 T CA 1.266 63.163 62.100 -0.338 0.000 1.105 105 T CB -0.670 68.037 68.868 -0.268 0.000 0.884 105 T HN 0.472 nan 8.240 nan 0.000 0.522 106 H N -0.012 118.981 119.070 -0.129 0.000 2.548 106 H HA 0.276 3.477 4.556 -2.258 0.000 0.265 106 H C 0.363 175.649 175.328 -0.071 0.000 0.969 106 H CA -0.135 55.946 56.048 0.054 0.000 1.155 106 H CB 0.218 30.178 29.762 0.330 0.000 1.394 106 H HN 0.299 nan 8.280 nan 0.000 0.570 107 L N 1.155 122.252 121.223 -0.211 0.000 2.371 107 L HA 0.013 2.998 4.340 -2.257 0.000 0.272 107 L C 0.308 177.053 176.870 -0.210 0.000 1.124 107 L CA -0.040 54.562 54.840 -0.397 0.000 0.816 107 L CB -0.362 41.367 42.059 -0.549 0.000 1.129 107 L HN 0.201 nan 8.230 nan 0.000 0.448 108 F N 0.290 120.262 119.950 0.037 0.000 3.019 108 F HA -0.251 2.920 4.527 -2.261 0.000 0.259 108 F C 1.869 177.588 175.800 -0.134 0.000 0.976 108 F CA 0.915 58.896 58.000 -0.031 0.000 0.876 108 F CB -2.497 36.489 39.000 -0.024 0.000 0.784 108 F HN 0.659 nan 8.300 nan 0.000 0.786 109 T N -3.226 111.205 114.554 -0.205 0.000 3.025 109 T HA -0.184 2.812 4.350 -2.257 0.000 0.270 109 T C 1.342 175.916 174.700 -0.210 0.000 1.126 109 T CA 1.222 63.123 62.100 -0.332 0.000 1.105 109 T CB -0.193 68.204 68.868 -0.784 0.000 0.884 109 T HN 0.605 nan 8.240 nan 0.000 0.522 110 D N 1.716 122.045 120.400 -0.117 0.000 2.339 110 D HA 0.036 3.321 4.640 -2.257 0.000 0.217 110 D C 0.903 177.173 176.300 -0.050 0.000 1.050 110 D CA -0.198 53.762 54.000 -0.066 0.000 0.856 110 D CB -0.581 40.205 40.800 -0.023 0.000 0.922 110 D HN 0.514 nan 8.370 nan 0.000 0.518 111 V N -1.630 118.252 119.914 -0.052 0.000 2.881 111 V HA 0.171 2.937 4.120 -2.257 0.000 0.303 111 V C 1.120 177.145 176.094 -0.114 0.000 1.070 111 V CA -0.427 61.820 62.300 -0.088 0.000 1.074 111 V CB 1.303 33.051 31.823 -0.126 0.000 1.012 111 V HN -0.242 nan 8.190 nan 0.000 0.482 112 Q N 1.998 121.727 119.800 -0.117 0.000 2.187 112 Q HA 0.150 3.135 4.340 -2.257 0.000 0.199 112 Q C 0.030 175.923 176.000 -0.179 0.000 0.957 112 Q CA 1.442 57.174 55.803 -0.118 0.000 0.857 112 Q CB -0.093 28.596 28.738 -0.083 0.000 0.929 112 Q HN 0.947 nan 8.270 nan 0.000 0.453 113 N N 0.258 118.810 118.700 -0.248 0.000 2.314 113 N HA 0.398 3.784 4.740 -2.257 0.000 0.294 113 N C -1.288 173.824 175.510 -0.664 0.000 1.029 113 N CA -0.527 52.251 53.050 -0.454 0.000 0.845 113 N CB 1.659 39.938 38.487 -0.347 0.000 1.321 113 N HN -0.090 nan 8.380 nan 0.000 0.481 114 R N 1.769 121.778 120.500 -0.818 0.000 2.599 114 R HA 0.516 3.501 4.340 -2.257 0.000 0.295 114 R C -1.251 174.525 176.300 -0.874 0.000 0.963 114 R CA -0.745 54.975 56.100 -0.633 0.000 0.883 114 R CB 1.518 31.662 30.300 -0.260 0.000 1.171 114 R HN 0.563 nan 8.270 nan 0.000 0.450 115 Y N -0.193 119.919 120.300 -0.312 0.000 2.457 115 Y HA 0.342 3.537 4.550 -2.258 0.000 0.343 115 Y C -0.178 175.583 175.900 -0.231 0.000 0.994 115 Y CA -0.945 56.992 58.100 -0.272 0.000 1.031 115 Y CB 2.855 41.104 38.460 -0.352 0.000 1.246 115 Y HN 0.381 nan 8.280 nan 0.000 0.449 116 T N 3.835 118.397 114.554 0.014 0.000 2.791 116 T HA 0.431 3.426 4.350 -2.257 0.000 0.288 116 T C -0.645 174.042 174.700 -0.021 0.000 0.999 116 T CA -0.718 61.382 62.100 -0.001 0.000 0.952 116 T CB 0.071 68.991 68.868 0.087 0.000 0.938 116 T HN 0.197 nan 8.240 nan 0.000 0.444 117 F N 1.691 121.657 119.950 0.026 0.000 2.563 117 F HA 0.338 3.513 4.527 -2.253 0.000 0.363 117 F C 1.619 177.300 175.800 -0.198 0.000 1.123 117 F CA -0.841 57.012 58.000 -0.245 0.000 1.307 117 F CB 0.303 38.810 39.000 -0.822 0.000 1.115 117 F HN 0.701 nan 8.300 nan 0.000 0.592 118 A N 3.729 126.569 122.820 0.033 0.000 1.968 118 A HA 0.024 2.990 4.320 -2.257 0.000 0.217 118 A C 0.655 178.253 177.584 0.022 0.000 1.169 118 A CA 0.468 52.497 52.037 -0.014 0.000 0.638 118 A CB -1.028 18.016 19.000 0.074 0.000 0.812 118 A HN 0.572 nan 8.150 nan 0.000 0.446 119 F N -1.257 118.823 119.950 0.216 0.000 2.370 119 F HA 0.675 3.845 4.527 -2.262 0.000 0.324 119 F C 0.700 176.656 175.800 0.260 0.000 1.116 119 F CA -1.417 56.688 58.000 0.176 0.000 1.123 119 F CB -0.103 38.955 39.000 0.096 0.000 1.238 119 F HN 0.052 nan 8.300 nan 0.000 0.536 120 G N -0.495 108.549 108.800 0.406 0.000 2.537 120 G HA2 0.420 3.026 3.960 -2.257 0.000 0.273 120 G HA3 0.420 3.026 3.960 -2.257 0.000 0.273 120 G C 0.541 175.474 174.900 0.056 0.000 1.189 120 G CA -0.635 44.614 45.100 0.248 0.000 0.881 120 G HN 1.153 nan 8.290 nan 0.000 0.535 121 G N -0.064 108.526 108.800 -0.351 0.000 3.233 121 G HA2 0.088 2.693 3.960 -2.257 0.000 0.227 121 G HA3 0.088 2.693 3.960 -2.257 0.000 0.227 121 G C 0.532 175.015 174.900 -0.695 0.000 1.175 121 G CA -0.360 43.973 45.100 -1.278 0.000 0.781 121 G HN 0.713 nan 8.290 nan 0.000 0.542 122 N N -0.299 118.247 118.700 -0.256 0.000 2.530 122 N HA 0.077 3.462 4.740 -2.257 0.000 0.277 122 N C 0.716 176.145 175.510 -0.135 0.000 1.168 122 N CA -0.871 52.069 53.050 -0.184 0.000 0.979 122 N CB 0.874 39.364 38.487 0.005 0.000 1.141 122 N HN 0.011 nan 8.380 nan 0.000 0.459 123 Y N 0.920 121.182 120.300 -0.064 0.000 2.029 123 Y HA -0.372 4.184 4.550 0.010 0.000 0.269 123 Y C 1.957 177.834 175.900 -0.039 0.000 1.201 123 Y CA 2.454 60.524 58.100 -0.050 0.000 1.115 123 Y CB -1.228 37.220 38.460 -0.020 0.000 0.945 123 Y HN 0.792 nan 8.280 nan 0.000 0.497 124 D N -0.904 119.589 120.400 0.155 0.000 2.149 124 D HA -0.251 3.035 4.640 -2.257 0.000 0.194 124 D C 2.112 178.434 176.300 0.038 0.000 1.001 124 D CA 1.777 55.825 54.000 0.080 0.000 0.849 124 D CB -0.352 40.490 40.800 0.070 0.000 0.939 124 D HN 0.139 nan 8.370 nan 0.000 0.449 125 R N -0.108 120.407 120.500 0.024 0.000 2.057 125 R HA 0.039 3.025 4.340 -2.257 0.000 0.229 125 R C 2.014 178.268 176.300 -0.076 0.000 1.136 125 R CA 0.779 56.874 56.100 -0.009 0.000 0.952 125 R CB -0.849 29.471 30.300 0.033 0.000 0.848 125 R HN 0.189 nan 8.270 nan 0.000 0.430 126 L N 1.396 122.574 121.223 -0.075 0.000 2.043 126 L HA -0.164 2.822 4.340 -2.257 0.000 0.212 126 L C 2.084 178.919 176.870 -0.058 0.000 1.075 126 L CA 1.955 56.737 54.840 -0.096 0.000 0.752 126 L CB -0.772 41.267 42.059 -0.033 0.000 0.891 126 L HN 0.329 nan 8.230 nan 0.000 0.432 127 E N -1.101 119.096 120.200 -0.006 0.000 2.118 127 E HA -0.275 2.721 4.350 -2.257 0.000 0.195 127 E C 2.163 178.741 176.600 -0.036 0.000 0.992 127 E CA 1.241 57.634 56.400 -0.011 0.000 0.804 127 E CB -0.175 29.527 29.700 0.002 0.000 0.741 127 E HN 0.615 nan 8.360 nan 0.000 0.458 128 Q N 0.419 120.192 119.800 -0.045 0.000 2.084 128 Q HA -0.148 2.838 4.340 -2.257 0.000 0.202 128 Q C 2.356 178.308 176.000 -0.079 0.000 0.978 128 Q CA 1.085 56.858 55.803 -0.051 0.000 0.844 128 Q CB -0.106 28.605 28.738 -0.045 0.000 0.898 128 Q HN 0.306 nan 8.270 nan 0.000 0.426 129 L N -0.034 121.108 121.223 -0.134 0.000 2.027 129 L HA -0.132 2.853 4.340 -2.257 0.000 0.206 129 L C 2.417 179.220 176.870 -0.112 0.000 1.074 129 L CA 0.982 55.717 54.840 -0.175 0.000 0.745 129 L CB -0.512 41.340 42.059 -0.345 0.000 0.898 129 L HN 0.192 nan 8.230 nan 0.000 0.433 130 A N -0.328 122.439 122.820 -0.088 0.000 2.119 130 A HA 0.100 3.066 4.320 -2.257 0.000 0.217 130 A C 1.869 179.430 177.584 -0.039 0.000 1.153 130 A CA 0.926 52.931 52.037 -0.052 0.000 0.692 130 A CB -0.771 18.209 19.000 -0.032 0.000 0.799 130 A HN 0.563 nan 8.150 nan 0.000 0.458 131 G N -1.093 107.683 108.800 -0.040 0.000 2.168 131 G HA2 -0.257 2.349 3.960 -2.257 0.000 0.257 131 G HA3 -0.257 2.349 3.960 -2.257 0.000 0.257 131 G C -0.131 174.755 174.900 -0.024 0.000 0.997 131 G CA 0.441 45.523 45.100 -0.030 0.000 0.708 131 G HN 0.583 nan 8.290 nan 0.000 0.520 132 N N -0.974 117.712 118.700 -0.024 0.000 2.324 132 N HA 0.523 3.909 4.740 -2.257 0.000 0.285 132 N C -0.610 174.885 175.510 -0.024 0.000 1.076 132 N CA -0.698 52.339 53.050 -0.022 0.000 0.864 132 N CB 1.788 40.264 38.487 -0.020 0.000 1.632 132 N HN 0.026 nan 8.380 nan 0.000 0.478 133 L N 1.742 122.948 121.223 -0.028 0.000 2.421 133 L HA 0.408 3.393 4.340 -2.257 0.000 0.263 133 L C 2.152 178.991 176.870 -0.052 0.000 1.122 133 L CA -0.054 54.762 54.840 -0.040 0.000 0.804 133 L CB 0.533 42.569 42.059 -0.038 0.000 1.150 133 L HN 0.442 nan 8.230 nan 0.000 0.457 134 R N 0.844 121.292 120.500 -0.087 0.000 2.103 134 R HA -0.169 2.816 4.340 -2.257 0.000 0.242 134 R C 1.425 177.681 176.300 -0.074 0.000 1.142 134 R CA 1.674 57.710 56.100 -0.108 0.000 0.960 134 R CB -0.199 29.974 30.300 -0.212 0.000 0.858 134 R HN 0.732 nan 8.270 nan 0.000 0.439 135 E N 0.211 120.372 120.200 -0.065 0.000 2.515 135 E HA -0.159 2.837 4.350 -2.257 0.000 0.201 135 E C 0.214 176.795 176.600 -0.031 0.000 1.071 135 E CA 1.028 57.402 56.400 -0.044 0.000 0.880 135 E CB -0.231 29.447 29.700 -0.038 0.000 0.828 135 E HN 0.541 nan 8.360 nan 0.000 0.540 136 N N 0.098 118.780 118.700 -0.031 0.000 2.159 136 N HA 0.252 3.638 4.740 -2.257 0.000 0.217 136 N C -0.349 175.149 175.510 -0.020 0.000 1.223 136 N CA -0.214 52.823 53.050 -0.022 0.000 0.896 136 N CB 0.951 39.425 38.487 -0.021 0.000 1.064 136 N HN 0.024 nan 8.380 nan 0.000 0.518 137 I N 1.733 122.289 120.570 -0.023 0.000 2.330 137 I HA 0.161 2.976 4.170 -2.257 0.000 0.289 137 I C 0.010 176.119 176.117 -0.014 0.000 1.001 137 I CA -0.540 60.750 61.300 -0.017 0.000 1.193 137 I CB 1.245 39.235 38.000 -0.015 0.000 1.345 137 I HN -0.015 nan 8.210 nan 0.000 0.461 138 E N 6.412 126.606 120.200 -0.009 0.000 2.390 138 E HA 0.432 3.427 4.350 -2.257 0.000 0.261 138 E C -0.881 175.717 176.600 -0.003 0.000 1.076 138 E CA -0.238 56.157 56.400 -0.007 0.000 0.905 138 E CB 1.235 30.932 29.700 -0.006 0.000 0.984 138 E HN 0.422 nan 8.360 nan 0.000 0.427 139 L N 0.716 121.936 121.223 -0.004 0.000 2.354 139 L HA 0.785 3.770 4.340 -2.257 0.000 0.264 139 L C 0.236 177.098 176.870 -0.014 0.000 1.008 139 L CA -0.641 54.197 54.840 -0.003 0.000 0.819 139 L CB 2.199 44.258 42.059 0.001 0.000 1.339 139 L HN 0.790 nan 8.230 nan 0.000 0.420 140 G N 0.713 109.501 108.800 -0.021 0.000 2.356 140 G HA2 -0.083 2.523 3.960 -2.257 0.000 0.300 140 G HA3 -0.083 2.523 3.960 -2.257 0.000 0.300 140 G C -0.402 174.480 174.900 -0.031 0.000 1.331 140 G CA -0.245 44.830 45.100 -0.041 0.000 0.905 140 G HN 0.567 nan 8.290 nan 0.000 0.587 141 N N -0.606 118.069 118.700 -0.040 0.000 2.166 141 N HA -0.030 3.356 4.740 -2.257 0.000 0.186 141 N C 2.377 177.888 175.510 0.002 0.000 1.019 141 N CA 3.149 56.193 53.050 -0.010 0.000 0.856 141 N CB -0.343 38.132 38.487 -0.021 0.000 0.993 141 N HN 0.835 nan 8.380 nan 0.000 0.426 142 G N 0.478 109.277 108.800 -0.003 0.000 2.484 142 G HA2 -0.159 2.446 3.960 -2.257 0.000 0.215 142 G HA3 -0.159 2.446 3.960 -2.257 0.000 0.215 142 G C -0.636 174.267 174.900 0.005 0.000 1.219 142 G CA 0.699 45.800 45.100 0.003 0.000 0.791 142 G HN 0.351 nan 8.290 nan 0.000 0.550 143 P HA -0.088 nan 4.420 nan 0.000 0.216 143 P C 2.009 179.313 177.300 0.008 0.000 1.150 143 P CA 0.584 63.687 63.100 0.004 0.000 0.843 143 P CB -0.080 31.622 31.700 0.003 0.000 0.787 144 L N 0.199 121.433 121.223 0.018 0.000 2.046 144 L HA -0.160 2.825 4.340 -2.257 0.000 0.208 144 L C 2.263 179.145 176.870 0.020 0.000 1.077 144 L CA 1.904 56.764 54.840 0.034 0.000 0.747 144 L CB -1.320 40.783 42.059 0.074 0.000 0.896 144 L HN -0.041 nan 8.230 nan 0.000 0.432 145 E N -0.397 119.811 120.200 0.014 0.000 2.058 145 E HA -0.279 2.716 4.350 -2.257 0.000 0.194 145 E C 1.945 178.545 176.600 0.001 0.000 0.997 145 E CA 1.805 58.206 56.400 0.002 0.000 0.801 145 E CB -0.138 29.566 29.700 0.007 0.000 0.746 145 E HN 0.677 nan 8.360 nan 0.000 0.450 146 E N 0.149 120.353 120.200 0.006 0.000 2.110 146 E HA -0.186 2.810 4.350 -2.257 0.000 0.193 146 E C 2.048 178.646 176.600 -0.003 0.000 0.988 146 E CA 0.811 57.218 56.400 0.011 0.000 0.804 146 E CB -0.150 29.555 29.700 0.009 0.000 0.745 146 E HN 0.359 nan 8.360 nan 0.000 0.458 147 A N 1.472 124.278 122.820 -0.022 0.000 1.883 147 A HA -0.196 2.769 4.320 -2.257 0.000 0.217 147 A C 2.215 179.742 177.584 -0.095 0.000 1.186 147 A CA 1.240 53.238 52.037 -0.064 0.000 0.624 147 A CB -0.671 18.296 19.000 -0.055 0.000 0.822 147 A HN 0.146 nan 8.150 nan 0.000 0.444 148 I N 0.094 120.626 120.570 -0.062 0.000 2.208 148 I HA -0.258 2.558 4.170 -2.257 0.000 0.245 148 I C 2.684 178.768 176.117 -0.055 0.000 1.097 148 I CA 1.486 62.745 61.300 -0.069 0.000 1.363 148 I CB -0.459 37.511 38.000 -0.051 0.000 1.051 148 I HN 0.252 nan 8.210 nan 0.000 0.413 149 S N 1.094 116.780 115.700 -0.023 0.000 2.353 149 S HA -0.224 2.891 4.470 -2.257 0.000 0.222 149 S C 2.314 176.993 174.600 0.132 0.000 1.035 149 S CA 1.466 59.688 58.200 0.036 0.000 1.025 149 S CB -0.560 62.719 63.200 0.131 0.000 0.902 149 S HN 0.561 nan 8.310 nan 0.000 0.440 150 A N 1.824 124.697 122.820 0.089 0.000 1.865 150 A HA -0.054 2.912 4.320 -2.257 0.000 0.217 150 A C 2.199 179.803 177.584 0.032 0.000 1.191 150 A CA 1.430 53.520 52.037 0.087 0.000 0.623 150 A CB -0.983 18.012 19.000 -0.008 0.000 0.826 150 A HN 0.434 nan 8.150 nan 0.000 0.444 151 L N -2.131 119.003 121.223 -0.148 0.000 2.013 151 L HA -0.260 2.725 4.340 -2.257 0.000 0.212 151 L C 2.654 179.559 176.870 0.058 0.000 1.073 151 L CA 2.239 56.900 54.840 -0.298 0.000 0.753 151 L CB -0.803 40.886 42.059 -0.617 0.000 0.890 151 L HN 0.625 nan 8.230 nan 0.000 0.432 152 Y N -0.277 119.981 120.300 -0.071 0.000 2.145 152 Y HA -0.301 2.893 4.550 -2.259 0.000 0.286 152 Y C 2.365 178.230 175.900 -0.059 0.000 1.145 152 Y CA 1.573 59.620 58.100 -0.090 0.000 1.148 152 Y CB -0.392 37.885 38.460 -0.305 0.000 0.981 152 Y HN 0.040 nan 8.280 nan 0.000 0.507 153 Y N -1.173 119.208 120.300 0.135 0.000 2.639 153 Y HA -0.166 3.029 4.550 -2.258 0.000 0.297 153 Y C 2.084 177.982 175.900 -0.003 0.000 1.151 153 Y CA 0.688 58.807 58.100 0.031 0.000 1.335 153 Y CB -1.177 37.342 38.460 0.099 0.000 0.994 153 Y HN 0.355 nan 8.280 nan 0.000 0.548 154 Y N 0.862 121.181 120.300 0.031 0.000 2.181 154 Y HA -0.247 2.952 4.550 -2.251 0.000 0.288 154 Y C 2.492 178.363 175.900 -0.049 0.000 1.146 154 Y CA 1.611 59.690 58.100 -0.035 0.000 1.164 154 Y CB -0.321 38.074 38.460 -0.109 0.000 0.982 154 Y HN 0.121 nan 8.280 nan 0.000 0.515 155 S N -1.912 113.834 115.700 0.076 0.000 2.603 155 S HA -0.071 3.045 4.470 -2.257 0.000 0.229 155 S C 1.315 175.897 174.600 -0.030 0.000 0.972 155 S CA 0.880 59.135 58.200 0.091 0.000 0.935 155 S CB -0.873 62.405 63.200 0.130 0.000 0.769 155 S HN 0.586 nan 8.310 nan 0.000 0.536 156 T N -4.255 110.268 114.554 -0.050 0.000 2.975 156 T HA 0.619 3.615 4.350 -2.257 0.000 0.257 156 T C 1.381 176.059 174.700 -0.037 0.000 1.003 156 T CA 0.388 62.475 62.100 -0.021 0.000 0.932 156 T CB 0.597 69.498 68.868 0.055 0.000 1.087 156 T HN 0.846 nan 8.240 nan 0.000 0.512 157 G N 0.284 109.030 108.800 -0.089 0.000 2.367 157 G HA2 -0.057 2.549 3.960 -2.257 0.000 0.181 157 G HA3 -0.057 2.549 3.960 -2.257 0.000 0.181 157 G C 1.160 175.995 174.900 -0.109 0.000 1.000 157 G CA 0.014 45.047 45.100 -0.111 0.000 0.693 157 G HN 0.682 nan 8.290 nan 0.000 0.480 158 G N 0.289 109.051 108.800 -0.063 0.000 2.446 158 G HA2 0.144 2.750 3.960 -2.257 0.000 0.217 158 G HA3 0.144 2.750 3.960 -2.257 0.000 0.217 158 G C 1.599 176.470 174.900 -0.048 0.000 1.168 158 G CA 2.849 47.929 45.100 -0.033 0.000 0.771 158 G HN 1.509 nan 8.290 nan 0.000 0.551 159 T N -0.711 113.769 114.554 -0.123 0.000 13.727 159 T HA -0.360 2.636 4.350 -2.257 0.000 0.419 159 T C 0.548 175.338 174.700 0.150 0.000 1.441 159 T CA 1.872 63.872 62.100 -0.166 0.000 2.346 159 T CB -1.129 67.579 68.868 -0.267 0.000 2.783 159 T HN 0.695 nan 8.240 nan 0.000 0.468 160 Q N 1.386 121.232 119.800 0.076 0.000 2.397 160 Q HA -0.157 2.829 4.340 -2.257 0.000 0.362 160 Q C 1.288 177.353 176.000 0.109 0.000 1.324 160 Q CA 0.729 56.577 55.803 0.075 0.000 1.063 160 Q CB -1.578 27.185 28.738 0.042 0.000 1.185 160 Q HN 0.750 nan 8.270 nan 0.000 0.305 161 L N 1.364 122.658 121.223 0.120 0.000 2.034 161 L HA -0.253 2.733 4.340 -2.257 0.000 0.217 161 L C -0.502 176.356 176.870 -0.020 0.000 1.077 161 L CA 2.358 57.239 54.840 0.069 0.000 0.769 161 L CB -1.281 40.797 42.059 0.032 0.000 0.890 161 L HN 0.402 nan 8.230 nan 0.000 0.435 162 P HA -0.151 nan 4.420 nan 0.000 0.216 162 P C 1.607 178.890 177.300 -0.028 0.000 1.153 162 P CA 1.610 64.688 63.100 -0.037 0.000 0.858 162 P CB -0.059 31.627 31.700 -0.024 0.000 0.789 163 T N 0.231 114.779 114.554 -0.011 0.000 2.777 163 T HA -0.091 2.904 4.350 -2.257 0.000 0.266 163 T C 1.673 176.346 174.700 -0.045 0.000 1.040 163 T CA 0.660 62.751 62.100 -0.015 0.000 1.141 163 T CB -0.897 67.974 68.868 0.005 0.000 0.868 163 T HN 0.002 nan 8.240 nan 0.000 0.444 164 L N 1.576 122.773 121.223 -0.043 0.000 2.012 164 L HA -0.104 2.881 4.340 -2.257 0.000 0.210 164 L C 2.658 179.457 176.870 -0.119 0.000 1.073 164 L CA 2.399 57.150 54.840 -0.148 0.000 0.748 164 L CB -1.425 40.548 42.059 -0.143 0.000 0.891 164 L HN 0.284 nan 8.230 nan 0.000 0.431 165 A N 0.154 122.960 122.820 -0.022 0.000 1.877 165 A HA -0.269 2.696 4.320 -2.257 0.000 0.216 165 A C 2.454 180.082 177.584 0.074 0.000 1.186 165 A CA 1.747 53.823 52.037 0.064 0.000 0.620 165 A CB -0.696 18.256 19.000 -0.080 0.000 0.822 165 A HN 0.524 nan 8.150 nan 0.000 0.443 166 R N -0.103 120.401 120.500 0.006 0.000 2.091 166 R HA -0.133 2.853 4.340 -2.257 0.000 0.238 166 R C 2.320 178.624 176.300 0.006 0.000 1.136 166 R CA 1.909 58.014 56.100 0.009 0.000 0.959 166 R CB -0.336 29.956 30.300 -0.012 0.000 0.856 166 R HN 0.498 nan 8.270 nan 0.000 0.437 167 S N 0.230 115.891 115.700 -0.065 0.000 2.370 167 S HA -0.139 2.976 4.470 -2.257 0.000 0.226 167 S C 1.576 176.120 174.600 -0.093 0.000 1.033 167 S CA 1.378 59.497 58.200 -0.134 0.000 1.011 167 S CB -0.367 62.661 63.200 -0.285 0.000 0.852 167 S HN 0.246 nan 8.310 nan 0.000 0.457 168 F N 1.697 121.628 119.950 -0.032 0.000 2.102 168 F HA -0.035 3.132 4.527 -2.266 0.000 0.298 168 F C 2.124 177.952 175.800 0.047 0.000 1.105 168 F CA 0.429 58.441 58.000 0.020 0.000 1.239 168 F CB -0.822 38.242 39.000 0.107 0.000 0.991 168 F HN 0.139 nan 8.300 nan 0.000 0.474 169 I N -0.313 120.412 120.570 0.259 0.000 2.194 169 I HA -0.349 2.467 4.170 -2.257 0.000 0.246 169 I C 2.326 178.551 176.117 0.179 0.000 1.093 169 I CA 1.431 62.871 61.300 0.233 0.000 1.355 169 I CB -0.564 37.535 38.000 0.164 0.000 1.046 169 I HN 0.112 nan 8.210 nan 0.000 0.413 170 I N 0.102 120.740 120.570 0.113 0.000 2.133 170 I HA -0.313 2.503 4.170 -2.257 0.000 0.238 170 I C 2.761 178.941 176.117 0.105 0.000 1.074 170 I CA 1.350 62.699 61.300 0.081 0.000 1.342 170 I CB -0.539 37.485 38.000 0.040 0.000 1.053 170 I HN 0.338 nan 8.210 nan 0.000 0.404 171 C N 1.016 120.380 119.300 0.106 0.000 2.401 171 C HA -0.179 2.927 4.460 -2.257 0.000 0.276 171 C C 2.759 177.840 174.990 0.152 0.000 1.233 171 C CA 0.642 59.736 59.018 0.127 0.000 1.753 171 C CB -0.986 26.825 27.740 0.118 0.000 2.029 171 C HN 0.430 nan 8.230 nan 0.000 0.478 172 I N 0.534 121.202 120.570 0.163 0.000 2.127 172 I HA -0.321 2.494 4.170 -2.257 0.000 0.241 172 I C 2.765 178.962 176.117 0.132 0.000 1.075 172 I CA 1.804 63.175 61.300 0.119 0.000 1.334 172 I CB -0.682 37.361 38.000 0.072 0.000 1.040 172 I HN 0.495 nan 8.210 nan 0.000 0.405 173 Q N 0.083 119.988 119.800 0.175 0.000 2.050 173 Q HA -0.183 2.802 4.340 -2.257 0.000 0.202 173 Q C 2.257 178.339 176.000 0.138 0.000 0.980 173 Q CA 1.495 57.391 55.803 0.155 0.000 0.840 173 Q CB -0.160 28.649 28.738 0.118 0.000 0.898 173 Q HN 0.535 nan 8.270 nan 0.000 0.424 174 M N -0.450 119.236 119.600 0.142 0.000 2.557 174 M HA -0.045 3.081 4.480 -2.257 0.000 0.259 174 M C 1.386 177.822 176.300 0.228 0.000 1.086 174 M CA 1.032 56.443 55.300 0.184 0.000 1.096 174 M CB 0.168 32.862 32.600 0.156 0.000 1.424 174 M HN 0.240 nan 8.290 nan 0.000 0.488 175 I N -2.336 118.332 120.570 0.162 0.000 3.674 175 I HA -0.018 2.798 4.170 -2.257 0.000 0.248 175 I C 2.141 178.262 176.117 0.006 0.000 1.134 175 I CA 0.162 61.534 61.300 0.120 0.000 1.519 175 I CB -0.268 37.843 38.000 0.184 0.000 1.598 175 I HN -0.034 nan 8.210 nan 0.000 0.442 176 S N 1.097 116.802 115.700 0.007 0.000 2.351 176 S HA -0.166 2.949 4.470 -2.257 0.000 0.220 176 S C 1.805 176.347 174.600 -0.098 0.000 1.035 176 S CA 1.469 59.627 58.200 -0.071 0.000 1.031 176 S CB -0.334 62.813 63.200 -0.088 0.000 0.928 176 S HN 0.350 nan 8.310 nan 0.000 0.433 177 E N 1.573 121.768 120.200 -0.008 0.000 2.110 177 E HA -0.079 2.917 4.350 -2.257 0.000 0.193 177 E C 2.357 179.034 176.600 0.128 0.000 0.988 177 E CA 1.092 57.537 56.400 0.074 0.000 0.804 177 E CB -0.557 29.242 29.700 0.165 0.000 0.745 177 E HN 0.503 nan 8.360 nan 0.000 0.458 178 A N 1.504 124.383 122.820 0.098 0.000 1.933 178 A HA -0.079 2.886 4.320 -2.257 0.000 0.218 178 A C 2.403 179.993 177.584 0.010 0.000 1.175 178 A CA 2.013 54.111 52.037 0.101 0.000 0.628 178 A CB -0.469 18.604 19.000 0.122 0.000 0.814 178 A HN 0.270 nan 8.150 nan 0.000 0.444 179 A N -0.585 122.187 122.820 -0.080 0.000 1.968 179 A HA -0.043 2.922 4.320 -2.257 0.000 0.217 179 A C 2.220 179.733 177.584 -0.120 0.000 1.169 179 A CA 1.214 53.171 52.037 -0.134 0.000 0.638 179 A CB -0.334 18.556 19.000 -0.184 0.000 0.812 179 A HN 0.543 nan 8.150 nan 0.000 0.446 180 R N -1.737 118.656 120.500 -0.179 0.000 2.062 180 R HA 0.056 3.041 4.340 -2.257 0.000 0.229 180 R C -0.550 175.522 176.300 -0.379 0.000 1.128 180 R CA 0.770 56.647 56.100 -0.372 0.000 0.960 180 R CB -0.114 29.710 30.300 -0.792 0.000 0.855 180 R HN 0.470 nan 8.270 nan 0.000 0.432 181 F N 0.467 120.453 119.950 0.059 0.000 2.449 181 F HA 0.243 3.408 4.527 -2.271 0.000 0.342 181 F C 1.092 176.971 175.800 0.131 0.000 1.127 181 F CA -0.781 57.301 58.000 0.137 0.000 0.975 181 F CB 1.835 40.943 39.000 0.179 0.000 1.146 181 F HN -0.179 nan 8.300 nan 0.000 0.444 182 Q N 1.646 121.625 119.800 0.298 0.000 2.170 182 Q HA -0.234 2.751 4.340 -2.257 0.000 0.203 182 Q C 1.504 177.651 176.000 0.244 0.000 0.976 182 Q CA 1.667 57.594 55.803 0.208 0.000 0.858 182 Q CB -0.163 28.677 28.738 0.171 0.000 0.907 182 Q HN 0.834 nan 8.270 nan 0.000 0.433 183 Y N 1.215 121.633 120.300 0.196 0.000 2.114 183 Y HA -0.233 2.955 4.550 -2.269 0.000 0.284 183 Y C 1.882 177.855 175.900 0.123 0.000 1.143 183 Y CA 1.557 59.742 58.100 0.141 0.000 1.135 183 Y CB -0.107 38.426 38.460 0.122 0.000 0.980 183 Y HN -0.002 nan 8.280 nan 0.000 0.499 184 I N 0.333 121.082 120.570 0.298 0.000 2.286 184 I HA -0.307 2.509 4.170 -2.257 0.000 0.248 184 I C 2.516 178.704 176.117 0.118 0.000 1.115 184 I CA 1.876 63.280 61.300 0.173 0.000 1.392 184 I CB -0.563 37.582 38.000 0.242 0.000 1.065 184 I HN 0.394 nan 8.210 nan 0.000 0.418 185 E N 1.355 121.650 120.200 0.157 0.000 2.085 185 E HA -0.223 2.773 4.350 -2.257 0.000 0.194 185 E C 2.273 178.970 176.600 0.161 0.000 0.994 185 E CA 1.566 58.077 56.400 0.185 0.000 0.801 185 E CB -0.239 29.526 29.700 0.109 0.000 0.743 185 E HN 0.513 nan 8.360 nan 0.000 0.453 186 G N 1.011 109.838 108.800 0.046 0.000 2.421 186 G HA2 -0.273 2.333 3.960 -2.257 0.000 0.216 186 G HA3 -0.273 2.333 3.960 -2.257 0.000 0.216 186 G C 1.454 176.313 174.900 -0.070 0.000 1.171 186 G CA 0.736 45.823 45.100 -0.021 0.000 0.775 186 G HN 0.210 nan 8.290 nan 0.000 0.543 187 E N 0.237 120.349 120.200 -0.147 0.000 2.070 187 E HA -0.135 2.861 4.350 -2.257 0.000 0.197 187 E C 2.697 179.259 176.600 -0.064 0.000 1.004 187 E CA 1.003 57.324 56.400 -0.132 0.000 0.805 187 E CB -0.328 29.286 29.700 -0.144 0.000 0.744 187 E HN 0.305 nan 8.360 nan 0.000 0.451 188 M N 0.068 119.649 119.600 -0.032 0.000 2.159 188 M HA -0.104 3.022 4.480 -2.257 0.000 0.263 188 M C 2.227 178.401 176.300 -0.210 0.000 1.063 188 M CA 1.240 56.474 55.300 -0.111 0.000 1.110 188 M CB -0.992 31.558 32.600 -0.084 0.000 1.374 188 M HN 0.014 nan 8.290 nan 0.000 0.411 189 R N -0.355 120.091 120.500 -0.090 0.000 2.083 189 R HA -0.108 2.877 4.340 -2.257 0.000 0.237 189 R C 2.265 178.504 176.300 -0.102 0.000 1.137 189 R CA 2.043 58.102 56.100 -0.068 0.000 0.951 189 R CB -0.523 29.823 30.300 0.076 0.000 0.851 189 R HN 0.362 nan 8.270 nan 0.000 0.434 190 T N 0.207 114.720 114.554 -0.068 0.000 2.746 190 T HA -0.120 2.876 4.350 -2.257 0.000 0.267 190 T C 1.715 176.404 174.700 -0.018 0.000 1.039 190 T CA 1.223 63.297 62.100 -0.044 0.000 1.142 190 T CB -0.121 68.767 68.868 0.034 0.000 0.866 190 T HN 0.276 nan 8.240 nan 0.000 0.444 191 R N 0.346 120.827 120.500 -0.031 0.000 2.073 191 R HA 0.026 3.011 4.340 -2.257 0.000 0.234 191 R C 2.443 178.714 176.300 -0.049 0.000 1.134 191 R CA 1.283 57.374 56.100 -0.015 0.000 0.952 191 R CB -0.462 29.811 30.300 -0.045 0.000 0.850 191 R HN 0.405 nan 8.270 nan 0.000 0.433 192 I N 0.182 120.677 120.570 -0.125 0.000 2.252 192 I HA -0.231 2.585 4.170 -2.257 0.000 0.245 192 I C 2.560 178.600 176.117 -0.128 0.000 1.102 192 I CA 0.873 62.096 61.300 -0.128 0.000 1.385 192 I CB -0.228 37.661 38.000 -0.185 0.000 1.064 192 I HN 0.057 nan 8.210 nan 0.000 0.414 193 R N 1.472 121.847 120.500 -0.208 0.000 2.119 193 R HA -0.223 2.763 4.340 -2.257 0.000 0.246 193 R C 1.200 177.237 176.300 -0.439 0.000 1.146 193 R CA 2.045 57.913 56.100 -0.385 0.000 0.962 193 R CB -0.634 29.300 30.300 -0.611 0.000 0.863 193 R HN 0.384 nan 8.270 nan 0.000 0.442 194 Y N -0.455 119.831 120.300 -0.022 0.000 2.658 194 Y HA 0.294 3.488 4.550 -2.260 0.000 0.276 194 Y C 0.247 176.136 175.900 -0.020 0.000 1.167 194 Y CA -0.227 57.862 58.100 -0.018 0.000 1.230 194 Y CB -0.634 37.816 38.460 -0.017 0.000 1.144 194 Y HN 0.210 nan 8.280 nan 0.000 0.529 195 N N 0.946 119.683 118.700 0.061 0.000 2.708 195 N HA -0.264 3.121 4.740 -2.257 0.000 0.249 195 N C 0.301 175.837 175.510 0.043 0.000 1.097 195 N CA 0.368 53.438 53.050 0.034 0.000 0.710 195 N CB -0.260 38.248 38.487 0.035 0.000 1.032 195 N HN 0.393 nan 8.380 nan 0.000 0.551 196 R N 0.675 121.210 120.500 0.058 0.000 2.546 196 R HA 0.434 3.420 4.340 -2.257 0.000 0.266 196 R C -0.175 176.134 176.300 0.015 0.000 1.086 196 R CA -0.313 55.814 56.100 0.046 0.000 1.160 196 R CB 0.530 30.874 30.300 0.073 0.000 1.138 196 R HN 0.398 nan 8.270 nan 0.000 0.567 197 R N 0.118 120.623 120.500 0.009 0.000 2.605 197 R HA 0.317 3.302 4.340 -2.257 0.000 0.291 197 R C -1.822 174.477 176.300 -0.001 0.000 1.226 197 R CA -0.746 55.354 56.100 -0.001 0.000 0.981 197 R CB 1.344 31.643 30.300 -0.001 0.000 1.215 197 R HN 0.696 nan 8.270 nan 0.000 0.428 198 S N 1.283 116.981 115.700 -0.003 0.000 2.579 198 S HA 0.815 3.931 4.470 -2.257 0.000 0.272 198 S C -0.294 174.302 174.600 -0.007 0.000 1.141 198 S CA -0.865 57.333 58.200 -0.004 0.000 0.843 198 S CB 1.871 65.069 63.200 -0.002 0.000 1.122 198 S HN 0.810 nan 8.310 nan 0.000 0.468 199 A N 2.279 125.094 122.820 -0.009 0.000 2.407 199 A HA 0.663 3.628 4.320 -2.257 0.000 0.248 199 A C -2.228 175.349 177.584 -0.011 0.000 1.082 199 A CA -1.383 50.647 52.037 -0.012 0.000 0.785 199 A CB -0.700 18.291 19.000 -0.016 0.000 1.020 199 A HN 0.700 nan 8.150 nan 0.000 0.489 200 P HA 0.115 nan 4.420 nan 0.000 0.271 200 P C -0.822 176.475 177.300 -0.005 0.000 1.220 200 P CA -0.151 62.944 63.100 -0.008 0.000 0.768 200 P CB 0.716 32.403 31.700 -0.021 0.000 0.848 201 D N 3.714 124.123 120.400 0.015 0.000 2.354 201 D HA 0.114 3.399 4.640 -2.257 0.000 0.247 201 D C -1.936 174.377 176.300 0.021 0.000 1.138 201 D CA -1.753 52.260 54.000 0.021 0.000 0.958 201 D CB 0.036 40.859 40.800 0.038 0.000 1.144 201 D HN 0.051 nan 8.370 nan 0.000 0.458 202 P HA -0.291 nan 4.420 nan 0.000 0.219 202 P C 1.827 179.132 177.300 0.009 0.000 1.161 202 P CA 2.885 65.990 63.100 0.008 0.000 0.909 202 P CB -0.115 31.596 31.700 0.018 0.000 0.793 203 S N -1.327 114.397 115.700 0.040 0.000 2.380 203 S HA -0.191 2.925 4.470 -2.257 0.000 0.229 203 S C 1.955 176.540 174.600 -0.026 0.000 1.043 203 S CA 2.089 60.300 58.200 0.018 0.000 1.038 203 S CB -1.814 61.425 63.200 0.065 0.000 0.872 203 S HN -0.014 nan 8.310 nan 0.000 0.456 204 V N 2.347 122.296 119.914 0.059 0.000 2.270 204 V HA -0.112 2.654 4.120 -2.257 0.000 0.245 204 V C 2.636 178.689 176.094 -0.068 0.000 1.043 204 V CA 1.525 63.848 62.300 0.038 0.000 1.014 204 V CB -0.815 31.053 31.823 0.075 0.000 0.645 204 V HN 0.431 nan 8.190 nan 0.000 0.447 205 I N 0.736 121.270 120.570 -0.060 0.000 2.127 205 I HA -0.246 2.569 4.170 -2.257 0.000 0.241 205 I C 2.615 178.682 176.117 -0.084 0.000 1.075 205 I CA 2.246 63.492 61.300 -0.090 0.000 1.334 205 I CB -1.923 36.029 38.000 -0.081 0.000 1.040 205 I HN 0.346 nan 8.210 nan 0.000 0.405 206 T N 1.929 116.437 114.554 -0.077 0.000 2.699 206 T HA -0.176 2.820 4.350 -2.257 0.000 0.268 206 T C 2.166 176.806 174.700 -0.101 0.000 1.036 206 T CA 1.281 63.334 62.100 -0.077 0.000 1.147 206 T CB -0.491 68.328 68.868 -0.081 0.000 0.862 206 T HN 0.240 nan 8.240 nan 0.000 0.446 207 L N 0.646 121.746 121.223 -0.206 0.000 2.012 207 L HA -0.145 2.840 4.340 -2.257 0.000 0.210 207 L C 2.803 179.541 176.870 -0.221 0.000 1.073 207 L CA 1.572 56.174 54.840 -0.396 0.000 0.748 207 L CB -0.631 40.911 42.059 -0.861 0.000 0.891 207 L HN 0.366 nan 8.230 nan 0.000 0.431 208 E N 0.184 120.311 120.200 -0.122 0.000 2.085 208 E HA -0.225 2.771 4.350 -2.257 0.000 0.194 208 E C 1.797 178.545 176.600 0.246 0.000 0.994 208 E CA 1.623 58.110 56.400 0.145 0.000 0.801 208 E CB -0.289 29.463 29.700 0.086 0.000 0.743 208 E HN 0.632 nan 8.360 nan 0.000 0.453 209 N N 0.043 118.823 118.700 0.133 0.000 2.331 209 N HA -0.033 3.353 4.740 -2.257 0.000 0.180 209 N C 1.222 176.827 175.510 0.159 0.000 1.019 209 N CA 0.623 53.760 53.050 0.144 0.000 0.881 209 N CB 0.213 38.737 38.487 0.062 0.000 0.972 209 N HN -0.079 nan 8.380 nan 0.000 0.435 210 S N -0.410 115.381 115.700 0.152 0.000 2.577 210 S HA 0.014 3.130 4.470 -2.257 0.000 0.219 210 S C 0.820 175.575 174.600 0.258 0.000 0.962 210 S CA -0.556 57.725 58.200 0.135 0.000 0.921 210 S CB -0.078 63.146 63.200 0.040 0.000 0.789 210 S HN 0.439 nan 8.310 nan 0.000 0.497 211 W N 3.172 124.615 121.300 0.238 0.000 2.317 211 W HA -0.169 3.143 4.660 -2.245 0.000 0.318 211 W C 2.157 178.735 176.519 0.099 0.000 1.227 211 W CA 1.761 59.277 57.345 0.286 0.000 1.269 211 W CB -0.979 28.659 29.460 0.297 0.000 1.155 211 W HN 0.301 nan 8.180 nan 0.000 0.484 212 G N -0.115 108.727 108.800 0.069 0.000 2.421 212 G HA2 -0.292 2.313 3.960 -2.257 0.000 0.216 212 G HA3 -0.292 2.313 3.960 -2.257 0.000 0.216 212 G C 1.690 176.475 174.900 -0.192 0.000 1.171 212 G CA 1.064 46.060 45.100 -0.172 0.000 0.775 212 G HN 0.288 nan 8.290 nan 0.000 0.543 213 R N -0.111 120.330 120.500 -0.098 0.000 2.080 213 R HA 0.002 2.987 4.340 -2.257 0.000 0.236 213 R C 2.667 178.840 176.300 -0.211 0.000 1.137 213 R CA 1.292 57.309 56.100 -0.137 0.000 0.943 213 R CB -0.420 29.823 30.300 -0.094 0.000 0.846 213 R HN 0.393 nan 8.270 nan 0.000 0.431 214 L N 0.053 121.176 121.223 -0.168 0.000 2.012 214 L HA -0.208 2.778 4.340 -2.257 0.000 0.210 214 L C 2.567 179.278 176.870 -0.264 0.000 1.073 214 L CA 1.568 56.292 54.840 -0.194 0.000 0.748 214 L CB -0.518 41.536 42.059 -0.007 0.000 0.891 214 L HN 0.218 nan 8.230 nan 0.000 0.431 215 S N -0.644 114.856 115.700 -0.333 0.000 2.365 215 S HA -0.209 2.907 4.470 -2.257 0.000 0.225 215 S C 1.987 176.410 174.600 -0.296 0.000 1.039 215 S CA 1.989 59.964 58.200 -0.375 0.000 1.033 215 S CB -0.450 62.384 63.200 -0.610 0.000 0.887 215 S HN 0.482 nan 8.310 nan 0.000 0.447 216 T N 2.444 116.822 114.554 -0.293 0.000 2.674 216 T HA -0.049 2.946 4.350 -2.257 0.000 0.265 216 T C 2.206 176.750 174.700 -0.260 0.000 1.039 216 T CA 1.282 63.230 62.100 -0.253 0.000 1.150 216 T CB -0.681 68.055 68.868 -0.221 0.000 0.864 216 T HN 0.471 nan 8.240 nan 0.000 0.427 217 A N 1.348 123.953 122.820 -0.357 0.000 1.892 217 A HA -0.094 2.872 4.320 -2.257 0.000 0.218 217 A C 2.326 179.651 177.584 -0.433 0.000 1.188 217 A CA 1.545 53.270 52.037 -0.521 0.000 0.631 217 A CB -0.962 17.469 19.000 -0.948 0.000 0.822 217 A HN 0.546 nan 8.150 nan 0.000 0.447 218 I N -0.801 119.572 120.570 -0.328 0.000 2.286 218 I HA -0.317 2.499 4.170 -2.257 0.000 0.248 218 I C 2.742 178.896 176.117 0.061 0.000 1.115 218 I CA 1.653 62.941 61.300 -0.020 0.000 1.392 218 I CB -0.437 37.590 38.000 0.045 0.000 1.065 218 I HN 0.460 nan 8.210 nan 0.000 0.418 219 Q N 0.544 120.328 119.800 -0.026 0.000 2.187 219 Q HA -0.177 2.808 4.340 -2.257 0.000 0.199 219 Q C 1.463 177.458 176.000 -0.007 0.000 0.957 219 Q CA 1.210 57.007 55.803 -0.010 0.000 0.857 219 Q CB 0.055 28.719 28.738 -0.122 0.000 0.929 219 Q HN 0.629 nan 8.270 nan 0.000 0.453 220 E N 0.435 120.605 120.200 -0.050 0.000 2.451 220 E HA 0.075 3.070 4.350 -2.257 0.000 0.194 220 E C -0.322 176.283 176.600 0.009 0.000 1.027 220 E CA -0.201 56.176 56.400 -0.038 0.000 0.914 220 E CB 0.447 30.099 29.700 -0.082 0.000 1.054 220 E HN 0.003 nan 8.360 nan 0.000 0.461 221 S N 1.308 117.046 115.700 0.064 0.000 2.545 221 S HA 0.120 3.236 4.470 -2.257 0.000 0.275 221 S C -0.022 174.651 174.600 0.121 0.000 1.299 221 S CA -0.874 57.396 58.200 0.117 0.000 1.048 221 S CB 0.381 63.698 63.200 0.194 0.000 0.938 221 S HN 0.393 nan 8.310 nan 0.000 0.496 222 N N 2.387 121.143 118.700 0.094 0.000 2.421 222 N HA 0.150 3.536 4.740 -2.257 0.000 0.260 222 N C -0.258 175.308 175.510 0.094 0.000 1.173 222 N CA -0.492 52.608 53.050 0.084 0.000 0.960 222 N CB -0.223 38.298 38.487 0.056 0.000 1.273 222 N HN 0.789 nan 8.380 nan 0.000 0.497 223 Q N 1.204 121.101 119.800 0.162 0.000 2.457 223 Q HA -0.282 2.703 4.340 -2.257 0.000 0.283 223 Q C 0.986 177.052 176.000 0.110 0.000 1.234 223 Q CA 0.753 56.676 55.803 0.200 0.000 0.877 223 Q CB -1.765 27.037 28.738 0.107 0.000 1.250 223 Q HN 1.156 nan 8.270 nan 0.000 0.481 224 G N -1.924 106.838 108.800 -0.064 0.000 2.284 224 G HA2 -0.226 2.379 3.960 -2.257 0.000 0.216 224 G HA3 -0.226 2.379 3.960 -2.257 0.000 0.216 224 G C 0.199 174.982 174.900 -0.195 0.000 1.009 224 G CA -0.157 44.777 45.100 -0.277 0.000 0.625 224 G HN 1.089 nan 8.290 nan 0.000 0.501 225 A N 1.376 124.157 122.820 -0.065 0.000 2.404 225 A HA 0.641 3.607 4.320 -2.257 0.000 0.273 225 A C 0.106 177.769 177.584 0.131 0.000 1.144 225 A CA -0.271 51.746 52.037 -0.032 0.000 0.806 225 A CB -0.057 18.949 19.000 0.011 0.000 1.080 225 A HN 0.523 nan 8.150 nan 0.000 0.509 226 F N 1.631 121.565 119.950 -0.027 0.000 2.518 226 F HA 0.298 3.471 4.527 -2.257 0.000 0.359 226 F C 1.556 177.340 175.800 -0.028 0.000 1.118 226 F CA -0.292 57.680 58.000 -0.047 0.000 1.287 226 F CB 0.633 39.592 39.000 -0.069 0.000 1.132 226 F HN 0.705 nan 8.300 nan 0.000 0.587 227 A N 1.961 124.865 122.820 0.139 0.000 2.121 227 A HA 0.094 3.060 4.320 -2.257 0.000 0.218 227 A C 0.868 178.478 177.584 0.043 0.000 1.154 227 A CA 1.285 53.358 52.037 0.061 0.000 0.679 227 A CB -0.151 18.854 19.000 0.008 0.000 0.795 227 A HN 0.500 nan 8.150 nan 0.000 0.458 228 S N -1.096 114.629 115.700 0.041 0.000 2.548 228 S HA 0.500 3.615 4.470 -2.257 0.000 0.278 228 S C -3.275 171.307 174.600 -0.031 0.000 1.150 228 S CA -1.194 57.005 58.200 -0.003 0.000 0.907 228 S CB 1.136 64.311 63.200 -0.041 0.000 1.108 228 S HN -0.050 nan 8.310 nan 0.000 0.459 229 P HA 0.230 nan 4.420 nan 0.000 0.261 229 P C -0.896 176.270 177.300 -0.223 0.000 1.203 229 P CA 0.212 63.116 63.100 -0.327 0.000 0.767 229 P CB -0.034 31.361 31.700 -0.509 0.000 0.785 230 I N 3.625 124.096 120.570 -0.165 0.000 2.325 230 I HA 0.130 2.946 4.170 -2.257 0.000 0.291 230 I C 0.898 176.879 176.117 -0.226 0.000 1.019 230 I CA -0.460 60.743 61.300 -0.162 0.000 1.302 230 I CB 0.680 38.602 38.000 -0.130 0.000 1.401 230 I HN 0.223 nan 8.210 nan 0.000 0.485 231 Q N 5.075 124.743 119.800 -0.221 0.000 2.288 231 Q HA 0.489 3.474 4.340 -2.257 0.000 0.254 231 Q C -0.966 174.830 176.000 -0.340 0.000 0.932 231 Q CA -0.486 55.152 55.803 -0.276 0.000 0.902 231 Q CB 1.976 30.607 28.738 -0.178 0.000 1.203 231 Q HN 0.404 nan 8.270 nan 0.000 0.415 232 L N 1.159 122.029 121.223 -0.587 0.000 2.277 232 L HA 0.409 3.394 4.340 -2.257 0.000 0.254 232 L C -0.982 175.630 176.870 -0.431 0.000 1.044 232 L CA -0.505 53.986 54.840 -0.582 0.000 0.842 232 L CB 2.381 43.932 42.059 -0.846 0.000 1.422 232 L HN 0.554 nan 8.230 nan 0.000 0.422 233 Q N 0.347 120.077 119.800 -0.117 0.000 2.365 233 Q HA 0.553 3.539 4.340 -2.257 0.000 0.269 233 Q C -0.965 175.212 176.000 0.294 0.000 1.061 233 Q CA -0.787 55.083 55.803 0.111 0.000 0.816 233 Q CB 2.467 31.222 28.738 0.030 0.000 1.325 233 Q HN 0.449 nan 8.270 nan 0.000 0.446 234 R N 0.506 121.176 120.500 0.283 0.000 2.531 234 R HA 0.280 3.266 4.340 -2.257 0.000 0.260 234 R C 1.169 177.521 176.300 0.086 0.000 1.144 234 R CA -0.410 55.776 56.100 0.144 0.000 1.171 234 R CB 0.517 30.836 30.300 0.032 0.000 1.199 234 R HN 0.564 nan 8.270 nan 0.000 0.594 235 R N 1.018 121.557 120.500 0.065 0.000 2.091 235 R HA -0.154 2.832 4.340 -2.257 0.000 0.238 235 R C 1.403 177.729 176.300 0.044 0.000 1.136 235 R CA 2.145 58.286 56.100 0.068 0.000 0.959 235 R CB -0.167 30.175 30.300 0.069 0.000 0.856 235 R HN 0.606 nan 8.270 nan 0.000 0.437 236 N N -0.801 117.918 118.700 0.033 0.000 2.461 236 N HA 0.026 3.411 4.740 -2.257 0.000 0.188 236 N C 0.951 176.478 175.510 0.028 0.000 1.134 236 N CA 1.097 54.161 53.050 0.024 0.000 0.878 236 N CB 0.580 39.077 38.487 0.016 0.000 0.972 236 N HN 0.405 nan 8.380 nan 0.000 0.456 237 G N -0.964 107.860 108.800 0.040 0.000 2.213 237 G HA2 -0.266 2.340 3.960 -2.257 0.000 0.236 237 G HA3 -0.266 2.340 3.960 -2.257 0.000 0.236 237 G C -0.151 174.781 174.900 0.054 0.000 0.991 237 G CA 0.179 45.302 45.100 0.040 0.000 0.629 237 G HN 0.429 nan 8.290 nan 0.000 0.517 238 S N 1.483 117.222 115.700 0.065 0.000 2.549 238 S HA 0.425 3.541 4.470 -2.257 0.000 0.283 238 S C 0.543 175.236 174.600 0.155 0.000 1.320 238 S CA 0.166 58.416 58.200 0.083 0.000 1.058 238 S CB 1.001 64.240 63.200 0.065 0.000 0.882 238 S HN 0.520 nan 8.310 nan 0.000 0.498 239 K N 2.265 122.744 120.400 0.132 0.000 2.144 239 K HA 0.595 3.561 4.320 -2.257 0.000 0.270 239 K C -0.422 176.325 176.600 0.244 0.000 1.005 239 K CA -0.380 55.989 56.287 0.136 0.000 0.932 239 K CB 0.713 33.231 32.500 0.030 0.000 1.021 239 K HN 0.635 nan 8.250 nan 0.000 0.462 240 F N -2.481 117.467 119.950 -0.005 0.000 2.668 240 F HA 0.527 3.698 4.527 -2.259 0.000 0.309 240 F C -0.964 174.834 175.800 -0.003 0.000 1.117 240 F CA -1.086 56.921 58.000 0.011 0.000 0.951 240 F CB 1.438 40.449 39.000 0.019 0.000 1.323 240 F HN 0.240 nan 8.300 nan 0.000 0.451 241 S N 1.263 116.976 115.700 0.022 0.000 2.565 241 S HA 0.757 3.872 4.470 -2.257 0.000 0.290 241 S C -0.812 173.731 174.600 -0.094 0.000 1.150 241 S CA -0.762 57.330 58.200 -0.181 0.000 1.058 241 S CB 1.895 64.943 63.200 -0.252 0.000 1.032 241 S HN 0.558 nan 8.310 nan 0.000 0.510 242 V N 2.891 122.672 119.914 -0.222 0.000 2.459 242 V HA 0.342 3.108 4.120 -2.257 0.000 0.295 242 V C -0.751 175.236 176.094 -0.179 0.000 1.029 242 V CA -0.403 61.876 62.300 -0.035 0.000 0.874 242 V CB 1.106 32.966 31.823 0.063 0.000 0.985 242 V HN 0.990 nan 8.190 nan 0.000 0.438 243 Y N 0.193 120.437 120.300 -0.093 0.000 2.535 243 Y HA 0.358 3.555 4.550 -2.255 0.000 0.264 243 Y C 0.860 176.444 175.900 -0.526 0.000 1.087 243 Y CA -0.397 57.608 58.100 -0.159 0.000 1.285 243 Y CB 0.771 39.181 38.460 -0.082 0.000 1.200 243 Y HN 0.488 nan 8.280 nan 0.000 0.514 244 D N -0.637 119.476 120.400 -0.478 0.000 2.575 244 D HA 0.149 3.435 4.640 -2.257 0.000 0.236 244 D C 0.526 176.362 176.300 -0.773 0.000 1.075 244 D CA -0.182 53.414 54.000 -0.672 0.000 0.860 244 D CB 3.584 44.218 40.800 -0.277 0.000 1.475 244 D HN -0.097 nan 8.370 nan 0.000 0.474 245 V N 2.584 122.074 119.914 -0.707 0.000 2.626 245 V HA -0.240 2.526 4.120 -2.257 0.000 0.252 245 V C 2.150 178.181 176.094 -0.105 0.000 1.067 245 V CA 2.658 64.793 62.300 -0.275 0.000 1.081 245 V CB -0.345 31.393 31.823 -0.140 0.000 0.686 245 V HN 0.694 nan 8.190 nan 0.000 0.468 246 S N 0.716 116.345 115.700 -0.118 0.000 2.372 246 S HA -0.292 2.823 4.470 -2.257 0.000 0.227 246 S C 1.810 176.410 174.600 0.001 0.000 1.044 246 S CA 2.133 60.311 58.200 -0.037 0.000 1.050 246 S CB -0.902 62.273 63.200 -0.041 0.000 0.901 246 S HN 0.519 nan 8.310 nan 0.000 0.447 247 I N 2.141 122.706 120.570 -0.008 0.000 2.286 247 I HA -0.061 2.754 4.170 -2.257 0.000 0.248 247 I C 2.267 178.431 176.117 0.080 0.000 1.115 247 I CA 1.073 62.398 61.300 0.042 0.000 1.392 247 I CB -0.587 37.450 38.000 0.061 0.000 1.065 247 I HN 0.286 nan 8.210 nan 0.000 0.418 248 L N -0.584 120.691 121.223 0.087 0.000 2.395 248 L HA -0.045 2.940 4.340 -2.257 0.000 0.218 248 L C 2.333 179.287 176.870 0.140 0.000 1.130 248 L CA 0.427 55.351 54.840 0.141 0.000 0.826 248 L CB -0.414 41.759 42.059 0.191 0.000 0.941 248 L HN 0.212 nan 8.230 nan 0.000 0.451 249 I N 1.263 121.895 120.570 0.104 0.000 2.118 249 I HA -0.233 2.582 4.170 -2.257 0.000 0.241 249 I C -0.222 175.963 176.117 0.114 0.000 1.070 249 I CA 1.662 63.023 61.300 0.102 0.000 1.327 249 I CB -1.489 36.558 38.000 0.078 0.000 1.034 249 I HN 0.264 nan 8.210 nan 0.000 0.405 250 P HA 0.005 nan 4.420 nan 0.000 0.245 250 P C 1.420 178.823 177.300 0.171 0.000 1.212 250 P CA 1.168 64.342 63.100 0.124 0.000 0.774 250 P CB 0.160 31.924 31.700 0.107 0.000 0.999 251 I N -0.653 120.036 120.570 0.198 0.000 2.726 251 I HA 0.118 2.934 4.170 -2.257 0.000 0.243 251 I C 1.575 177.906 176.117 0.356 0.000 1.082 251 I CA -0.088 61.377 61.300 0.274 0.000 1.447 251 I CB 0.096 38.228 38.000 0.220 0.000 1.250 251 I HN -0.165 nan 8.210 nan 0.000 0.453 252 I N 0.912 121.675 120.570 0.322 0.000 2.428 252 I HA 0.231 3.047 4.170 -2.257 0.000 0.289 252 I C 0.939 177.131 176.117 0.125 0.000 1.019 252 I CA 0.050 61.504 61.300 0.256 0.000 1.351 252 I CB 1.713 39.843 38.000 0.215 0.000 1.412 252 I HN 0.145 nan 8.210 nan 0.000 0.513 253 A N 7.673 130.522 122.820 0.048 0.000 1.963 253 A HA 0.418 3.384 4.320 -2.257 0.000 0.207 253 A C 0.396 178.000 177.584 0.033 0.000 1.243 253 A CA 0.309 52.372 52.037 0.042 0.000 0.728 253 A CB 0.137 19.153 19.000 0.027 0.000 0.895 253 A HN 0.583 nan 8.150 nan 0.000 0.467 254 L N -0.031 121.213 121.223 0.034 0.000 2.370 254 L HA 0.645 3.630 4.340 -2.257 0.000 0.266 254 L C -0.750 176.242 176.870 0.203 0.000 1.002 254 L CA -0.368 54.536 54.840 0.106 0.000 0.818 254 L CB 2.007 44.135 42.059 0.115 0.000 1.325 254 L HN 0.249 nan 8.230 nan 0.000 0.418 255 M N 1.914 121.566 119.600 0.088 0.000 2.591 255 M HA 0.438 3.564 4.480 -2.257 0.000 0.306 255 M C -0.837 175.353 176.300 -0.184 0.000 1.190 255 M CA -0.873 54.327 55.300 -0.168 0.000 0.889 255 M CB 3.045 35.536 32.600 -0.182 0.000 1.728 255 M HN 0.303 nan 8.290 nan 0.000 0.458 256 V N 2.472 122.033 119.914 -0.588 0.000 2.607 256 V HA 0.207 2.972 4.120 -2.257 0.000 0.289 256 V C -1.002 174.990 176.094 -0.170 0.000 1.053 256 V CA -0.231 61.878 62.300 -0.319 0.000 0.996 256 V CB 0.953 32.469 31.823 -0.511 0.000 0.995 256 V HN 0.721 nan 8.190 nan 0.000 0.476 257 Y N 7.884 128.104 120.300 -0.134 0.000 2.721 257 Y HA 0.167 3.361 4.550 -2.259 0.000 0.329 257 Y C 1.090 176.917 175.900 -0.121 0.000 1.211 257 Y CA 0.493 58.527 58.100 -0.109 0.000 1.512 257 Y CB 0.274 38.689 38.460 -0.074 0.000 1.249 257 Y HN 0.724 nan 8.280 nan 0.000 0.549 258 R N 3.217 123.287 120.500 -0.716 0.000 3.199 258 R HA 0.227 3.213 4.340 -2.257 0.000 0.158 258 R C -0.396 175.476 176.300 -0.714 0.000 1.302 258 R CA 0.268 56.031 56.100 -0.562 0.000 1.139 258 R CB -0.467 29.623 30.300 -0.350 0.000 1.304 258 R HN 0.566 nan 8.270 nan 0.000 0.483 259 C N 2.574 121.526 119.300 -0.580 0.000 2.466 259 C HA 0.711 3.816 4.460 -2.257 0.000 0.379 259 C C 0.800 175.534 174.990 -0.426 0.000 1.251 259 C CA -1.137 57.639 59.018 -0.402 0.000 2.263 259 C CB 0.803 28.411 27.740 -0.221 0.000 2.511 259 C HN 0.534 nan 8.230 nan 0.000 0.573 260 A N 3.819 126.530 122.820 -0.181 0.000 2.477 260 A HA 0.466 3.432 4.320 -2.257 0.000 0.246 260 A C -2.253 175.337 177.584 0.009 0.000 1.078 260 A CA -0.652 51.404 52.037 0.031 0.000 0.770 260 A CB -0.516 18.522 19.000 0.063 0.000 1.011 260 A HN 0.765 nan 8.150 nan 0.000 0.494 261 P HA 0.125 nan 4.420 nan 0.000 0.262 261 P C -1.690 175.600 177.300 -0.016 0.000 1.199 261 P CA -0.505 62.601 63.100 0.010 0.000 0.763 261 P CB 0.210 31.924 31.700 0.024 0.000 0.790 262 P HA 0.166 nan 4.420 nan 0.000 0.339 262 P C -2.135 175.139 177.300 -0.044 0.000 1.376 262 P CA -0.671 62.406 63.100 -0.038 0.000 0.797 262 P CB -1.277 30.397 31.700 -0.044 0.000 1.872 263 P HA 0.087 nan 4.420 nan 0.000 0.263 263 P C 0.126 177.375 177.300 -0.084 0.000 1.345 263 P CA 0.488 63.559 63.100 -0.048 0.000 1.119 263 P CB -1.146 30.534 31.700 -0.033 0.000 1.363 264 S N 2.328 117.976 115.700 -0.086 0.000 3.232 264 S HA 0.258 3.374 4.470 -2.257 0.000 0.298 264 S C 1.213 175.699 174.600 -0.191 0.000 1.159 264 S CA 0.027 58.152 58.200 -0.125 0.000 1.240 264 S CB -1.106 nan 63.200 nan 0.000 1.584 264 S HN 0.550 nan 8.310 nan 0.000 0.558 265 S N 3.522 119.040 115.700 -0.304 0.000 4.183 265 S HA 0.300 3.415 4.470 -2.257 0.000 0.195 265 S C 0.570 174.627 174.600 -0.905 0.000 1.421 265 S CA -0.483 57.370 58.200 -0.579 0.000 0.920 265 S CB -0.176 nan 63.200 nan 0.000 1.525 265 S HN 0.635 nan 8.310 nan 0.000 0.447 266 Q N 2.611 122.135 119.800 -0.461 0.000 2.431 266 Q HA 0.426 3.412 4.340 -2.257 0.000 0.234 266 Q C -0.298 175.598 176.000 -0.173 0.000 1.203 266 Q CA 0.197 55.817 55.803 -0.305 0.000 0.902 266 Q CB -0.939 27.718 28.738 -0.135 0.000 1.455 266 Q HN 0.815 nan 8.270 nan 0.000 0.515 267 F N 0.000 119.945 119.950 -0.008 0.000 2.286 267 F HA 0.000 3.173 4.527 -2.257 0.000 0.279 267 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 267 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574