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 1w9z_1_B DATA FIRST_RESID 27 DATA SEQUENCE ALPSNVKLSK GEVEKIAVTK KEMFDELAQC NLPTIELITR EHTFNGDVIR DATA SEQUENCE FAAWLFLMNG QKLMIANNVA VRMGMQYATN LAGNNVKITY VTSNNVVKLG DATA SEQUENCE HIAAGVLANP YSNKGSGLFI TYEHNLISNQ IETGKVCVLF ITSLSTTASS DATA SEQUENCE TNSFAYSACS VPIEDWDFNM IKLTAETSCA SLTAMTNLVN SLVPGERTRP DATA SEQUENCE VGLYVDIPGV TVTTSASSGS LPLTTIPAVT PLIFSAYTKQ VEEVGVINTL DATA SEQUENCE YALSYLP 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.584 177.584 0.000 0.000 1.274 27 A CA 0.000 52.037 52.037 0.000 0.000 0.836 27 A CB 0.000 19.000 19.000 0.001 0.000 0.831 28 L N -0.333 120.890 121.223 0.000 0.000 3.195 28 L HA 0.293 4.633 4.340 -0.001 0.000 0.290 28 L C -1.591 175.279 176.870 -0.000 0.000 1.092 28 L CA 0.287 55.127 54.840 0.000 0.000 1.094 28 L CB 0.984 43.043 42.059 0.000 0.000 1.743 28 L HN 0.393 nan 8.230 nan 0.000 0.579 29 P HA 0.524 nan 4.420 nan 0.000 0.198 29 P C -0.914 176.386 177.300 -0.001 0.000 1.881 29 P CA 0.043 63.143 63.100 -0.001 0.000 1.084 29 P CB 1.266 32.966 31.700 -0.001 0.000 1.818 30 S N 0.606 116.306 115.700 -0.001 0.000 2.595 30 S HA 0.365 4.835 4.470 -0.001 0.000 0.270 30 S C -1.165 173.434 174.600 -0.001 0.000 1.145 30 S CA -0.822 57.377 58.200 -0.001 0.000 0.825 30 S CB 1.208 64.407 63.200 -0.001 0.000 1.107 30 S HN 0.258 nan 8.310 nan 0.000 0.461 31 N N 1.432 120.131 118.700 -0.002 0.000 2.904 31 N HA 0.511 5.250 4.740 -0.001 0.000 0.257 31 N C -1.562 173.947 175.510 -0.002 0.000 1.363 31 N CA -0.062 52.987 53.050 -0.002 0.000 0.856 31 N CB 1.568 40.054 38.487 -0.002 0.000 1.166 31 N HN 0.193 nan 8.380 nan 0.000 0.499 32 V N 1.096 121.009 119.914 -0.002 0.000 3.167 32 V HA 0.138 4.257 4.120 -0.001 0.000 0.293 32 V C -1.080 175.013 176.094 -0.002 0.000 1.379 32 V CA -0.982 61.317 62.300 -0.002 0.000 1.019 32 V CB 2.360 34.181 31.823 -0.002 0.000 1.115 32 V HN 0.419 nan 8.190 nan 0.000 0.442 33 K N 2.714 123.112 120.400 -0.003 0.000 5.128 33 K HA -0.176 4.144 4.320 -0.001 0.000 0.371 33 K C -0.763 175.836 176.600 -0.003 0.000 0.786 33 K CA 0.832 57.117 56.287 -0.003 0.000 0.982 33 K CB -1.084 31.414 32.500 -0.003 0.000 1.986 33 K HN 0.474 nan 8.250 nan 0.000 0.340 34 L N 1.625 122.846 121.223 -0.003 0.000 2.375 34 L HA 0.304 4.644 4.340 -0.001 0.000 0.271 34 L C 1.017 177.885 176.870 -0.003 0.000 1.107 34 L CA -0.666 54.172 54.840 -0.003 0.000 0.806 34 L CB 1.354 43.411 42.059 -0.003 0.000 1.146 34 L HN 0.666 nan 8.230 nan 0.000 0.447 35 S N 1.017 116.715 115.700 -0.003 0.000 2.614 35 S HA 0.136 4.606 4.470 -0.001 0.000 0.265 35 S C 0.928 175.525 174.600 -0.004 0.000 1.303 35 S CA -0.644 57.554 58.200 -0.004 0.000 1.000 35 S CB 1.252 64.450 63.200 -0.003 0.000 0.935 35 S HN 0.710 nan 8.310 nan 0.000 0.551 36 K N 1.451 121.848 120.400 -0.005 0.000 2.089 36 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 36 K C 2.056 178.654 176.600 -0.005 0.000 1.048 36 K CA 1.872 58.155 56.287 -0.006 0.000 0.926 36 K CB -1.183 31.312 32.500 -0.008 0.000 0.714 36 K HN 0.846 nan 8.250 nan 0.000 0.448 37 G N 0.080 108.878 108.800 -0.004 0.000 2.422 37 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 37 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 37 G C 1.157 176.056 174.900 -0.001 0.000 1.140 37 G CA 0.805 45.904 45.100 -0.002 0.000 0.775 37 G HN 0.413 nan 8.290 nan 0.000 0.545 38 E N -0.283 119.916 120.200 -0.001 0.000 2.072 38 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 38 E C 2.724 179.324 176.600 -0.001 0.000 0.982 38 E CA 0.657 57.056 56.400 -0.001 0.000 0.803 38 E CB -0.071 29.629 29.700 -0.001 0.000 0.755 38 E HN 0.221 nan 8.360 nan 0.000 0.453 39 V N 1.442 121.355 119.914 -0.001 0.000 2.392 39 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 39 V C 1.852 177.946 176.094 -0.000 0.000 1.059 39 V CA 1.839 64.138 62.300 -0.001 0.000 1.051 39 V CB -0.382 31.439 31.823 -0.003 0.000 0.658 39 V HN 0.270 nan 8.190 nan 0.000 0.455 40 E N -0.651 119.549 120.200 -0.000 0.000 2.338 40 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 40 E C 2.171 178.774 176.600 0.004 0.000 1.007 40 E CA 0.727 57.128 56.400 0.002 0.000 0.849 40 E CB 0.021 29.722 29.700 0.001 0.000 0.774 40 E HN 0.511 nan 8.360 nan 0.000 0.506 41 K N 0.224 120.626 120.400 0.003 0.000 2.244 41 K HA 0.016 4.335 4.320 -0.001 0.000 0.200 41 K C 1.824 178.426 176.600 0.004 0.000 1.052 41 K CA 0.141 56.431 56.287 0.004 0.000 0.980 41 K CB 0.399 32.901 32.500 0.003 0.000 0.838 41 K HN -0.006 nan 8.250 nan 0.000 0.481 42 I N 1.598 122.170 120.570 0.003 0.000 2.500 42 I HA -0.000 4.169 4.170 -0.001 0.000 0.252 42 I C 1.111 177.229 176.117 0.003 0.000 1.142 42 I CA 0.472 61.773 61.300 0.002 0.000 1.451 42 I CB -0.680 37.321 38.000 0.001 0.000 1.093 42 I HN 0.035 nan 8.210 nan 0.000 0.430 43 A N 0.539 123.361 122.820 0.003 0.000 2.294 43 A HA 0.533 4.852 4.320 -0.001 0.000 0.330 43 A C -0.229 177.360 177.584 0.008 0.000 1.133 43 A CA -0.400 51.640 52.037 0.004 0.000 0.836 43 A CB 1.007 20.009 19.000 0.003 0.000 1.190 43 A HN -0.081 nan 8.150 nan 0.000 0.492 44 V N 2.441 122.361 119.914 0.009 0.000 2.439 44 V HA 0.320 4.439 4.120 -0.001 0.000 0.271 44 V C 1.046 177.149 176.094 0.015 0.000 1.040 44 V CA 0.483 62.791 62.300 0.014 0.000 1.002 44 V CB 0.349 32.181 31.823 0.014 0.000 1.000 44 V HN 1.063 nan 8.190 nan 0.000 0.477 45 T N 2.187 116.753 114.554 0.020 0.000 2.934 45 T HA 0.393 4.743 4.350 -0.001 0.000 0.283 45 T C 0.935 175.653 174.700 0.030 0.000 1.005 45 T CA -0.837 61.274 62.100 0.019 0.000 1.041 45 T CB 1.494 70.371 68.868 0.015 0.000 1.042 45 T HN 0.544 nan 8.240 nan 0.000 0.505 46 K N 0.236 120.651 120.400 0.024 0.000 2.097 46 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 46 K C 2.100 178.743 176.600 0.071 0.000 1.049 46 K CA 1.108 57.418 56.287 0.039 0.000 0.933 46 K CB -0.201 32.307 32.500 0.013 0.000 0.717 46 K HN 0.475 nan 8.250 nan 0.000 0.442 47 K N 2.102 122.527 120.400 0.042 0.000 2.063 47 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 47 K C 1.586 178.278 176.600 0.154 0.000 1.048 47 K CA 1.689 58.016 56.287 0.066 0.000 0.928 47 K CB -0.079 32.430 32.500 0.015 0.000 0.713 47 K HN 0.169 nan 8.250 nan 0.000 0.442 48 E N -0.870 119.389 120.200 0.099 0.000 2.150 48 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 48 E C 1.868 178.524 176.600 0.093 0.000 0.985 48 E CA 1.044 57.496 56.400 0.088 0.000 0.814 48 E CB -0.019 29.713 29.700 0.053 0.000 0.752 48 E HN 0.230 nan 8.360 nan 0.000 0.466 49 M N -0.350 119.311 119.600 0.102 0.000 2.193 49 M HA -0.054 4.426 4.480 -0.001 0.000 0.265 49 M C 2.144 178.510 176.300 0.109 0.000 1.071 49 M CA 1.046 56.398 55.300 0.087 0.000 1.140 49 M CB -0.758 31.888 32.600 0.077 0.000 1.369 49 M HN 0.146 nan 8.290 nan 0.000 0.423 50 F N 2.072 122.020 119.950 -0.002 0.000 2.161 50 F HA -0.250 4.277 4.527 -0.001 0.000 0.300 50 F C 1.672 177.469 175.800 -0.005 0.000 1.089 50 F CA 1.694 59.690 58.000 -0.007 0.000 1.282 50 F CB -0.182 38.814 39.000 -0.008 0.000 1.010 50 F HN 0.158 nan 8.300 nan 0.000 0.485 51 D N 0.250 120.701 120.400 0.085 0.000 2.317 51 D HA -0.108 4.531 4.640 -0.001 0.000 0.211 51 D C 2.045 178.300 176.300 -0.076 0.000 0.966 51 D CA 0.657 54.650 54.000 -0.011 0.000 0.876 51 D CB -0.230 40.629 40.800 0.098 0.000 0.927 51 D HN 0.474 nan 8.370 nan 0.000 0.519 52 E N -0.072 120.094 120.200 -0.057 0.000 2.153 52 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 52 E C 1.397 177.938 176.600 -0.098 0.000 0.988 52 E CA 0.598 56.969 56.400 -0.049 0.000 0.811 52 E CB 0.270 29.963 29.700 -0.013 0.000 0.746 52 E HN 0.239 nan 8.360 nan 0.000 0.466 53 L N -0.393 120.716 121.223 -0.190 0.000 2.701 53 L HA 0.286 4.626 4.340 -0.001 0.000 0.238 53 L C 0.532 177.210 176.870 -0.321 0.000 1.106 53 L CA -0.159 54.546 54.840 -0.226 0.000 0.898 53 L CB -0.158 41.766 42.059 -0.226 0.000 1.188 53 L HN -0.184 nan 8.230 nan 0.000 0.508 54 A N 0.161 122.704 122.820 -0.461 0.000 2.462 54 A HA 0.433 4.752 4.320 -0.001 0.000 0.243 54 A C -0.053 177.402 177.584 -0.215 0.000 1.076 54 A CA 0.214 51.953 52.037 -0.497 0.000 0.773 54 A CB 0.127 18.796 19.000 -0.551 0.000 1.010 54 A HN 0.405 nan 8.150 nan 0.000 0.493 55 Q N -0.239 119.474 119.800 -0.145 0.000 2.359 55 Q HA 0.464 4.804 4.340 -0.001 0.000 0.274 55 Q C -0.512 175.470 176.000 -0.030 0.000 1.074 55 Q CA -0.572 55.189 55.803 -0.070 0.000 0.810 55 Q CB 1.963 30.665 28.738 -0.061 0.000 1.342 55 Q HN 1.068 nan 8.270 nan 0.000 0.427 56 C N 1.726 121.018 119.300 -0.013 0.000 4.432 56 C HA -0.155 4.304 4.460 -0.001 0.000 0.294 56 C C 0.324 175.325 174.990 0.018 0.000 1.398 56 C CA 0.232 59.252 59.018 0.002 0.000 1.988 56 C CB -2.632 25.109 27.740 0.000 0.000 1.251 56 C HN 1.086 nan 8.230 nan 0.000 0.791 57 N N -1.486 117.231 118.700 0.029 0.000 2.708 57 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 57 N C -0.316 175.237 175.510 0.072 0.000 1.097 57 N CA 1.494 54.577 53.050 0.054 0.000 0.710 57 N CB -0.843 37.667 38.487 0.039 0.000 1.032 57 N HN 0.819 nan 8.380 nan 0.000 0.551 58 L N 0.785 122.057 121.223 0.081 0.000 2.357 58 L HA 0.307 4.647 4.340 -0.001 0.000 0.273 58 L C -0.510 176.470 176.870 0.182 0.000 1.080 58 L CA -1.532 53.363 54.840 0.092 0.000 0.803 58 L CB 0.873 42.966 42.059 0.057 0.000 1.174 58 L HN -0.121 nan 8.230 nan 0.000 0.443 59 P HA -0.035 nan 4.420 nan 0.000 0.223 59 P C 0.267 177.712 177.300 0.242 0.000 1.151 59 P CA 0.752 63.937 63.100 0.141 0.000 0.787 59 P CB -0.007 31.721 31.700 0.046 0.000 0.788 60 T N -2.765 111.923 114.554 0.222 0.000 2.908 60 T HA 0.574 4.923 4.350 -0.001 0.000 0.290 60 T C 0.109 174.896 174.700 0.146 0.000 1.034 60 T CA -0.970 61.271 62.100 0.235 0.000 1.010 60 T CB 1.439 70.374 68.868 0.111 0.000 1.068 60 T HN -0.181 nan 8.240 nan 0.000 0.481 61 I N 2.067 122.694 120.570 0.094 0.000 2.648 61 I HA 0.154 4.324 4.170 -0.001 0.000 0.284 61 I C 0.963 177.056 176.117 -0.040 0.000 1.153 61 I CA -0.374 60.884 61.300 -0.070 0.000 1.426 61 I CB 0.652 38.583 38.000 -0.115 0.000 1.381 61 I HN 0.786 nan 8.210 nan 0.000 0.571 62 E N 5.254 125.418 120.200 -0.059 0.000 2.608 62 E HA -0.132 4.217 4.350 -0.001 0.000 0.259 62 E C 0.563 177.146 176.600 -0.028 0.000 0.951 62 E CA 0.076 56.455 56.400 -0.035 0.000 0.945 62 E CB 0.601 30.279 29.700 -0.037 0.000 0.916 62 E HN 0.478 nan 8.360 nan 0.000 0.477 63 L N 5.838 127.052 121.223 -0.015 0.000 1.965 63 L HA -0.256 4.083 4.340 -0.001 0.000 0.226 63 L C 2.132 178.998 176.870 -0.006 0.000 1.083 63 L CA 2.709 57.543 54.840 -0.011 0.000 0.790 63 L CB -0.672 41.384 42.059 -0.005 0.000 0.898 63 L HN 0.916 nan 8.230 nan 0.000 0.439 64 I N -4.108 116.462 120.570 0.001 0.000 2.800 64 I HA -0.200 3.969 4.170 -0.001 0.000 0.266 64 I C 1.772 177.930 176.117 0.068 0.000 1.249 64 I CA 1.755 63.064 61.300 0.014 0.000 1.458 64 I CB -0.739 37.257 38.000 -0.007 0.000 1.093 64 I HN 0.290 nan 8.210 nan 0.000 0.466 65 T N 0.436 115.013 114.554 0.038 0.000 3.021 65 T HA 0.105 4.454 4.350 -0.001 0.000 0.245 65 T C 1.963 176.587 174.700 -0.127 0.000 1.028 65 T CA 0.365 62.480 62.100 0.024 0.000 1.139 65 T CB -0.006 68.832 68.868 -0.050 0.000 0.884 65 T HN 0.317 nan 8.240 nan 0.000 0.457 66 R N 1.151 121.588 120.500 -0.105 0.000 2.103 66 R HA -0.112 4.227 4.340 -0.001 0.000 0.242 66 R C 2.387 178.599 176.300 -0.147 0.000 1.142 66 R CA 1.541 57.565 56.100 -0.127 0.000 0.960 66 R CB -0.180 30.081 30.300 -0.065 0.000 0.858 66 R HN 0.506 nan 8.270 nan 0.000 0.439 67 E N -0.303 119.851 120.200 -0.075 0.000 2.048 67 E HA -0.248 4.101 4.350 -0.001 0.000 0.202 67 E C 1.401 177.917 176.600 -0.139 0.000 1.021 67 E CA 2.052 58.413 56.400 -0.064 0.000 0.825 67 E CB -0.185 29.520 29.700 0.009 0.000 0.756 67 E HN 0.690 nan 8.360 nan 0.000 0.454 68 H N -2.317 116.596 119.070 -0.262 0.000 2.519 68 H HA 0.268 4.824 4.556 -0.001 0.000 0.289 68 H C 0.569 175.570 175.328 -0.545 0.000 1.040 68 H CA 0.298 56.144 56.048 -0.336 0.000 1.165 68 H CB 0.581 30.252 29.762 -0.150 0.000 1.462 68 H HN -0.147 nan 8.280 nan 0.000 0.555 69 T N 0.484 114.556 114.554 -0.803 0.000 3.231 69 T HA 0.112 4.461 4.350 -0.001 0.000 0.292 69 T C -0.383 174.147 174.700 -0.283 0.000 1.001 69 T CA -0.443 61.160 62.100 -0.829 0.000 0.920 69 T CB -0.436 67.913 68.868 -0.865 0.000 1.140 69 T HN 0.468 nan 8.240 nan 0.000 0.525 70 F N 2.226 122.015 119.950 -0.269 0.000 3.067 70 F HA -0.242 4.284 4.527 -0.002 0.000 0.279 70 F C 0.873 176.585 175.800 -0.146 0.000 0.945 70 F CA 0.443 58.324 58.000 -0.199 0.000 0.948 70 F CB -2.247 36.640 39.000 -0.188 0.000 0.898 70 F HN 0.362 nan 8.300 nan 0.000 0.746 71 N N -0.202 118.466 118.700 -0.054 0.000 2.738 71 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 71 N C 1.067 176.567 175.510 -0.016 0.000 1.047 71 N CA 1.404 54.432 53.050 -0.036 0.000 0.707 71 N CB -1.061 37.424 38.487 -0.004 0.000 0.937 71 N HN 1.408 nan 8.380 nan 0.000 0.545 72 G N -0.206 108.559 108.800 -0.059 0.000 2.213 72 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.226 72 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.226 72 G C -0.224 174.676 174.900 -0.001 0.000 0.992 72 G CA 0.262 45.335 45.100 -0.045 0.000 0.632 72 G HN 0.566 nan 8.290 nan 0.000 0.511 73 D N 1.455 121.883 120.400 0.046 0.000 2.429 73 D HA 0.289 4.929 4.640 -0.001 0.000 0.253 73 D C 1.711 178.089 176.300 0.130 0.000 1.294 73 D CA 0.672 54.714 54.000 0.071 0.000 1.063 73 D CB 0.881 41.707 40.800 0.044 0.000 1.096 73 D HN 0.479 nan 8.370 nan 0.000 0.516 74 V N 4.732 124.709 119.914 0.106 0.000 2.719 74 V HA -0.146 3.973 4.120 -0.001 0.000 0.252 74 V C 1.923 178.145 176.094 0.214 0.000 1.065 74 V CA 1.051 63.459 62.300 0.180 0.000 1.086 74 V CB -0.212 31.673 31.823 0.104 0.000 0.700 74 V HN 0.508 nan 8.190 nan 0.000 0.467 75 I N 0.376 121.019 120.570 0.121 0.000 2.133 75 I HA -0.174 3.996 4.170 -0.001 0.000 0.238 75 I C 2.743 178.907 176.117 0.077 0.000 1.074 75 I CA 2.221 63.571 61.300 0.083 0.000 1.342 75 I CB -0.711 37.312 38.000 0.039 0.000 1.053 75 I HN 0.243 nan 8.210 nan 0.000 0.404 76 R N 0.768 121.286 120.500 0.031 0.000 2.112 76 R HA -0.268 4.072 4.340 -0.001 0.000 0.242 76 R C 2.426 178.791 176.300 0.109 0.000 1.137 76 R CA 2.243 58.301 56.100 -0.069 0.000 0.944 76 R CB -0.529 29.581 30.300 -0.317 0.000 0.857 76 R HN 0.325 nan 8.270 nan 0.000 0.435 77 F N 0.890 120.933 119.950 0.155 0.000 2.171 77 F HA -0.072 4.454 4.527 -0.002 0.000 0.300 77 F C 2.008 178.002 175.800 0.324 0.000 1.090 77 F CA 1.253 59.478 58.000 0.374 0.000 1.293 77 F CB -0.584 38.570 39.000 0.255 0.000 1.013 77 F HN 0.146 nan 8.300 nan 0.000 0.486 78 A N 0.898 123.793 122.820 0.125 0.000 1.851 78 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 78 A C 2.504 180.095 177.584 0.013 0.000 1.195 78 A CA 2.352 54.391 52.037 0.002 0.000 0.622 78 A CB -1.722 17.322 19.000 0.074 0.000 0.831 78 A HN 0.542 nan 8.150 nan 0.000 0.444 79 A N -1.806 121.056 122.820 0.070 0.000 1.883 79 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 79 A C 2.035 179.694 177.584 0.125 0.000 1.186 79 A CA 1.825 53.910 52.037 0.081 0.000 0.624 79 A CB -1.042 17.997 19.000 0.064 0.000 0.822 79 A HN 0.899 nan 8.150 nan 0.000 0.444 80 W N 0.116 121.398 121.300 -0.030 0.000 2.358 80 W HA -0.124 4.537 4.660 0.002 0.000 0.303 80 W C 1.744 178.247 176.519 -0.027 0.000 1.208 80 W CA 1.685 59.036 57.345 0.010 0.000 1.274 80 W CB -0.391 29.148 29.460 0.132 0.000 1.138 80 W HN 0.286 nan 8.180 nan 0.000 0.515 81 L N 0.179 121.381 121.223 -0.036 0.000 1.971 81 L HA -0.201 4.138 4.340 -0.001 0.000 0.215 81 L C 2.449 179.141 176.870 -0.296 0.000 1.072 81 L CA 2.334 57.010 54.840 -0.274 0.000 0.758 81 L CB -1.718 40.105 42.059 -0.393 0.000 0.889 81 L HN 0.145 nan 8.230 nan 0.000 0.433 82 F N -1.367 118.446 119.950 -0.228 0.000 2.186 82 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 82 F C 2.122 177.805 175.800 -0.195 0.000 1.090 82 F CA 1.034 58.928 58.000 -0.176 0.000 1.307 82 F CB -0.224 38.710 39.000 -0.109 0.000 1.019 82 F HN 0.065 nan 8.300 nan 0.000 0.489 83 L N -0.041 121.062 121.223 -0.200 0.000 2.043 83 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 83 L C 2.468 179.079 176.870 -0.431 0.000 1.075 83 L CA 2.021 56.709 54.840 -0.252 0.000 0.752 83 L CB -1.287 40.705 42.059 -0.113 0.000 0.891 83 L HN 0.324 nan 8.230 nan 0.000 0.432 84 M N -0.968 118.245 119.600 -0.645 0.000 2.279 84 M HA -0.098 4.382 4.480 -0.001 0.000 0.264 84 M C 0.486 176.489 176.300 -0.494 0.000 1.062 84 M CA 1.181 56.060 55.300 -0.702 0.000 1.099 84 M CB -0.162 31.648 32.600 -1.315 0.000 1.394 84 M HN 0.230 nan 8.290 nan 0.000 0.426 85 N N -1.031 117.350 118.700 -0.531 0.000 2.328 85 N HA 0.458 5.197 4.740 -0.001 0.000 0.299 85 N C 0.629 175.809 175.510 -0.551 0.000 1.179 85 N CA 0.318 53.110 53.050 -0.431 0.000 0.793 85 N CB 1.333 39.630 38.487 -0.316 0.000 1.366 85 N HN 0.285 nan 8.380 nan 0.000 0.493 86 G N 1.471 110.072 108.800 -0.330 0.000 4.230 86 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.340 86 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.340 86 G C 0.138 174.879 174.900 -0.264 0.000 1.315 86 G CA 1.311 46.254 45.100 -0.262 0.000 1.033 86 G HN 0.848 nan 8.290 nan 0.000 0.741 87 Q N 0.817 120.342 119.800 -0.459 0.000 3.060 87 Q HA -0.171 4.168 4.340 -0.001 0.000 0.114 87 Q C 1.029 177.012 176.000 -0.029 0.000 1.595 87 Q CA 1.706 57.406 55.803 -0.171 0.000 0.389 87 Q CB -0.032 28.577 28.738 -0.216 0.000 0.684 87 Q HN 0.776 nan 8.270 nan 0.000 0.355 88 K N 3.768 124.200 120.400 0.053 0.000 2.442 88 K HA -0.035 4.284 4.320 -0.001 0.000 0.198 88 K C 0.888 177.510 176.600 0.035 0.000 1.044 88 K CA 1.287 57.600 56.287 0.044 0.000 0.948 88 K CB 0.191 32.729 32.500 0.063 0.000 0.762 88 K HN 0.618 nan 8.250 nan 0.000 0.472 89 L N 0.232 121.473 121.223 0.030 0.000 2.769 89 L HA 0.266 4.606 4.340 -0.001 0.000 0.240 89 L C -0.020 176.873 176.870 0.038 0.000 1.163 89 L CA -0.318 54.542 54.840 0.034 0.000 0.962 89 L CB 0.086 42.160 42.059 0.024 0.000 1.258 89 L HN 0.151 nan 8.230 nan 0.000 0.513 90 M N 0.864 120.481 119.600 0.027 0.000 2.264 90 M HA 0.321 4.800 4.480 -0.001 0.000 0.352 90 M C -0.221 176.145 176.300 0.109 0.000 1.173 90 M CA -0.680 54.649 55.300 0.048 0.000 1.075 90 M CB 2.425 35.012 32.600 -0.021 0.000 1.621 90 M HN -0.157 nan 8.290 nan 0.000 0.457 91 I N 2.737 123.448 120.570 0.236 0.000 2.587 91 I HA 0.009 4.179 4.170 -0.001 0.000 0.284 91 I C 1.033 177.243 176.117 0.155 0.000 1.134 91 I CA 0.226 61.674 61.300 0.248 0.000 1.410 91 I CB 0.304 38.566 38.000 0.437 0.000 1.392 91 I HN 0.974 nan 8.210 nan 0.000 0.545 92 A N 6.866 129.733 122.820 0.078 0.000 1.951 92 A HA -0.253 4.066 4.320 -0.001 0.000 0.253 92 A C 0.491 178.102 177.584 0.044 0.000 1.246 92 A CA 0.853 52.912 52.037 0.037 0.000 0.774 92 A CB -1.523 17.485 19.000 0.012 0.000 1.102 92 A HN 0.889 nan 8.150 nan 0.000 0.327 93 N N -0.892 117.825 118.700 0.029 0.000 3.174 93 N HA -0.103 4.637 4.740 -0.001 0.000 0.262 93 N C -1.032 174.489 175.510 0.019 0.000 1.657 93 N CA 0.463 53.515 53.050 0.004 0.000 1.671 93 N CB -1.078 37.411 38.487 0.003 0.000 0.798 93 N HN 0.726 nan 8.380 nan 0.000 0.491 94 N N 0.414 119.090 118.700 -0.040 0.000 2.479 94 N HA 0.277 5.017 4.740 -0.001 0.000 0.257 94 N C 0.036 175.503 175.510 -0.073 0.000 1.232 94 N CA 0.121 53.114 53.050 -0.094 0.000 0.920 94 N CB 0.986 39.369 38.487 -0.173 0.000 1.105 94 N HN 0.268 nan 8.380 nan 0.000 0.444 95 V N 0.529 120.384 119.914 -0.099 0.000 2.540 95 V HA 0.685 4.805 4.120 -0.001 0.000 0.302 95 V C -0.438 175.657 176.094 0.002 0.000 1.035 95 V CA -0.816 61.484 62.300 -0.001 0.000 0.873 95 V CB 1.453 33.309 31.823 0.054 0.000 0.992 95 V HN 0.801 nan 8.190 nan 0.000 0.428 96 A N 4.668 127.623 122.820 0.225 0.000 2.569 96 A HA 0.685 5.004 4.320 -0.001 0.000 0.282 96 A C -0.812 176.992 177.584 0.367 0.000 1.165 96 A CA -0.445 51.879 52.037 0.480 0.000 0.747 96 A CB 1.228 20.652 19.000 0.706 0.000 1.215 96 A HN 0.640 nan 8.150 nan 0.000 0.431 97 V N 4.024 124.146 119.914 0.347 0.000 2.421 97 V HA 0.133 4.253 4.120 -0.001 0.000 0.271 97 V C 0.772 176.994 176.094 0.212 0.000 1.031 97 V CA 0.409 62.842 62.300 0.222 0.000 1.032 97 V CB -0.204 31.719 31.823 0.167 0.000 1.009 97 V HN 0.866 nan 8.190 nan 0.000 0.477 98 R N 4.415 124.961 120.500 0.076 0.000 2.573 98 R HA 0.577 4.916 4.340 -0.001 0.000 0.272 98 R C -0.206 176.188 176.300 0.158 0.000 1.009 98 R CA -1.037 55.047 56.100 -0.026 0.000 1.059 98 R CB 0.796 30.929 30.300 -0.279 0.000 1.112 98 R HN 0.468 nan 8.270 nan 0.000 0.517 99 M N 0.776 120.483 119.600 0.177 0.000 2.238 99 M HA 0.137 4.617 4.480 -0.001 0.000 0.347 99 M C 0.977 177.350 176.300 0.122 0.000 1.173 99 M CA 0.162 55.637 55.300 0.291 0.000 1.147 99 M CB 0.289 33.026 32.600 0.227 0.000 1.547 99 M HN 0.943 nan 8.290 nan 0.000 0.455 100 G N 2.488 111.276 108.800 -0.020 0.000 2.298 100 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.287 100 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.287 100 G C -0.354 174.535 174.900 -0.017 0.000 1.075 100 G CA 0.428 45.446 45.100 -0.138 0.000 0.960 100 G HN 0.649 nan 8.290 nan 0.000 0.502 101 M N -1.574 118.109 119.600 0.138 0.000 2.704 101 M HA 0.550 5.030 4.480 -0.001 0.000 0.284 101 M C 0.812 177.221 176.300 0.183 0.000 1.275 101 M CA -0.977 54.403 55.300 0.132 0.000 0.811 101 M CB 1.306 33.975 32.600 0.116 0.000 1.741 101 M HN -0.018 nan 8.290 nan 0.000 0.458 102 Q N 0.254 120.136 119.800 0.137 0.000 2.388 102 Q HA 0.213 4.553 4.340 -0.001 0.000 0.204 102 Q C -0.734 175.223 176.000 -0.073 0.000 0.946 102 Q CA 1.258 57.108 55.803 0.078 0.000 0.880 102 Q CB 0.386 29.229 28.738 0.176 0.000 0.997 102 Q HN 0.615 nan 8.270 nan 0.000 0.552 103 Y N -0.492 119.831 120.300 0.038 0.000 2.509 103 Y HA 0.647 5.197 4.550 -0.001 0.000 0.341 103 Y C -0.295 175.624 175.900 0.032 0.000 1.038 103 Y CA -1.139 56.975 58.100 0.024 0.000 1.089 103 Y CB 1.883 40.351 38.460 0.014 0.000 1.241 103 Y HN -0.011 nan 8.280 nan 0.000 0.468 104 A N 0.495 123.422 122.820 0.178 0.000 2.413 104 A HA 0.688 5.007 4.320 -0.001 0.000 0.307 104 A C -0.585 177.085 177.584 0.142 0.000 1.087 104 A CA -0.824 51.302 52.037 0.147 0.000 0.750 104 A CB 0.676 19.741 19.000 0.109 0.000 1.296 104 A HN 0.711 nan 8.150 nan 0.000 0.423 105 T N 0.592 115.221 114.554 0.126 0.000 2.832 105 T HA 0.439 4.788 4.350 -0.001 0.000 0.296 105 T C 0.365 175.112 174.700 0.079 0.000 0.968 105 T CA -0.517 61.638 62.100 0.091 0.000 1.107 105 T CB 0.284 69.192 68.868 0.066 0.000 0.916 105 T HN 0.845 nan 8.240 nan 0.000 0.517 106 N N 2.964 121.702 118.700 0.064 0.000 2.531 106 N HA 0.154 4.893 4.740 -0.001 0.000 0.301 106 N C 0.995 176.529 175.510 0.040 0.000 1.310 106 N CA -1.136 51.947 53.050 0.055 0.000 0.949 106 N CB -0.385 38.131 38.487 0.048 0.000 1.111 106 N HN 0.308 nan 8.380 nan 0.000 0.565 107 L N -0.931 120.312 121.223 0.034 0.000 2.201 107 L HA 0.106 4.445 4.340 -0.001 0.000 0.212 107 L C 1.931 178.806 176.870 0.009 0.000 1.105 107 L CA 1.565 56.421 54.840 0.027 0.000 0.775 107 L CB -1.960 40.108 42.059 0.015 0.000 0.913 107 L HN 0.827 nan 8.230 nan 0.000 0.440 108 A N -1.781 121.041 122.820 0.004 0.000 2.275 108 A HA 0.451 4.770 4.320 -0.001 0.000 0.212 108 A C 1.674 179.258 177.584 0.000 0.000 1.201 108 A CA 0.666 52.700 52.037 -0.004 0.000 0.843 108 A CB -0.363 18.632 19.000 -0.008 0.000 0.873 108 A HN 0.507 nan 8.150 nan 0.000 0.492 109 G N -0.582 108.223 108.800 0.008 0.000 2.157 109 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.248 109 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.248 109 G C -0.206 174.701 174.900 0.013 0.000 0.979 109 G CA 0.069 45.173 45.100 0.006 0.000 0.650 109 G HN 0.457 nan 8.290 nan 0.000 0.529 110 N N 1.034 119.746 118.700 0.020 0.000 2.473 110 N HA 0.288 5.028 4.740 -0.001 0.000 0.291 110 N C -0.294 175.247 175.510 0.051 0.000 1.083 110 N CA -0.480 52.584 53.050 0.023 0.000 0.951 110 N CB 0.610 39.109 38.487 0.021 0.000 1.164 110 N HN 0.200 nan 8.380 nan 0.000 0.480 111 N N 1.038 119.765 118.700 0.045 0.000 2.442 111 N HA 0.130 4.870 4.740 -0.001 0.000 0.265 111 N C -0.184 175.462 175.510 0.227 0.000 1.138 111 N CA 0.012 53.127 53.050 0.108 0.000 0.956 111 N CB 0.978 39.458 38.487 -0.011 0.000 1.067 111 N HN 0.317 nan 8.380 nan 0.000 0.474 112 V N -0.172 119.912 119.914 0.284 0.000 3.074 112 V HA 0.509 4.628 4.120 -0.001 0.000 0.314 112 V C 0.080 176.240 176.094 0.111 0.000 1.117 112 V CA -1.263 61.192 62.300 0.258 0.000 1.014 112 V CB 1.839 33.730 31.823 0.112 0.000 1.057 112 V HN 0.349 nan 8.190 nan 0.000 0.438 113 K N 1.896 122.219 120.400 -0.129 0.000 2.412 113 K HA 0.425 4.744 4.320 -0.001 0.000 0.281 113 K C -0.498 175.945 176.600 -0.262 0.000 1.027 113 K CA 0.062 56.076 56.287 -0.455 0.000 0.989 113 K CB 0.120 32.417 32.500 -0.338 0.000 0.935 113 K HN 0.690 nan 8.250 nan 0.000 0.475 114 I N 3.764 124.158 120.570 -0.293 0.000 2.395 114 I HA 0.096 4.266 4.170 -0.001 0.000 0.289 114 I C -0.023 175.897 176.117 -0.328 0.000 1.023 114 I CA -0.300 60.816 61.300 -0.307 0.000 1.350 114 I CB 1.505 39.281 38.000 -0.374 0.000 1.409 114 I HN 0.575 nan 8.210 nan 0.000 0.507 115 T N 5.668 119.951 114.554 -0.450 0.000 2.749 115 T HA 0.380 4.730 4.350 -0.001 0.000 0.287 115 T C -0.520 173.828 174.700 -0.587 0.000 0.970 115 T CA -0.340 61.496 62.100 -0.441 0.000 0.980 115 T CB 0.151 68.745 68.868 -0.457 0.000 0.924 115 T HN 0.155 nan 8.240 nan 0.000 0.456 116 Y N 1.614 121.780 120.300 -0.224 0.000 2.320 116 Y HA 0.503 5.052 4.550 -0.001 0.000 0.324 116 Y C 0.366 176.179 175.900 -0.144 0.000 1.190 116 Y CA -0.666 57.340 58.100 -0.158 0.000 1.215 116 Y CB 1.051 39.466 38.460 -0.075 0.000 1.221 116 Y HN 0.306 nan 8.280 nan 0.000 0.486 117 V N 2.400 122.320 119.914 0.011 0.000 2.555 117 V HA 0.421 4.540 4.120 -0.001 0.000 0.302 117 V C -0.353 175.745 176.094 0.007 0.000 1.038 117 V CA -0.708 61.556 62.300 -0.060 0.000 0.887 117 V CB 2.104 33.748 31.823 -0.299 0.000 0.991 117 V HN 0.785 nan 8.190 nan 0.000 0.434 118 T N 3.187 117.756 114.554 0.024 0.000 2.807 118 T HA 0.479 4.829 4.350 -0.001 0.000 0.279 118 T C -0.484 174.244 174.700 0.048 0.000 0.993 118 T CA -0.266 61.860 62.100 0.042 0.000 0.970 118 T CB 1.435 70.328 68.868 0.041 0.000 0.950 118 T HN 0.649 nan 8.240 nan 0.000 0.441 119 S N 3.320 119.053 115.700 0.054 0.000 2.532 119 S HA 0.418 4.887 4.470 -0.001 0.000 0.299 119 S C -0.068 174.562 174.600 0.049 0.000 1.105 119 S CA -0.655 57.580 58.200 0.058 0.000 1.018 119 S CB 0.178 63.421 63.200 0.071 0.000 1.021 119 S HN 0.747 nan 8.310 nan 0.000 0.483 120 N N 3.719 122.445 118.700 0.042 0.000 2.740 120 N HA -0.162 4.577 4.740 -0.001 0.000 0.248 120 N C -0.218 175.310 175.510 0.030 0.000 1.062 120 N CA 1.013 54.083 53.050 0.034 0.000 0.704 120 N CB -1.573 36.935 38.487 0.034 0.000 0.968 120 N HN 0.822 nan 8.380 nan 0.000 0.547 121 N N -2.732 115.985 118.700 0.029 0.000 2.753 121 N HA -0.188 4.551 4.740 -0.001 0.000 0.251 121 N C -0.811 174.714 175.510 0.025 0.000 1.097 121 N CA 1.180 54.245 53.050 0.024 0.000 0.786 121 N CB -0.915 37.583 38.487 0.018 0.000 1.137 121 N HN 0.331 nan 8.380 nan 0.000 0.566 122 V N 0.870 120.805 119.914 0.035 0.000 2.540 122 V HA 0.372 4.491 4.120 -0.001 0.000 0.302 122 V C 0.508 176.637 176.094 0.057 0.000 1.035 122 V CA -0.877 61.448 62.300 0.042 0.000 0.873 122 V CB 2.363 34.214 31.823 0.047 0.000 0.992 122 V HN -0.057 nan 8.190 nan 0.000 0.428 123 V N 5.959 125.908 119.914 0.059 0.000 2.479 123 V HA 0.198 4.317 4.120 -0.001 0.000 0.281 123 V C 1.121 177.304 176.094 0.148 0.000 1.031 123 V CA -0.075 62.279 62.300 0.090 0.000 1.038 123 V CB 0.679 32.533 31.823 0.052 0.000 0.981 123 V HN 0.830 nan 8.190 nan 0.000 0.478 124 K N 3.835 124.330 120.400 0.159 0.000 2.244 124 K HA 0.361 4.681 4.320 -0.001 0.000 0.200 124 K C -0.113 176.665 176.600 0.297 0.000 1.052 124 K CA 0.629 57.036 56.287 0.201 0.000 0.980 124 K CB 0.418 32.995 32.500 0.129 0.000 0.838 124 K HN 0.747 nan 8.250 nan 0.000 0.481 125 L N -4.669 116.706 121.223 0.253 0.000 2.921 125 L HA 0.598 4.938 4.340 -0.001 0.000 0.261 125 L C -0.674 176.266 176.870 0.116 0.000 0.984 125 L CA -0.987 54.032 54.840 0.299 0.000 0.951 125 L CB 1.222 43.280 42.059 -0.001 0.000 1.495 125 L HN -0.053 nan 8.230 nan 0.000 0.414 126 G N -1.014 107.794 108.800 0.012 0.000 2.473 126 G HA2 0.801 4.760 3.960 -0.001 0.000 0.321 126 G HA3 0.801 4.760 3.960 -0.001 0.000 0.321 126 G C -1.534 173.254 174.900 -0.187 0.000 1.200 126 G CA -0.274 44.559 45.100 -0.445 0.000 0.963 126 G HN 1.387 nan 8.290 nan 0.000 0.483 127 H N -1.721 117.224 119.070 -0.208 0.000 2.977 127 H HA 0.771 5.326 4.556 -0.001 0.000 0.350 127 H C -0.551 174.727 175.328 -0.084 0.000 1.238 127 H CA -1.205 54.795 56.048 -0.080 0.000 1.124 127 H CB 1.633 31.378 29.762 -0.028 0.000 1.866 127 H HN 0.704 nan 8.280 nan 0.000 0.550 128 I N -1.778 118.894 120.570 0.170 0.000 3.074 128 I HA 0.833 5.003 4.170 -0.001 0.000 0.310 128 I C -0.509 175.671 176.117 0.106 0.000 1.153 128 I CA -1.910 59.450 61.300 0.101 0.000 0.993 128 I CB 2.279 40.308 38.000 0.049 0.000 1.237 128 I HN 0.879 nan 8.210 nan 0.000 0.443 129 A N 2.335 125.194 122.820 0.064 0.000 2.522 129 A HA 0.505 4.825 4.320 -0.001 0.000 0.256 129 A C 1.390 178.984 177.584 0.016 0.000 1.086 129 A CA 0.388 52.438 52.037 0.022 0.000 0.763 129 A CB 0.209 19.219 19.000 0.017 0.000 1.024 129 A HN 1.177 nan 8.150 nan 0.000 0.502 130 A N 3.444 126.259 122.820 -0.008 0.000 1.917 130 A HA 0.295 4.615 4.320 -0.001 0.000 0.219 130 A C 2.020 179.607 177.584 0.005 0.000 1.182 130 A CA 2.218 54.258 52.037 0.004 0.000 0.633 130 A CB -1.287 17.702 19.000 -0.019 0.000 0.819 130 A HN 2.888 nan 8.150 nan 0.000 0.448 131 G N -2.583 106.212 108.800 -0.008 0.000 2.645 131 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.246 131 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.246 131 G C -0.197 174.687 174.900 -0.027 0.000 1.322 131 G CA -0.168 44.926 45.100 -0.011 0.000 0.898 131 G HN 1.132 nan 8.290 nan 0.000 0.573 132 V N 0.784 120.681 119.914 -0.029 0.000 2.328 132 V HA 0.473 4.592 4.120 -0.001 0.000 0.278 132 V C 0.530 176.589 176.094 -0.059 0.000 1.021 132 V CA -0.388 61.884 62.300 -0.048 0.000 0.838 132 V CB 1.201 33.000 31.823 -0.041 0.000 0.999 132 V HN 0.839 nan 8.190 nan 0.000 0.447 133 L N 5.870 127.036 121.223 -0.095 0.000 2.407 133 L HA 0.408 4.748 4.340 -0.001 0.000 0.282 133 L C 1.411 178.203 176.870 -0.131 0.000 1.110 133 L CA 0.783 55.544 54.840 -0.132 0.000 0.863 133 L CB 0.619 42.531 42.059 -0.246 0.000 1.207 133 L HN 0.715 nan 8.230 nan 0.000 0.454 134 A N 4.567 127.331 122.820 -0.092 0.000 1.865 134 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 134 A C 0.848 178.376 177.584 -0.094 0.000 1.191 134 A CA 1.391 53.383 52.037 -0.075 0.000 0.623 134 A CB -0.432 18.538 19.000 -0.049 0.000 0.826 134 A HN 0.757 nan 8.150 nan 0.000 0.444 135 N N -0.537 118.098 118.700 -0.109 0.000 2.335 135 N HA 0.461 5.200 4.740 -0.001 0.000 0.304 135 N C -3.089 172.292 175.510 -0.215 0.000 1.135 135 N CA -1.803 51.174 53.050 -0.122 0.000 0.817 135 N CB 1.106 39.552 38.487 -0.068 0.000 1.294 135 N HN 0.110 nan 8.380 nan 0.000 0.497 136 P HA 0.086 nan 4.420 nan 0.000 0.271 136 P C -0.409 176.704 177.300 -0.312 0.000 1.218 136 P CA 0.122 63.028 63.100 -0.324 0.000 0.780 136 P CB 0.381 31.957 31.700 -0.207 0.000 0.901 137 Y N 0.773 120.908 120.300 -0.274 0.000 2.652 137 Y HA 0.197 4.746 4.550 -0.001 0.000 0.344 137 Y C 1.526 177.242 175.900 -0.308 0.000 1.254 137 Y CA 0.611 58.418 58.100 -0.488 0.000 1.480 137 Y CB 0.275 38.150 38.460 -0.974 0.000 1.345 137 Y HN 0.492 nan 8.280 nan 0.000 0.617 138 S N 0.046 115.764 115.700 0.029 0.000 2.578 138 S HA 0.329 4.798 4.470 -0.001 0.000 0.272 138 S C -0.758 174.015 174.600 0.288 0.000 1.145 138 S CA -0.826 57.447 58.200 0.122 0.000 0.835 138 S CB 1.081 64.330 63.200 0.080 0.000 1.104 138 S HN 1.136 nan 8.310 nan 0.000 0.458 139 N N 0.558 119.402 118.700 0.240 0.000 2.780 139 N HA -0.219 4.520 4.740 -0.001 0.000 0.247 139 N C -0.444 175.237 175.510 0.284 0.000 1.076 139 N CA 1.149 54.349 53.050 0.249 0.000 0.688 139 N CB -2.287 36.298 38.487 0.164 0.000 0.957 139 N HN 1.066 nan 8.380 nan 0.000 0.551 140 K N -2.352 118.310 120.400 0.438 0.000 3.244 140 K HA -0.096 4.223 4.320 -0.001 0.000 0.269 140 K C 0.489 177.225 176.600 0.227 0.000 1.150 140 K CA 0.601 57.107 56.287 0.365 0.000 0.799 140 K CB -1.657 30.928 32.500 0.141 0.000 1.286 140 K HN 0.761 nan 8.250 nan 0.000 0.488 141 G N -0.336 108.622 108.800 0.263 0.000 3.119 141 G HA2 0.797 4.757 3.960 -0.001 0.000 0.206 141 G HA3 0.797 4.757 3.960 -0.001 0.000 0.206 141 G C -0.860 173.984 174.900 -0.093 0.000 1.313 141 G CA -0.367 44.674 45.100 -0.098 0.000 1.010 141 G HN 0.154 nan 8.290 nan 0.000 0.578 142 S N -2.091 113.371 115.700 -0.396 0.000 2.556 142 S HA 0.828 5.298 4.470 -0.001 0.000 0.271 142 S C -0.428 174.049 174.600 -0.205 0.000 1.135 142 S CA -0.226 57.893 58.200 -0.134 0.000 0.858 142 S CB 1.954 65.185 63.200 0.053 0.000 1.114 142 S HN 1.450 nan 8.310 nan 0.000 0.468 143 G N 0.170 108.991 108.800 0.036 0.000 2.698 143 G HA2 0.637 4.596 3.960 -0.001 0.000 0.293 143 G HA3 0.637 4.596 3.960 -0.001 0.000 0.293 143 G C -2.370 172.402 174.900 -0.214 0.000 1.437 143 G CA -0.617 44.407 45.100 -0.126 0.000 0.852 143 G HN 0.660 nan 8.290 nan 0.000 0.499 144 L N 0.144 121.056 121.223 -0.519 0.000 2.385 144 L HA 0.922 5.262 4.340 -0.001 0.000 0.273 144 L C -1.706 174.786 176.870 -0.630 0.000 0.990 144 L CA -1.001 53.693 54.840 -0.243 0.000 0.821 144 L CB 1.355 43.477 42.059 0.105 0.000 1.279 144 L HN 0.410 nan 8.230 nan 0.000 0.412 145 F N 5.369 125.467 119.950 0.246 0.000 2.556 145 F HA 0.697 5.223 4.527 -0.001 0.000 0.314 145 F C -0.467 175.469 175.800 0.227 0.000 1.106 145 F CA -0.584 57.540 58.000 0.207 0.000 0.911 145 F CB 1.826 40.888 39.000 0.103 0.000 1.190 145 F HN 0.178 nan 8.300 nan 0.000 0.448 146 I N 1.950 122.767 120.570 0.412 0.000 2.534 146 I HA 0.543 4.712 4.170 -0.001 0.000 0.288 146 I C -0.689 175.554 176.117 0.209 0.000 1.077 146 I CA -0.425 61.042 61.300 0.279 0.000 1.051 146 I CB 2.598 40.781 38.000 0.305 0.000 1.234 146 I HN 0.714 nan 8.210 nan 0.000 0.425 147 T N 1.182 115.802 114.554 0.110 0.000 2.901 147 T HA 0.461 4.810 4.350 -0.001 0.000 0.293 147 T C -1.124 173.610 174.700 0.056 0.000 1.084 147 T CA -0.769 61.378 62.100 0.079 0.000 1.008 147 T CB 1.780 70.686 68.868 0.063 0.000 1.170 147 T HN 0.295 nan 8.240 nan 0.000 0.509 148 Y N 1.612 121.839 120.300 -0.121 0.000 2.454 148 Y HA 0.366 4.916 4.550 -0.001 0.000 0.345 148 Y C 1.141 177.010 175.900 -0.050 0.000 0.970 148 Y CA -0.826 57.187 58.100 -0.145 0.000 1.204 148 Y CB -0.639 37.696 38.460 -0.208 0.000 1.122 148 Y HN 1.067 nan 8.280 nan 0.000 0.514 149 E N 1.265 121.251 120.200 -0.357 0.000 4.129 149 E HA -0.304 4.045 4.350 -0.001 0.000 0.360 149 E C -0.473 176.042 176.600 -0.143 0.000 0.598 149 E CA 1.096 57.292 56.400 -0.341 0.000 1.308 149 E CB -1.190 28.198 29.700 -0.519 0.000 1.777 149 E HN 0.705 nan 8.360 nan 0.000 0.397 150 H N 1.197 120.162 119.070 -0.175 0.000 2.690 150 H HA 0.176 4.732 4.556 -0.001 0.000 0.289 150 H C 0.218 175.495 175.328 -0.085 0.000 1.089 150 H CA -0.557 55.420 56.048 -0.118 0.000 1.299 150 H CB 0.487 30.189 29.762 -0.101 0.000 1.405 150 H HN 0.039 nan 8.280 nan 0.000 0.463 151 N N 4.247 122.932 118.700 -0.025 0.000 2.431 151 N HA -0.024 4.716 4.740 -0.001 0.000 0.265 151 N C 0.889 176.377 175.510 -0.037 0.000 1.184 151 N CA -0.026 53.008 53.050 -0.027 0.000 0.943 151 N CB 0.804 39.264 38.487 -0.044 0.000 1.080 151 N HN 0.589 nan 8.380 nan 0.000 0.477 152 L N 3.797 124.991 121.223 -0.048 0.000 2.313 152 L HA -0.029 4.311 4.340 -0.001 0.000 0.214 152 L C 1.717 178.504 176.870 -0.139 0.000 1.119 152 L CA 0.302 55.087 54.840 -0.091 0.000 0.809 152 L CB -0.032 41.951 42.059 -0.126 0.000 0.933 152 L HN 0.570 nan 8.230 nan 0.000 0.449 153 I N -0.437 120.040 120.570 -0.156 0.000 2.296 153 I HA -0.133 4.036 4.170 -0.001 0.000 0.242 153 I C 2.637 178.694 176.117 -0.099 0.000 1.087 153 I CA 1.588 62.777 61.300 -0.185 0.000 1.393 153 I CB -1.093 36.739 38.000 -0.280 0.000 1.093 153 I HN 0.259 nan 8.210 nan 0.000 0.421 154 S N 0.067 115.727 115.700 -0.068 0.000 2.527 154 S HA -0.045 4.424 4.470 -0.001 0.000 0.222 154 S C 1.069 175.635 174.600 -0.058 0.000 0.985 154 S CA 0.567 58.739 58.200 -0.047 0.000 0.921 154 S CB -0.761 62.420 63.200 -0.032 0.000 0.772 154 S HN 0.523 nan 8.310 nan 0.000 0.529 155 N N 0.147 118.807 118.700 -0.067 0.000 2.714 155 N HA -0.198 4.541 4.740 -0.001 0.000 0.250 155 N C -0.501 174.956 175.510 -0.088 0.000 1.117 155 N CA 0.877 53.888 53.050 -0.066 0.000 0.719 155 N CB -0.910 37.542 38.487 -0.058 0.000 1.081 155 N HN 0.703 nan 8.380 nan 0.000 0.557 156 Q N -0.430 119.305 119.800 -0.107 0.000 2.399 156 Q HA 0.623 4.962 4.340 -0.001 0.000 0.276 156 Q C -0.654 175.216 176.000 -0.216 0.000 1.098 156 Q CA -0.938 54.778 55.803 -0.145 0.000 0.827 156 Q CB 1.441 30.117 28.738 -0.103 0.000 1.386 156 Q HN 0.217 nan 8.270 nan 0.000 0.443 157 I N 1.559 121.962 120.570 -0.277 0.000 2.588 157 I HA 0.029 4.198 4.170 -0.001 0.000 0.283 157 I C -0.139 175.855 176.117 -0.205 0.000 1.119 157 I CA 0.681 61.783 61.300 -0.330 0.000 1.419 157 I CB 0.487 38.285 38.000 -0.336 0.000 1.394 157 I HN 0.427 nan 8.210 nan 0.000 0.562 158 E N 4.471 124.553 120.200 -0.197 0.000 2.346 158 E HA 0.234 4.583 4.350 -0.001 0.000 0.239 158 E C -0.845 175.654 176.600 -0.168 0.000 0.943 158 E CA -0.509 55.805 56.400 -0.143 0.000 0.751 158 E CB 0.904 30.542 29.700 -0.102 0.000 1.241 158 E HN 0.532 nan 8.360 nan 0.000 0.423 159 T N 1.454 115.922 114.554 -0.144 0.000 2.871 159 T HA 0.149 4.499 4.350 -0.001 0.000 0.296 159 T C 1.309 175.936 174.700 -0.123 0.000 0.998 159 T CA 1.169 63.180 62.100 -0.147 0.000 1.162 159 T CB 0.539 69.352 68.868 -0.092 0.000 0.947 159 T HN 0.847 nan 8.240 nan 0.000 0.536 160 G N 2.783 111.484 108.800 -0.166 0.000 2.155 160 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 160 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 160 G C 0.101 174.994 174.900 -0.012 0.000 0.983 160 G CA -0.039 45.036 45.100 -0.042 0.000 0.676 160 G HN 0.592 nan 8.290 nan 0.000 0.528 161 K N -0.079 120.256 120.400 -0.108 0.000 2.156 161 K HA 0.682 5.001 4.320 -0.001 0.000 0.250 161 K C 0.012 176.577 176.600 -0.057 0.000 0.955 161 K CA -0.799 55.461 56.287 -0.046 0.000 0.855 161 K CB 2.561 35.030 32.500 -0.052 0.000 1.101 161 K HN 0.090 nan 8.250 nan 0.000 0.434 162 V N 1.620 121.520 119.914 -0.024 0.000 2.427 162 V HA 0.212 4.331 4.120 -0.001 0.000 0.286 162 V C -0.239 175.811 176.094 -0.074 0.000 1.034 162 V CA -0.840 61.380 62.300 -0.134 0.000 0.893 162 V CB 1.393 32.896 31.823 -0.533 0.000 0.982 162 V HN 0.775 nan 8.190 nan 0.000 0.452 163 C N 5.334 124.605 119.300 -0.048 0.000 2.264 163 C HA 0.630 5.089 4.460 -0.001 0.000 0.324 163 C C 0.248 175.284 174.990 0.077 0.000 1.267 163 C CA -0.736 58.297 59.018 0.024 0.000 1.618 163 C CB 0.615 28.369 27.740 0.023 0.000 2.278 163 C HN 0.655 nan 8.230 nan 0.000 0.499 164 V N 5.226 125.215 119.914 0.126 0.000 2.435 164 V HA 0.581 4.701 4.120 -0.001 0.000 0.290 164 V C -0.304 175.913 176.094 0.205 0.000 1.030 164 V CA -0.430 61.979 62.300 0.181 0.000 0.881 164 V CB 1.440 33.383 31.823 0.200 0.000 0.983 164 V HN 0.670 nan 8.190 nan 0.000 0.445 165 L N 6.008 127.389 121.223 0.263 0.000 2.406 165 L HA 0.685 5.024 4.340 -0.001 0.000 0.272 165 L C -1.336 175.780 176.870 0.410 0.000 0.980 165 L CA -0.319 54.700 54.840 0.299 0.000 0.831 165 L CB 1.632 43.828 42.059 0.229 0.000 1.253 165 L HN 0.576 nan 8.230 nan 0.000 0.406 166 F N 7.223 127.313 119.950 0.233 0.000 2.449 166 F HA 0.740 5.267 4.527 0.000 0.000 0.342 166 F C -0.808 175.155 175.800 0.272 0.000 1.127 166 F CA -0.990 57.129 58.000 0.198 0.000 0.975 166 F CB 1.105 40.181 39.000 0.128 0.000 1.146 166 F HN 0.504 nan 8.300 nan 0.000 0.444 167 I N 3.481 123.857 120.570 -0.323 0.000 2.646 167 I HA 0.844 5.013 4.170 -0.001 0.000 0.299 167 I C -1.278 174.579 176.117 -0.434 0.000 1.036 167 I CA -0.411 60.736 61.300 -0.254 0.000 1.074 167 I CB 2.344 40.400 38.000 0.093 0.000 1.258 167 I HN 0.652 nan 8.210 nan 0.000 0.430 168 T N 2.658 117.082 114.554 -0.216 0.000 2.885 168 T HA 0.260 4.609 4.350 -0.001 0.000 0.322 168 T C -0.980 173.861 174.700 0.236 0.000 1.387 168 T CA -0.343 61.731 62.100 -0.043 0.000 1.041 168 T CB 1.849 70.609 68.868 -0.179 0.000 1.287 168 T HN 0.886 nan 8.240 nan 0.000 0.491 169 S N 1.939 117.791 115.700 0.254 0.000 2.562 169 S HA 0.325 4.795 4.470 -0.001 0.000 0.281 169 S C 1.284 175.833 174.600 -0.085 0.000 1.333 169 S CA -0.361 57.809 58.200 -0.050 0.000 1.052 169 S CB 0.033 63.169 63.200 -0.106 0.000 0.884 169 S HN 0.544 nan 8.310 nan 0.000 0.506 170 L N 3.516 124.632 121.223 -0.179 0.000 2.354 170 L HA 0.157 4.497 4.340 -0.001 0.000 0.212 170 L C 1.248 178.055 176.870 -0.104 0.000 1.091 170 L CA -0.016 54.767 54.840 -0.095 0.000 0.828 170 L CB -0.337 41.675 42.059 -0.079 0.000 0.973 170 L HN 0.640 nan 8.230 nan 0.000 0.461 171 S N -0.593 115.002 115.700 -0.175 0.000 2.646 171 S HA 0.403 4.872 4.470 -0.001 0.000 0.276 171 S C 0.306 174.848 174.600 -0.096 0.000 1.222 171 S CA -0.608 57.515 58.200 -0.128 0.000 1.014 171 S CB 1.069 64.176 63.200 -0.154 0.000 0.991 171 S HN 0.236 nan 8.310 nan 0.000 0.533 172 T N -1.176 113.344 114.554 -0.057 0.000 2.828 172 T HA 0.233 4.583 4.350 -0.001 0.000 0.290 172 T C 1.262 175.946 174.700 -0.027 0.000 1.019 172 T CA -0.294 61.787 62.100 -0.031 0.000 1.031 172 T CB 0.013 68.870 68.868 -0.017 0.000 1.001 172 T HN 0.591 nan 8.240 nan 0.000 0.531 173 T N 1.198 115.748 114.554 -0.006 0.000 2.833 173 T HA -0.013 4.336 4.350 -0.001 0.000 0.269 173 T C 2.212 176.917 174.700 0.008 0.000 1.054 173 T CA 1.226 63.332 62.100 0.010 0.000 1.135 173 T CB -0.636 68.244 68.868 0.020 0.000 0.869 173 T HN 0.813 nan 8.240 nan 0.000 0.466 174 A N 1.666 124.487 122.820 0.002 0.000 2.119 174 A HA 0.207 4.527 4.320 -0.001 0.000 0.216 174 A C 1.654 179.236 177.584 -0.002 0.000 1.152 174 A CA 0.443 52.482 52.037 0.003 0.000 0.708 174 A CB -0.454 18.547 19.000 0.002 0.000 0.805 174 A HN 0.551 nan 8.150 nan 0.000 0.460 175 S N -0.873 114.819 115.700 -0.012 0.000 2.587 175 S HA 0.246 4.716 4.470 -0.001 0.000 0.260 175 S C 0.546 175.138 174.600 -0.014 0.000 1.353 175 S CA 0.387 58.576 58.200 -0.019 0.000 0.995 175 S CB 0.991 64.168 63.200 -0.039 0.000 0.912 175 S HN 0.122 nan 8.310 nan 0.000 0.568 176 S N 0.528 116.219 115.700 -0.015 0.000 2.601 176 S HA 0.306 4.775 4.470 -0.001 0.000 0.244 176 S C -0.592 173.999 174.600 -0.015 0.000 1.001 176 S CA -0.508 57.687 58.200 -0.008 0.000 0.984 176 S CB -0.018 63.181 63.200 -0.002 0.000 0.842 176 S HN 0.803 nan 8.310 nan 0.000 0.474 177 T N 2.950 117.483 114.554 -0.036 0.000 2.792 177 T HA 0.327 4.677 4.350 -0.001 0.000 0.280 177 T C -0.381 174.265 174.700 -0.091 0.000 0.990 177 T CA -0.815 61.256 62.100 -0.049 0.000 0.960 177 T CB 0.848 69.683 68.868 -0.055 0.000 0.939 177 T HN 0.079 nan 8.240 nan 0.000 0.439 178 N N 2.627 121.295 118.700 -0.055 0.000 2.399 178 N HA 0.277 5.016 4.740 -0.001 0.000 0.259 178 N C -0.669 174.757 175.510 -0.139 0.000 1.160 178 N CA 0.007 53.012 53.050 -0.075 0.000 0.946 178 N CB 1.065 39.621 38.487 0.115 0.000 1.156 178 N HN 0.444 nan 8.380 nan 0.000 0.489 179 S N 2.613 118.056 115.700 -0.427 0.000 2.668 179 S HA 0.659 5.128 4.470 -0.001 0.000 0.277 179 S C -1.457 172.846 174.600 -0.495 0.000 1.170 179 S CA -0.562 57.468 58.200 -0.283 0.000 0.994 179 S CB 0.317 63.420 63.200 -0.162 0.000 1.051 179 S HN 0.321 nan 8.310 nan 0.000 0.484 180 F N 1.958 121.925 119.950 0.029 0.000 2.599 180 F HA 0.887 5.413 4.527 -0.001 0.000 0.311 180 F C 0.327 176.142 175.800 0.026 0.000 1.076 180 F CA -0.591 57.428 58.000 0.033 0.000 0.937 180 F CB 2.220 41.253 39.000 0.054 0.000 1.282 180 F HN 0.715 nan 8.300 nan 0.000 0.460 181 A N 1.151 124.101 122.820 0.217 0.000 2.583 181 A HA 0.892 5.211 4.320 -0.001 0.000 0.289 181 A C -2.228 175.430 177.584 0.123 0.000 1.151 181 A CA -0.728 51.369 52.037 0.099 0.000 0.695 181 A CB 1.768 20.774 19.000 0.011 0.000 1.290 181 A HN 0.948 nan 8.150 nan 0.000 0.419 182 Y N -1.697 118.614 120.300 0.019 0.000 2.571 182 Y HA 0.834 5.383 4.550 -0.001 0.000 0.341 182 Y C -0.498 175.450 175.900 0.081 0.000 1.076 182 Y CA -0.936 57.162 58.100 -0.004 0.000 1.029 182 Y CB 1.101 39.569 38.460 0.013 0.000 1.308 182 Y HN 0.516 nan 8.280 nan 0.000 0.461 183 S N 1.224 117.126 115.700 0.338 0.000 2.578 183 S HA 0.973 5.443 4.470 -0.001 0.000 0.301 183 S C -0.910 173.941 174.600 0.418 0.000 1.091 183 S CA -0.250 58.140 58.200 0.318 0.000 1.032 183 S CB 1.496 64.889 63.200 0.321 0.000 1.064 183 S HN 1.128 nan 8.310 nan 0.000 0.508 184 A N 0.701 123.710 122.820 0.315 0.000 2.594 184 A HA 0.838 5.157 4.320 -0.001 0.000 0.295 184 A C -0.800 176.890 177.584 0.178 0.000 1.071 184 A CA -0.780 51.421 52.037 0.272 0.000 0.685 184 A CB 0.585 19.778 19.000 0.322 0.000 1.285 184 A HN 1.532 nan 8.150 nan 0.000 0.405 185 C N -0.856 118.532 119.300 0.148 0.000 3.312 185 C HA 0.879 5.338 4.460 -0.001 0.000 0.332 185 C C -0.498 174.553 174.990 0.101 0.000 1.340 185 C CA -0.624 58.460 59.018 0.109 0.000 1.265 185 C CB 1.047 28.842 27.740 0.092 0.000 1.563 185 C HN 1.028 nan 8.230 nan 0.000 0.471 186 S N 0.631 116.378 115.700 0.078 0.000 2.454 186 S HA 0.769 5.238 4.470 -0.001 0.000 0.306 186 S C -0.520 174.130 174.600 0.083 0.000 1.100 186 S CA -0.463 57.777 58.200 0.066 0.000 1.087 186 S CB 1.482 64.702 63.200 0.034 0.000 1.019 186 S HN 0.830 nan 8.310 nan 0.000 0.480 187 V N 4.945 124.927 119.914 0.112 0.000 2.448 187 V HA 0.393 4.513 4.120 -0.001 0.000 0.295 187 V C -2.494 173.681 176.094 0.136 0.000 1.025 187 V CA -2.405 59.993 62.300 0.163 0.000 0.859 187 V CB 1.360 33.391 31.823 0.345 0.000 0.988 187 V HN 0.603 nan 8.190 nan 0.000 0.431 188 P HA 0.114 nan 4.420 nan 0.000 0.265 188 P C 1.011 178.397 177.300 0.144 0.000 1.193 188 P CA -0.032 63.127 63.100 0.099 0.000 0.765 188 P CB 0.640 32.384 31.700 0.073 0.000 0.823 189 I N 3.214 123.871 120.570 0.144 0.000 2.335 189 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 189 I C 1.337 177.550 176.117 0.162 0.000 1.129 189 I CA 1.962 63.365 61.300 0.172 0.000 1.402 189 I CB -0.797 37.325 38.000 0.204 0.000 1.069 189 I HN 0.376 nan 8.210 nan 0.000 0.424 190 E N 0.382 120.655 120.200 0.120 0.000 2.106 190 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 190 E C 1.501 178.156 176.600 0.091 0.000 0.984 190 E CA 1.260 57.716 56.400 0.094 0.000 0.806 190 E CB -0.394 29.346 29.700 0.067 0.000 0.750 190 E HN 0.460 nan 8.360 nan 0.000 0.458 191 D N -0.291 120.167 120.400 0.097 0.000 2.349 191 D HA -0.078 4.561 4.640 -0.001 0.000 0.224 191 D C -0.094 176.242 176.300 0.060 0.000 1.029 191 D CA 0.046 54.084 54.000 0.063 0.000 0.879 191 D CB -0.145 40.686 40.800 0.051 0.000 0.906 191 D HN 0.245 nan 8.370 nan 0.000 0.528 192 W N 2.439 123.702 121.300 -0.061 0.000 2.210 192 W HA 0.174 4.835 4.660 0.002 0.000 0.330 192 W C -0.737 175.688 176.519 -0.157 0.000 1.334 192 W CA 0.429 57.697 57.345 -0.129 0.000 1.227 192 W CB 0.790 30.142 29.460 -0.180 0.000 1.178 192 W HN -0.176 nan 8.180 nan 0.000 0.560 193 D N 5.531 125.083 120.400 -1.414 0.000 2.452 193 D HA 0.091 4.730 4.640 -0.001 0.000 0.226 193 D C 0.215 175.785 176.300 -1.217 0.000 1.366 193 D CA -0.580 52.844 54.000 -0.958 0.000 0.986 193 D CB 0.032 40.564 40.800 -0.447 0.000 1.420 193 D HN 0.184 nan 8.370 nan 0.000 0.583 194 F N 2.257 121.682 119.950 -0.875 0.000 2.236 194 F HA -0.129 4.396 4.527 -0.003 0.000 0.302 194 F C 2.210 177.832 175.800 -0.296 0.000 1.073 194 F CA 1.103 58.786 58.000 -0.529 0.000 1.336 194 F CB -0.342 38.434 39.000 -0.373 0.000 1.040 194 F HN 0.370 nan 8.300 nan 0.000 0.507 195 N N -0.322 118.327 118.700 -0.086 0.000 2.409 195 N HA -0.099 4.641 4.740 -0.001 0.000 0.179 195 N C 1.373 176.869 175.510 -0.022 0.000 1.032 195 N CA 0.831 53.865 53.050 -0.027 0.000 0.898 195 N CB -0.081 38.389 38.487 -0.029 0.000 0.971 195 N HN -0.013 nan 8.380 nan 0.000 0.441 196 M N 0.042 119.575 119.600 -0.112 0.000 2.568 196 M HA 0.210 4.689 4.480 -0.001 0.000 0.226 196 M C -0.490 175.805 176.300 -0.007 0.000 1.148 196 M CA 0.009 55.272 55.300 -0.062 0.000 1.007 196 M CB -0.680 31.841 32.600 -0.133 0.000 1.651 196 M HN -0.015 nan 8.290 nan 0.000 0.488 197 I N 0.651 121.245 120.570 0.039 0.000 2.603 197 I HA 0.406 4.576 4.170 -0.001 0.000 0.300 197 I C 0.038 176.257 176.117 0.169 0.000 1.017 197 I CA -0.287 61.065 61.300 0.087 0.000 1.098 197 I CB 1.866 39.886 38.000 0.033 0.000 1.279 197 I HN 0.152 nan 8.210 nan 0.000 0.437 198 K N 5.027 125.493 120.400 0.110 0.000 2.607 198 K HA 0.621 4.940 4.320 -0.001 0.000 0.287 198 K C -2.075 174.488 176.600 -0.062 0.000 0.996 198 K CA -0.914 55.400 56.287 0.045 0.000 0.876 198 K CB 1.129 33.656 32.500 0.045 0.000 1.496 198 K HN 0.407 nan 8.250 nan 0.000 0.415 199 L N 1.368 122.508 121.223 -0.138 0.000 2.307 199 L HA 0.541 4.880 4.340 -0.001 0.000 0.282 199 L C -0.134 176.641 176.870 -0.158 0.000 1.051 199 L CA -0.722 53.968 54.840 -0.250 0.000 0.804 199 L CB 1.644 43.481 42.059 -0.370 0.000 1.197 199 L HN 0.837 nan 8.230 nan 0.000 0.431 200 T N 0.946 115.413 114.554 -0.146 0.000 2.903 200 T HA 0.658 5.007 4.350 -0.001 0.000 0.299 200 T C -0.053 174.607 174.700 -0.066 0.000 1.093 200 T CA 0.067 62.102 62.100 -0.108 0.000 1.002 200 T CB 1.930 70.710 68.868 -0.147 0.000 1.127 200 T HN 0.654 nan 8.240 nan 0.000 0.488 201 A N 1.901 124.691 122.820 -0.050 0.000 2.545 201 A HA 0.407 4.727 4.320 -0.001 0.000 0.263 201 A C 1.074 178.645 177.584 -0.022 0.000 1.202 201 A CA 0.529 52.554 52.037 -0.020 0.000 0.959 201 A CB -0.087 18.908 19.000 -0.009 0.000 1.124 201 A HN 0.881 nan 8.150 nan 0.000 0.543 202 E N -1.732 118.442 120.200 -0.044 0.000 2.684 202 E HA 0.081 4.430 4.350 -0.001 0.000 0.204 202 E C -0.198 176.371 176.600 -0.052 0.000 0.900 202 E CA 0.353 56.727 56.400 -0.043 0.000 1.481 202 E CB 0.016 29.686 29.700 -0.051 0.000 1.468 202 E HN 0.113 nan 8.360 nan 0.000 0.778 203 T N 1.864 116.357 114.554 -0.102 0.000 2.814 203 T HA 0.187 4.537 4.350 -0.001 0.000 0.297 203 T C -0.038 174.662 174.700 0.000 0.000 0.956 203 T CA -0.090 61.935 62.100 -0.124 0.000 1.123 203 T CB 1.362 70.002 68.868 -0.379 0.000 0.902 203 T HN 0.107 nan 8.240 nan 0.000 0.528 204 S N 2.049 117.779 115.700 0.051 0.000 2.533 204 S HA 0.428 4.897 4.470 -0.001 0.000 0.282 204 S C 0.242 174.941 174.600 0.164 0.000 1.304 204 S CA -0.665 57.588 58.200 0.087 0.000 1.063 204 S CB -0.983 62.252 63.200 0.058 0.000 0.881 204 S HN 1.021 nan 8.310 nan 0.000 0.493 205 C N 2.342 121.721 119.300 0.131 0.000 3.231 205 C HA 0.760 5.220 4.460 -0.001 0.000 0.343 205 C C 1.387 176.416 174.990 0.065 0.000 1.349 205 C CA -0.381 58.703 59.018 0.110 0.000 1.209 205 C CB 0.695 28.546 27.740 0.185 0.000 1.475 205 C HN 0.863 nan 8.230 nan 0.000 0.460 206 A N 0.797 123.636 122.820 0.033 0.000 1.933 206 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 206 A C 2.383 179.992 177.584 0.042 0.000 1.175 206 A CA 2.759 54.812 52.037 0.028 0.000 0.628 206 A CB -1.051 17.956 19.000 0.012 0.000 0.814 206 A HN 1.550 nan 8.150 nan 0.000 0.444 207 S N -0.732 115.002 115.700 0.057 0.000 2.355 207 S HA -0.095 4.375 4.470 -0.001 0.000 0.222 207 S C 1.953 176.606 174.600 0.087 0.000 1.031 207 S CA 1.285 59.535 58.200 0.082 0.000 0.993 207 S CB -0.460 62.804 63.200 0.106 0.000 0.859 207 S HN 0.522 nan 8.310 nan 0.000 0.453 208 L N 0.805 122.078 121.223 0.084 0.000 2.012 208 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 208 L C 2.509 179.413 176.870 0.057 0.000 1.073 208 L CA 1.983 56.866 54.840 0.071 0.000 0.748 208 L CB -0.990 41.108 42.059 0.064 0.000 0.891 208 L HN 0.391 nan 8.230 nan 0.000 0.431 209 T N -0.157 114.426 114.554 0.049 0.000 2.622 209 T HA -0.215 4.135 4.350 -0.001 0.000 0.266 209 T C 1.876 176.595 174.700 0.032 0.000 1.047 209 T CA 1.497 63.619 62.100 0.036 0.000 1.159 209 T CB -0.430 68.456 68.868 0.030 0.000 0.863 209 T HN 0.557 nan 8.240 nan 0.000 0.422 210 A N 1.116 123.955 122.820 0.032 0.000 1.892 210 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 210 A C 2.271 179.872 177.584 0.029 0.000 1.188 210 A CA 2.156 54.207 52.037 0.023 0.000 0.631 210 A CB -0.750 18.260 19.000 0.017 0.000 0.822 210 A HN 0.393 nan 8.150 nan 0.000 0.447 211 M N -0.275 119.356 119.600 0.051 0.000 2.159 211 M HA -0.082 4.398 4.480 -0.001 0.000 0.263 211 M C 2.096 178.425 176.300 0.048 0.000 1.063 211 M CA 2.191 57.530 55.300 0.065 0.000 1.110 211 M CB -0.884 31.787 32.600 0.118 0.000 1.374 211 M HN 0.449 nan 8.290 nan 0.000 0.411 212 T N 0.607 115.186 114.554 0.042 0.000 2.684 212 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 212 T C 1.597 176.308 174.700 0.020 0.000 1.036 212 T CA 1.691 63.809 62.100 0.030 0.000 1.148 212 T CB -0.466 68.418 68.868 0.026 0.000 0.863 212 T HN 0.370 nan 8.240 nan 0.000 0.436 213 N N 1.087 119.797 118.700 0.017 0.000 2.223 213 N HA 0.042 4.781 4.740 -0.001 0.000 0.185 213 N C 1.773 177.287 175.510 0.007 0.000 1.016 213 N CA 0.656 53.712 53.050 0.011 0.000 0.863 213 N CB -0.458 38.035 38.487 0.009 0.000 0.983 213 N HN 0.337 nan 8.380 nan 0.000 0.429 214 L N -0.108 121.121 121.223 0.009 0.000 2.131 214 L HA -0.027 4.313 4.340 -0.001 0.000 0.206 214 L C 2.035 178.905 176.870 0.000 0.000 1.087 214 L CA 0.447 55.289 54.840 0.004 0.000 0.767 214 L CB -0.086 41.976 42.059 0.005 0.000 0.917 214 L HN -0.050 nan 8.230 nan 0.000 0.441 215 V N -0.012 119.905 119.914 0.005 0.000 2.427 215 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 215 V C 1.875 177.966 176.094 -0.004 0.000 1.051 215 V CA 1.516 63.816 62.300 -0.001 0.000 1.048 215 V CB -0.609 31.219 31.823 0.009 0.000 0.666 215 V HN 0.490 nan 8.190 nan 0.000 0.456 216 N N 0.239 118.939 118.700 0.000 0.000 2.609 216 N HA -0.077 4.663 4.740 -0.001 0.000 0.190 216 N C 1.753 177.261 175.510 -0.003 0.000 1.157 216 N CA 1.001 54.051 53.050 -0.001 0.000 0.918 216 N CB -0.124 38.364 38.487 0.003 0.000 0.978 216 N HN 0.408 nan 8.380 nan 0.000 0.448 217 S N -0.095 115.602 115.700 -0.005 0.000 2.562 217 S HA 0.141 4.611 4.470 -0.001 0.000 0.221 217 S C 0.878 175.471 174.600 -0.011 0.000 0.975 217 S CA 0.107 58.303 58.200 -0.007 0.000 0.918 217 S CB 0.350 63.546 63.200 -0.006 0.000 0.772 217 S HN 0.188 nan 8.310 nan 0.000 0.531 218 L N 0.894 122.108 121.223 -0.014 0.000 2.400 218 L HA 0.390 4.729 4.340 -0.001 0.000 0.264 218 L C 0.065 176.927 176.870 -0.014 0.000 1.061 218 L CA -0.939 53.890 54.840 -0.019 0.000 0.799 218 L CB 0.494 42.535 42.059 -0.029 0.000 1.240 218 L HN -0.127 nan 8.230 nan 0.000 0.461 219 V N 2.014 121.919 119.914 -0.015 0.000 2.585 219 V HA -0.016 4.103 4.120 -0.001 0.000 0.296 219 V C -1.320 174.768 176.094 -0.010 0.000 1.035 219 V CA -0.679 61.614 62.300 -0.011 0.000 1.084 219 V CB 0.622 32.439 31.823 -0.010 0.000 0.953 219 V HN 0.692 nan 8.190 nan 0.000 0.483 220 P HA -0.208 nan 4.420 nan 0.000 0.219 220 P C 1.595 178.891 177.300 -0.007 0.000 1.158 220 P CA 1.935 65.031 63.100 -0.006 0.000 0.895 220 P CB 0.086 31.784 31.700 -0.004 0.000 0.792 221 G N -0.795 108.001 108.800 -0.007 0.000 2.509 221 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 221 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 221 G C 1.160 176.054 174.900 -0.010 0.000 1.124 221 G CA 0.450 45.546 45.100 -0.007 0.000 0.776 221 G HN 0.354 nan 8.290 nan 0.000 0.547 222 E N -0.426 119.765 120.200 -0.014 0.000 2.481 222 E HA 0.133 4.482 4.350 -0.001 0.000 0.198 222 E C 0.613 177.198 176.600 -0.024 0.000 1.027 222 E CA -0.431 55.957 56.400 -0.021 0.000 0.900 222 E CB 0.463 30.146 29.700 -0.028 0.000 0.993 222 E HN 0.255 nan 8.360 nan 0.000 0.482 223 R N 1.753 122.243 120.500 -0.017 0.000 2.438 223 R HA 0.122 4.461 4.340 -0.001 0.000 0.287 223 R C 0.398 176.692 176.300 -0.009 0.000 1.077 223 R CA 0.106 56.198 56.100 -0.014 0.000 1.034 223 R CB 0.767 31.062 30.300 -0.008 0.000 0.993 223 R HN 0.041 nan 8.270 nan 0.000 0.459 224 T N -0.177 114.373 114.554 -0.007 0.000 2.881 224 T HA 0.233 4.582 4.350 -0.001 0.000 0.278 224 T C 0.282 174.990 174.700 0.013 0.000 0.982 224 T CA -1.004 61.098 62.100 0.004 0.000 0.989 224 T CB 1.148 70.022 68.868 0.009 0.000 1.058 224 T HN 0.536 nan 8.240 nan 0.000 0.529 225 R N 1.428 121.939 120.500 0.019 0.000 2.316 225 R HA 0.301 4.640 4.340 -0.001 0.000 0.314 225 R C -2.515 173.809 176.300 0.038 0.000 1.069 225 R CA -1.459 54.655 56.100 0.023 0.000 0.959 225 R CB -0.314 29.997 30.300 0.018 0.000 0.987 225 R HN 0.408 nan 8.270 nan 0.000 0.446 226 P HA -0.037 nan 4.420 nan 0.000 0.268 226 P C -1.213 176.128 177.300 0.069 0.000 1.204 226 P CA -0.260 62.877 63.100 0.062 0.000 0.768 226 P CB 1.223 32.952 31.700 0.049 0.000 0.842 227 V N 2.767 122.750 119.914 0.116 0.000 2.709 227 V HA 0.888 5.007 4.120 -0.001 0.000 0.308 227 V C -0.265 175.904 176.094 0.126 0.000 1.062 227 V CA -0.346 62.003 62.300 0.081 0.000 0.901 227 V CB 1.938 33.790 31.823 0.048 0.000 1.003 227 V HN 0.680 nan 8.190 nan 0.000 0.425 228 G N 4.094 112.907 108.800 0.021 0.000 2.568 228 G HA2 0.618 4.577 3.960 -0.001 0.000 0.313 228 G HA3 0.618 4.577 3.960 -0.001 0.000 0.313 228 G C -1.400 173.427 174.900 -0.123 0.000 1.227 228 G CA -0.960 44.171 45.100 0.051 0.000 0.979 228 G HN 1.061 nan 8.290 nan 0.000 0.486 229 L N 1.090 122.293 121.223 -0.033 0.000 2.261 229 L HA 0.541 4.880 4.340 -0.001 0.000 0.289 229 L C -0.973 175.932 176.870 0.058 0.000 1.059 229 L CA -1.004 53.803 54.840 -0.056 0.000 0.816 229 L CB 0.246 42.355 42.059 0.083 0.000 1.191 229 L HN 0.482 nan 8.230 nan 0.000 0.431 230 Y N 5.308 125.561 120.300 -0.079 0.000 2.331 230 Y HA 0.609 5.158 4.550 -0.003 0.000 0.338 230 Y C -1.016 174.864 175.900 -0.034 0.000 0.992 230 Y CA -0.678 57.397 58.100 -0.043 0.000 1.121 230 Y CB 1.620 40.051 38.460 -0.049 0.000 1.184 230 Y HN 0.457 nan 8.280 nan 0.000 0.469 231 V N 6.592 126.256 119.914 -0.418 0.000 2.509 231 V HA 0.321 4.440 4.120 -0.001 0.000 0.289 231 V C -1.639 174.223 176.094 -0.386 0.000 1.026 231 V CA -0.527 61.607 62.300 -0.276 0.000 0.872 231 V CB 1.464 33.232 31.823 -0.091 0.000 1.017 231 V HN 0.873 nan 8.190 nan 0.000 0.436 232 D N 6.626 126.833 120.400 -0.321 0.000 2.639 232 D HA 0.410 5.050 4.640 -0.001 0.000 0.233 232 D C -0.363 175.863 176.300 -0.123 0.000 1.161 232 D CA 0.053 53.916 54.000 -0.228 0.000 1.003 232 D CB -0.038 40.697 40.800 -0.107 0.000 1.034 232 D HN 0.634 nan 8.370 nan 0.000 0.514 233 I N 3.492 123.994 120.570 -0.114 0.000 2.439 233 I HA 0.282 4.451 4.170 -0.001 0.000 0.283 233 I C -2.001 174.085 176.117 -0.052 0.000 1.023 233 I CA -2.113 59.142 61.300 -0.075 0.000 1.100 233 I CB 2.092 40.053 38.000 -0.064 0.000 1.238 233 I HN 0.047 nan 8.210 nan 0.000 0.445 234 P HA 0.083 nan 4.420 nan 0.000 0.267 234 P C 0.850 178.141 177.300 -0.015 0.000 1.200 234 P CA 0.738 63.821 63.100 -0.028 0.000 0.772 234 P CB 0.982 32.671 31.700 -0.020 0.000 0.855 235 G N 0.976 109.769 108.800 -0.011 0.000 2.454 235 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.225 235 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.225 235 G C 0.007 174.908 174.900 0.001 0.000 1.138 235 G CA 0.064 45.163 45.100 -0.001 0.000 0.667 235 G HN 0.598 nan 8.290 nan 0.000 0.512 236 V N 3.315 123.228 119.914 -0.001 0.000 2.572 236 V HA 0.519 4.638 4.120 -0.001 0.000 0.291 236 V C 0.988 177.076 176.094 -0.010 0.000 1.039 236 V CA 0.766 63.069 62.300 0.005 0.000 1.055 236 V CB 1.061 32.892 31.823 0.012 0.000 0.969 236 V HN 0.940 nan 8.190 nan 0.000 0.482 237 T N 2.273 116.829 114.554 0.003 0.000 2.855 237 T HA 0.620 4.969 4.350 -0.001 0.000 0.281 237 T C -0.520 174.189 174.700 0.013 0.000 1.007 237 T CA -0.734 61.365 62.100 -0.002 0.000 1.009 237 T CB 1.734 70.603 68.868 0.003 0.000 0.983 237 T HN 0.615 nan 8.240 nan 0.000 0.455 238 V N 2.734 122.653 119.914 0.008 0.000 2.350 238 V HA 0.535 4.654 4.120 -0.001 0.000 0.276 238 V C -0.086 176.035 176.094 0.044 0.000 1.028 238 V CA -0.172 62.150 62.300 0.037 0.000 0.860 238 V CB 0.643 32.489 31.823 0.038 0.000 0.990 238 V HN 1.109 nan 8.190 nan 0.000 0.453 239 T N 5.670 120.261 114.554 0.062 0.000 2.897 239 T HA 0.421 4.771 4.350 -0.001 0.000 0.294 239 T C 0.122 174.844 174.700 0.037 0.000 1.004 239 T CA 0.072 62.201 62.100 0.047 0.000 1.106 239 T CB 0.954 69.859 68.868 0.060 0.000 0.949 239 T HN 0.895 nan 8.240 nan 0.000 0.520 240 T N 2.311 116.854 114.554 -0.019 0.000 2.856 240 T HA 0.529 4.878 4.350 -0.001 0.000 0.283 240 T C 0.655 175.230 174.700 -0.207 0.000 1.008 240 T CA -0.834 61.214 62.100 -0.087 0.000 0.997 240 T CB 1.465 70.318 68.868 -0.026 0.000 0.992 240 T HN 0.721 nan 8.240 nan 0.000 0.454 241 S N 1.977 117.413 115.700 -0.441 0.000 2.625 241 S HA 0.779 5.248 4.470 -0.001 0.000 0.262 241 S C 0.468 174.941 174.600 -0.211 0.000 1.223 241 S CA -0.610 57.312 58.200 -0.463 0.000 0.993 241 S CB 0.324 62.986 63.200 -0.897 0.000 1.051 241 S HN 0.942 nan 8.310 nan 0.000 0.562 242 A N 0.736 123.471 122.820 -0.140 0.000 2.248 242 A HA 0.709 5.029 4.320 -0.001 0.000 0.316 242 A C 0.552 178.115 177.584 -0.036 0.000 1.101 242 A CA -0.215 51.784 52.037 -0.063 0.000 0.875 242 A CB 0.235 19.217 19.000 -0.029 0.000 1.207 242 A HN 1.473 nan 8.150 nan 0.000 0.504 243 S N -0.573 115.124 115.700 -0.004 0.000 2.585 243 S HA 0.355 4.825 4.470 -0.001 0.000 0.273 243 S C 0.579 175.215 174.600 0.059 0.000 1.339 243 S CA 0.491 58.707 58.200 0.027 0.000 1.028 243 S CB 1.347 64.555 63.200 0.014 0.000 0.906 243 S HN 0.981 nan 8.310 nan 0.000 0.528 244 S N 1.653 117.421 115.700 0.113 0.000 2.930 244 S HA 0.423 4.892 4.470 -0.001 0.000 0.253 244 S C 1.062 175.768 174.600 0.177 0.000 1.083 244 S CA 0.548 58.837 58.200 0.149 0.000 0.836 244 S CB -0.668 62.651 63.200 0.198 0.000 0.814 244 S HN 2.208 nan 8.310 nan 0.000 0.467 245 G N 1.448 110.398 108.800 0.250 0.000 2.367 245 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.295 245 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.295 245 G C -0.110 175.005 174.900 0.357 0.000 1.019 245 G CA 0.872 46.135 45.100 0.272 0.000 1.224 245 G HN 1.454 nan 8.290 nan 0.000 0.510 246 S N -1.015 115.037 115.700 0.586 0.000 2.995 246 S HA 0.097 4.566 4.470 -0.001 0.000 0.270 246 S C -0.148 174.283 174.600 -0.281 0.000 0.575 246 S CA -0.369 57.888 58.200 0.094 0.000 0.637 246 S CB -0.477 62.762 63.200 0.065 0.000 0.828 246 S HN 1.309 nan 8.310 nan 0.000 0.637 247 L N 6.006 126.755 121.223 -0.790 0.000 2.601 247 L HA 0.155 4.495 4.340 -0.001 0.000 0.277 247 L C -1.147 175.543 176.870 -0.300 0.000 1.219 247 L CA -1.071 53.291 54.840 -0.795 0.000 0.915 247 L CB 0.469 42.155 42.059 -0.622 0.000 1.160 247 L HN 0.600 nan 8.230 nan 0.000 0.494 248 P HA -0.080 nan 4.420 nan 0.000 0.223 248 P C -0.359 176.841 177.300 -0.168 0.000 1.144 248 P CA 1.079 64.138 63.100 -0.069 0.000 0.783 248 P CB 0.233 31.961 31.700 0.046 0.000 0.771 249 L N -2.057 119.053 121.223 -0.188 0.000 2.565 249 L HA 0.239 4.578 4.340 -0.001 0.000 0.261 249 L C 0.046 176.816 176.870 -0.167 0.000 0.932 249 L CA -0.022 54.691 54.840 -0.212 0.000 0.878 249 L CB 2.062 43.942 42.059 -0.297 0.000 1.333 249 L HN -0.350 nan 8.230 nan 0.000 0.409 250 T N 1.065 115.515 114.554 -0.174 0.000 2.964 250 T HA 0.175 4.525 4.350 -0.001 0.000 0.250 250 T C 0.200 174.691 174.700 -0.349 0.000 0.982 250 T CA 0.809 62.792 62.100 -0.196 0.000 0.959 250 T CB 0.387 69.142 68.868 -0.188 0.000 1.141 250 T HN 0.731 nan 8.240 nan 0.000 0.494 251 T N 0.150 114.507 114.554 -0.329 0.000 2.718 251 T HA 0.645 4.995 4.350 -0.001 0.000 0.306 251 T C -2.194 172.341 174.700 -0.274 0.000 1.485 251 T CA -0.579 61.271 62.100 -0.416 0.000 0.997 251 T CB 0.978 69.659 68.868 -0.311 0.000 1.504 251 T HN 0.053 nan 8.240 nan 0.000 0.497 252 I N 2.601 123.034 120.570 -0.227 0.000 2.499 252 I HA 0.404 4.573 4.170 -0.001 0.000 0.288 252 I C -2.391 173.658 176.117 -0.113 0.000 1.048 252 I CA -2.457 58.754 61.300 -0.147 0.000 1.062 252 I CB 2.565 40.511 38.000 -0.090 0.000 1.238 252 I HN 0.473 nan 8.210 nan 0.000 0.426 253 P HA 0.048 nan 4.420 nan 0.000 0.264 253 P C 0.547 177.806 177.300 -0.069 0.000 1.193 253 P CA 0.017 63.074 63.100 -0.072 0.000 0.763 253 P CB 0.953 32.625 31.700 -0.047 0.000 0.810 254 A N 3.625 126.409 122.820 -0.060 0.000 1.986 254 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 254 A C 1.973 179.527 177.584 -0.050 0.000 1.171 254 A CA 1.677 53.684 52.037 -0.050 0.000 0.640 254 A CB -1.162 17.813 19.000 -0.041 0.000 0.811 254 A HN 0.459 nan 8.150 nan 0.000 0.451 255 V N 0.341 120.221 119.914 -0.056 0.000 3.461 255 V HA -0.019 4.100 4.120 -0.001 0.000 0.267 255 V C 0.788 176.797 176.094 -0.141 0.000 1.186 255 V CA 1.044 63.306 62.300 -0.063 0.000 1.154 255 V CB -0.807 30.997 31.823 -0.033 0.000 0.802 255 V HN 0.510 nan 8.190 nan 0.000 0.474 256 T N 3.647 118.094 114.554 -0.179 0.000 2.908 256 T HA 0.079 4.429 4.350 -0.001 0.000 0.301 256 T C -2.386 172.137 174.700 -0.295 0.000 1.019 256 T CA -0.324 61.573 62.100 -0.338 0.000 1.152 256 T CB 0.781 69.532 68.868 -0.194 0.000 0.966 256 T HN 0.242 nan 8.240 nan 0.000 0.540 257 P HA 0.234 nan 4.420 nan 0.000 0.269 257 P C -0.812 176.413 177.300 -0.126 0.000 1.263 257 P CA -0.438 62.482 63.100 -0.300 0.000 0.813 257 P CB 0.266 31.663 31.700 -0.504 0.000 0.868 258 L N 4.911 126.145 121.223 0.019 0.000 2.329 258 L HA 0.419 4.758 4.340 -0.001 0.000 0.279 258 L C 0.484 177.465 176.870 0.185 0.000 1.014 258 L CA -0.118 54.781 54.840 0.098 0.000 0.814 258 L CB 1.246 43.361 42.059 0.093 0.000 1.257 258 L HN 0.294 nan 8.230 nan 0.000 0.424 259 I N 3.286 124.000 120.570 0.240 0.000 3.136 259 I HA 0.248 4.418 4.170 -0.001 0.000 0.262 259 I C -0.541 175.874 176.117 0.497 0.000 1.132 259 I CA 0.194 61.697 61.300 0.339 0.000 1.450 259 I CB 0.455 38.643 38.000 0.314 0.000 1.315 259 I HN 0.459 nan 8.210 nan 0.000 0.460 260 F N 0.519 120.660 119.950 0.318 0.000 2.588 260 F HA 0.558 5.085 4.527 0.001 0.000 0.318 260 F C -0.652 175.313 175.800 0.275 0.000 1.155 260 F CA -0.537 57.675 58.000 0.352 0.000 0.967 260 F CB 1.773 41.064 39.000 0.486 0.000 1.236 260 F HN -0.283 nan 8.300 nan 0.000 0.455 261 S N 4.961 120.434 115.700 -0.378 0.000 2.677 261 S HA 0.906 5.375 4.470 -0.001 0.000 0.283 261 S C -1.574 172.723 174.600 -0.506 0.000 1.159 261 S CA -0.028 58.040 58.200 -0.221 0.000 1.001 261 S CB 1.170 64.511 63.200 0.235 0.000 1.032 261 S HN 1.271 nan 8.310 nan 0.000 0.487 262 A N 3.901 126.375 122.820 -0.576 0.000 2.459 262 A HA 0.744 5.064 4.320 -0.001 0.000 0.296 262 A C -1.859 175.561 177.584 -0.273 0.000 1.039 262 A CA -0.523 51.306 52.037 -0.348 0.000 0.698 262 A CB 1.224 20.053 19.000 -0.286 0.000 1.261 262 A HN 1.201 nan 8.150 nan 0.000 0.405 263 Y N 1.527 121.673 120.300 -0.257 0.000 2.401 263 Y HA 0.569 5.119 4.550 -0.001 0.000 0.330 263 Y C -0.261 175.601 175.900 -0.064 0.000 1.071 263 Y CA -0.185 57.782 58.100 -0.222 0.000 1.049 263 Y CB 1.895 40.105 38.460 -0.418 0.000 1.239 263 Y HN 0.706 nan 8.280 nan 0.000 0.437 264 T N 5.178 119.401 114.554 -0.551 0.000 2.922 264 T HA 0.282 4.632 4.350 -0.001 0.000 0.285 264 T C 0.848 175.200 174.700 -0.580 0.000 1.005 264 T CA -0.932 60.942 62.100 -0.377 0.000 1.061 264 T CB 1.649 70.374 68.868 -0.238 0.000 1.007 264 T HN 0.680 nan 8.240 nan 0.000 0.502 265 K N 0.348 120.672 120.400 -0.127 0.000 2.366 265 K HA 0.026 4.346 4.320 -0.001 0.000 0.198 265 K C 0.512 177.104 176.600 -0.013 0.000 1.044 265 K CA 0.880 57.184 56.287 0.028 0.000 0.973 265 K CB 0.219 32.801 32.500 0.136 0.000 0.767 265 K HN 0.538 nan 8.250 nan 0.000 0.475 266 Q N 0.786 120.549 119.800 -0.062 0.000 2.339 266 Q HA 0.097 4.437 4.340 -0.001 0.000 0.268 266 Q C 0.446 176.420 176.000 -0.043 0.000 1.027 266 Q CA -0.238 55.551 55.803 -0.024 0.000 0.759 266 Q CB 2.265 31.003 28.738 0.000 0.000 1.244 266 Q HN -0.081 nan 8.270 nan 0.000 0.464 267 V N 3.280 123.182 119.914 -0.021 0.000 2.568 267 V HA -0.289 3.830 4.120 -0.001 0.000 0.253 267 V C 1.109 177.209 176.094 0.010 0.000 1.072 267 V CA 2.215 64.513 62.300 -0.004 0.000 1.084 267 V CB 0.097 31.932 31.823 0.021 0.000 0.676 267 V HN 0.758 nan 8.190 nan 0.000 0.469 268 E N 0.317 120.521 120.200 0.006 0.000 2.396 268 E HA -0.148 4.201 4.350 -0.001 0.000 0.200 268 E C 1.809 178.415 176.600 0.010 0.000 1.023 268 E CA 1.321 57.727 56.400 0.010 0.000 0.857 268 E CB -0.079 29.625 29.700 0.008 0.000 0.775 268 E HN 0.758 nan 8.360 nan 0.000 0.525 269 E N -0.356 119.846 120.200 0.003 0.000 2.538 269 E HA 0.053 4.403 4.350 -0.001 0.000 0.207 269 E C 1.368 177.972 176.600 0.007 0.000 1.002 269 E CA -0.054 56.348 56.400 0.004 0.000 0.952 269 E CB 0.661 30.360 29.700 -0.001 0.000 1.031 269 E HN 0.062 nan 8.360 nan 0.000 0.476 270 V N 1.410 121.334 119.914 0.017 0.000 2.613 270 V HA -0.275 3.844 4.120 -0.001 0.000 0.259 270 V C 1.946 178.064 176.094 0.041 0.000 1.099 270 V CA 2.463 64.791 62.300 0.046 0.000 1.115 270 V CB -0.585 31.307 31.823 0.115 0.000 0.686 270 V HN 0.429 nan 8.190 nan 0.000 0.481 271 G N -0.271 108.546 108.800 0.028 0.000 2.440 271 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 271 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 271 G C 1.695 176.615 174.900 0.034 0.000 1.154 271 G CA 1.498 46.611 45.100 0.022 0.000 0.767 271 G HN 0.864 nan 8.290 nan 0.000 0.552 272 V N -0.866 119.069 119.914 0.035 0.000 2.594 272 V HA -0.048 4.072 4.120 -0.001 0.000 0.253 272 V C 2.554 178.691 176.094 0.072 0.000 1.069 272 V CA 1.471 63.799 62.300 0.047 0.000 1.082 272 V CB -0.454 31.391 31.823 0.037 0.000 0.680 272 V HN 0.375 nan 8.190 nan 0.000 0.469 273 I N 1.088 121.700 120.570 0.071 0.000 2.252 273 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 273 I C 2.597 178.818 176.117 0.172 0.000 1.102 273 I CA 2.097 63.471 61.300 0.123 0.000 1.385 273 I CB -0.482 37.571 38.000 0.089 0.000 1.064 273 I HN 0.429 nan 8.210 nan 0.000 0.414 274 N N 0.442 119.202 118.700 0.101 0.000 2.084 274 N HA -0.178 4.562 4.740 -0.001 0.000 0.190 274 N C 1.711 177.306 175.510 0.141 0.000 1.030 274 N CA 2.167 55.277 53.050 0.101 0.000 0.849 274 N CB -0.136 38.367 38.487 0.027 0.000 1.012 274 N HN 0.190 nan 8.380 nan 0.000 0.423 275 T N 1.000 115.616 114.554 0.104 0.000 2.652 275 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 275 T C 1.838 176.620 174.700 0.137 0.000 1.039 275 T CA 1.326 63.482 62.100 0.094 0.000 1.153 275 T CB -0.622 68.287 68.868 0.069 0.000 0.863 275 T HN 0.222 nan 8.240 nan 0.000 0.428 276 L N 0.366 121.697 121.223 0.179 0.000 1.990 276 L HA -0.141 4.198 4.340 -0.001 0.000 0.213 276 L C 2.238 179.310 176.870 0.336 0.000 1.072 276 L CA 1.849 56.841 54.840 0.253 0.000 0.755 276 L CB -1.006 41.209 42.059 0.260 0.000 0.889 276 L HN 0.326 nan 8.230 nan 0.000 0.432 277 Y N 0.270 120.673 120.300 0.172 0.000 2.181 277 Y HA -0.213 4.337 4.550 -0.001 0.000 0.288 277 Y C 2.379 178.295 175.900 0.026 0.000 1.146 277 Y CA 1.905 59.947 58.100 -0.097 0.000 1.164 277 Y CB -0.724 37.547 38.460 -0.315 0.000 0.982 277 Y HN 0.286 nan 8.280 nan 0.000 0.515 278 A N -0.242 122.592 122.820 0.023 0.000 1.940 278 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 278 A C 2.015 179.525 177.584 -0.124 0.000 1.176 278 A CA 1.819 53.818 52.037 -0.063 0.000 0.631 278 A CB -0.942 18.072 19.000 0.024 0.000 0.814 278 A HN 0.461 nan 8.150 nan 0.000 0.446 279 L N -0.256 120.939 121.223 -0.046 0.000 2.313 279 L HA 0.049 4.389 4.340 -0.001 0.000 0.214 279 L C 2.385 179.092 176.870 -0.273 0.000 1.119 279 L CA 1.714 56.497 54.840 -0.094 0.000 0.809 279 L CB -0.772 41.364 42.059 0.128 0.000 0.933 279 L HN 0.306 nan 8.230 nan 0.000 0.449 280 S N -1.632 113.949 115.700 -0.198 0.000 2.489 280 S HA 0.028 4.498 4.470 -0.001 0.000 0.228 280 S C -0.290 173.711 174.600 -0.998 0.000 0.995 280 S CA 0.411 58.309 58.200 -0.504 0.000 0.934 280 S CB -0.168 62.807 63.200 -0.374 0.000 0.771 280 S HN 0.288 nan 8.310 nan 0.000 0.522 281 Y N -0.146 119.943 120.300 -0.350 0.000 2.457 281 Y HA 0.533 5.082 4.550 -0.002 0.000 0.343 281 Y C -0.547 175.212 175.900 -0.235 0.000 0.994 281 Y CA -1.268 56.624 58.100 -0.346 0.000 1.031 281 Y CB 0.786 38.885 38.460 -0.603 0.000 1.246 281 Y HN -0.144 nan 8.280 nan 0.000 0.449 282 L N 5.416 126.637 121.223 -0.003 0.000 2.395 282 L HA 0.503 4.842 4.340 -0.001 0.000 0.269 282 L C -1.652 175.224 176.870 0.010 0.000 1.133 282 L CA -1.254 53.567 54.840 -0.030 0.000 0.812 282 L CB -0.152 41.903 42.059 -0.007 0.000 1.125 282 L HN 0.556 nan 8.230 nan 0.000 0.452 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 283 P CB 0.000 31.685 31.700 -0.025 0.000 0.726