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 1rqc_1_F DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH SE 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.583 176.600 -0.028 0.000 0.988 66 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 66 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 67 I N 5.482 126.035 120.570 -0.027 0.000 2.452 67 I HA 0.271 4.441 4.170 0.000 0.000 0.287 67 I C 0.087 176.182 176.117 -0.037 0.000 1.079 67 I CA -0.380 60.896 61.300 -0.039 0.000 1.387 67 I CB 0.603 38.583 38.000 -0.033 0.000 1.404 67 I HN 0.465 nan 8.210 nan 0.000 0.522 68 V N 5.888 125.771 119.914 -0.051 0.000 2.644 68 V HA 0.560 4.680 4.120 0.000 0.000 0.295 68 V C -0.391 175.663 176.094 -0.067 0.000 1.053 68 V CA -0.488 61.785 62.300 -0.047 0.000 0.987 68 V CB 1.402 33.196 31.823 -0.049 0.000 1.006 68 V HN 0.729 nan 8.190 nan 0.000 0.472 69 K N 3.231 123.588 120.400 -0.072 0.000 2.281 69 K HA 0.417 4.737 4.320 0.000 0.000 0.242 69 K C -1.215 175.253 176.600 -0.220 0.000 0.971 69 K CA -0.818 55.392 56.287 -0.129 0.000 0.834 69 K CB 2.095 34.548 32.500 -0.077 0.000 1.181 69 K HN 0.824 nan 8.250 nan 0.000 0.435 70 Y N 3.479 123.465 120.300 -0.525 0.000 2.712 70 Y HA 0.038 4.588 4.550 0.000 0.000 0.333 70 Y C -2.022 173.629 175.900 -0.416 0.000 1.225 70 Y CA -1.061 56.700 58.100 -0.565 0.000 1.499 70 Y CB 0.643 38.472 38.460 -1.052 0.000 1.288 70 Y HN 0.346 nan 8.280 nan 0.000 0.575 71 P HA 0.094 nan 4.420 nan 0.000 0.223 71 P C -1.085 175.702 177.300 -0.856 0.000 1.878 71 P CA -0.340 62.154 63.100 -1.011 0.000 1.038 71 P CB 0.151 31.142 31.700 -1.183 0.000 1.774 72 D N 2.864 122.826 120.400 -0.729 0.000 2.487 72 D HA -0.022 4.618 4.640 0.000 0.000 0.243 72 D C -1.155 175.005 176.300 -0.233 0.000 1.154 72 D CA -1.053 52.678 54.000 -0.448 0.000 0.876 72 D CB 1.110 41.813 40.800 -0.162 0.000 1.161 72 D HN 0.164 nan 8.370 nan 0.000 0.478 73 P HA -0.025 nan 4.420 nan 0.000 0.249 73 P C 1.554 178.834 177.300 -0.033 0.000 1.241 73 P CA -0.013 63.044 63.100 -0.073 0.000 0.781 73 P CB 0.216 31.892 31.700 -0.040 0.000 1.088 74 I N -0.179 120.371 120.570 -0.033 0.000 2.286 74 I HA -0.208 3.962 4.170 0.000 0.000 0.248 74 I C 1.745 177.855 176.117 -0.013 0.000 1.115 74 I CA 1.285 62.573 61.300 -0.021 0.000 1.392 74 I CB -0.487 37.498 38.000 -0.024 0.000 1.065 74 I HN -0.183 nan 8.210 nan 0.000 0.418 75 L N 0.432 121.650 121.223 -0.008 0.000 2.456 75 L HA -0.043 4.297 4.340 0.000 0.000 0.224 75 L C 2.016 178.919 176.870 0.056 0.000 1.148 75 L CA 1.356 56.219 54.840 0.039 0.000 0.825 75 L CB -1.056 41.043 42.059 0.066 0.000 0.937 75 L HN 0.229 nan 8.230 nan 0.000 0.450 76 R N -1.253 119.262 120.500 0.025 0.000 2.365 76 R HA 0.213 4.553 4.340 0.000 0.000 0.223 76 R C 0.720 177.022 176.300 0.002 0.000 0.899 76 R CA -0.045 56.068 56.100 0.021 0.000 1.059 76 R CB 0.158 30.470 30.300 0.020 0.000 1.086 76 R HN 0.270 nan 8.270 nan 0.000 0.522 77 R N 0.770 121.267 120.500 -0.004 0.000 2.726 77 R HA 0.181 4.521 4.340 0.000 0.000 0.272 77 R C 0.366 176.653 176.300 -0.021 0.000 1.097 77 R CA -0.180 55.913 56.100 -0.011 0.000 1.198 77 R CB 0.648 30.941 30.300 -0.012 0.000 1.114 77 R HN -0.136 nan 8.270 nan 0.000 0.550 78 R N 0.592 121.077 120.500 -0.025 0.000 2.265 78 R HA 0.190 4.530 4.340 0.000 0.000 0.319 78 R C -0.928 175.351 176.300 -0.035 0.000 1.006 78 R CA -0.258 55.820 56.100 -0.038 0.000 0.880 78 R CB 0.906 31.186 30.300 -0.034 0.000 1.077 78 R HN 0.627 nan 8.270 nan 0.000 0.454 79 S N 3.043 118.716 115.700 -0.045 0.000 2.601 79 S HA 0.205 4.675 4.470 0.000 0.000 0.271 79 S C -0.467 174.115 174.600 -0.029 0.000 1.305 79 S CA -0.852 57.325 58.200 -0.038 0.000 1.022 79 S CB 1.449 64.623 63.200 -0.044 0.000 0.940 79 S HN 0.607 nan 8.310 nan 0.000 0.525 80 E N 0.688 120.873 120.200 -0.024 0.000 2.222 80 E HA 0.331 4.681 4.350 0.000 0.000 0.267 80 E C -0.915 175.677 176.600 -0.014 0.000 0.963 80 E CA -0.911 55.480 56.400 -0.015 0.000 0.837 80 E CB 0.801 30.491 29.700 -0.018 0.000 1.183 80 E HN 0.506 nan 8.360 nan 0.000 0.403 81 E N 0.741 120.942 120.200 0.001 0.000 2.414 81 E HA 0.032 4.382 4.350 0.000 0.000 0.263 81 E C -0.664 175.905 176.600 -0.052 0.000 1.000 81 E CA -0.036 56.366 56.400 0.003 0.000 0.914 81 E CB 0.498 30.210 29.700 0.020 0.000 0.948 81 E HN 0.129 nan 8.360 nan 0.000 0.444 82 V N 3.377 123.230 119.914 -0.102 0.000 2.788 82 V HA -0.054 4.066 4.120 0.000 0.000 0.307 82 V C 1.369 177.324 176.094 -0.232 0.000 1.069 82 V CA 1.298 63.451 62.300 -0.245 0.000 1.173 82 V CB 0.903 32.453 31.823 -0.455 0.000 0.925 82 V HN 1.030 nan 8.190 nan 0.000 0.492 83 T N -0.184 114.245 114.554 -0.209 0.000 2.955 83 T HA 0.163 4.513 4.350 0.000 0.000 0.251 83 T C 0.532 175.191 174.700 -0.069 0.000 1.002 83 T CA -0.255 61.798 62.100 -0.078 0.000 0.970 83 T CB 0.176 69.024 68.868 -0.032 0.000 1.091 83 T HN 0.523 nan 8.240 nan 0.000 0.495 84 N N 1.708 120.285 118.700 -0.205 0.000 2.469 84 N HA 0.372 5.112 4.740 0.000 0.000 0.253 84 N C -1.700 173.660 175.510 -0.250 0.000 0.970 84 N CA -0.362 52.619 53.050 -0.116 0.000 0.940 84 N CB 1.016 39.459 38.487 -0.074 0.000 1.128 84 N HN 0.210 nan 8.380 nan 0.000 0.503 85 F N 2.236 122.150 119.950 -0.059 0.000 2.395 85 F HA 0.206 4.733 4.527 0.000 0.000 0.347 85 F C 0.763 176.543 175.800 -0.033 0.000 1.157 85 F CA -0.880 57.090 58.000 -0.050 0.000 1.272 85 F CB 0.113 39.065 39.000 -0.080 0.000 1.607 85 F HN 0.352 nan 8.300 nan 0.000 0.571 86 D N -1.149 119.293 120.400 0.070 0.000 2.758 86 D HA 0.212 4.852 4.640 0.000 0.000 0.262 86 D C 0.228 176.549 176.300 0.036 0.000 1.113 86 D CA -0.643 53.387 54.000 0.050 0.000 1.114 86 D CB 0.295 41.108 40.800 0.022 0.000 1.363 86 D HN 0.107 nan 8.370 nan 0.000 0.617 87 D N -0.923 119.494 120.400 0.028 0.000 2.178 87 D HA -0.093 4.547 4.640 0.000 0.000 0.202 87 D C 1.563 177.872 176.300 0.015 0.000 0.974 87 D CA 1.320 55.336 54.000 0.026 0.000 0.841 87 D CB -0.292 40.522 40.800 0.023 0.000 0.953 87 D HN 0.532 nan 8.370 nan 0.000 0.478 88 N N 0.860 119.562 118.700 0.003 0.000 2.069 88 N HA -0.196 4.545 4.740 0.000 0.000 0.191 88 N C 1.719 177.221 175.510 -0.013 0.000 1.031 88 N CA 0.952 53.997 53.050 -0.008 0.000 0.852 88 N CB -0.407 38.068 38.487 -0.020 0.000 1.018 88 N HN 0.157 nan 8.380 nan 0.000 0.423 89 L N 0.338 121.546 121.223 -0.026 0.000 1.971 89 L HA -0.229 4.112 4.340 0.000 0.000 0.215 89 L C 2.245 179.119 176.870 0.006 0.000 1.072 89 L CA 1.849 56.668 54.840 -0.035 0.000 0.758 89 L CB -0.451 41.567 42.059 -0.068 0.000 0.889 89 L HN 0.358 nan 8.230 nan 0.000 0.433 90 K N -0.667 119.751 120.400 0.030 0.000 2.127 90 K HA -0.258 4.062 4.320 0.000 0.000 0.208 90 K C 2.101 178.734 176.600 0.054 0.000 1.047 90 K CA 1.670 57.989 56.287 0.053 0.000 0.927 90 K CB -0.196 32.337 32.500 0.055 0.000 0.716 90 K HN 0.301 nan 8.250 nan 0.000 0.450 91 R N 0.379 120.901 120.500 0.036 0.000 2.073 91 R HA -0.057 4.283 4.340 0.000 0.000 0.229 91 R C 2.302 178.622 176.300 0.033 0.000 1.120 91 R CA 0.883 57.005 56.100 0.036 0.000 0.967 91 R CB -0.305 30.009 30.300 0.023 0.000 0.862 91 R HN -0.030 nan 8.270 nan 0.000 0.436 92 V N 0.168 120.090 119.914 0.013 0.000 2.332 92 V HA -0.228 3.892 4.120 0.000 0.000 0.248 92 V C 2.130 178.226 176.094 0.004 0.000 1.055 92 V CA 1.664 63.963 62.300 -0.002 0.000 1.038 92 V CB -0.300 31.508 31.823 -0.026 0.000 0.651 92 V HN 0.154 nan 8.190 nan 0.000 0.450 93 V N -0.608 119.322 119.914 0.026 0.000 2.548 93 V HA -0.153 3.967 4.120 0.000 0.000 0.249 93 V C 2.589 178.780 176.094 0.161 0.000 1.055 93 V CA 1.623 63.951 62.300 0.046 0.000 1.065 93 V CB -0.659 31.215 31.823 0.085 0.000 0.681 93 V HN 0.386 nan 8.190 nan 0.000 0.462 94 R N 0.673 121.272 120.500 0.166 0.000 2.075 94 R HA -0.005 4.335 4.340 0.000 0.000 0.232 94 R C 1.387 177.801 176.300 0.190 0.000 1.126 94 R CA 1.019 57.248 56.100 0.215 0.000 0.963 94 R CB -0.353 30.024 30.300 0.128 0.000 0.858 94 R HN 0.429 nan 8.270 nan 0.000 0.435 98 D N 1.522 122.081 120.400 0.266 0.000 2.084 98 D HA -0.060 4.580 4.640 0.000 0.000 0.194 98 D C 1.454 177.850 176.300 0.161 0.000 0.990 98 D CA 1.268 55.417 54.000 0.249 0.000 0.826 98 D CB -0.042 40.855 40.800 0.162 0.000 0.971 98 D HN 0.031 nan 8.370 nan 0.000 0.453 102 E N 0.608 120.952 120.200 0.240 0.000 2.153 102 E HA -0.098 4.252 4.350 0.000 0.000 0.194 102 E C 0.842 177.509 176.600 0.111 0.000 0.988 102 E CA 1.532 58.022 56.400 0.150 0.000 0.811 102 E CB 0.030 29.796 29.700 0.110 0.000 0.746 102 E HN 0.267 nan 8.360 nan 0.000 0.466 103 S N 0.816 116.567 115.700 0.086 0.000 2.660 103 S HA 0.053 4.523 4.470 0.000 0.000 0.227 103 S C -0.543 174.096 174.600 0.065 0.000 0.948 103 S CA -0.096 58.136 58.200 0.053 0.000 0.948 103 S CB 0.079 63.285 63.200 0.011 0.000 0.779 103 S HN 0.244 nan 8.310 nan 0.000 0.487 104 K N 0.786 121.268 120.400 0.137 0.000 3.730 104 K HA -0.164 4.156 4.320 0.000 0.000 0.276 104 K C 0.200 176.816 176.600 0.025 0.000 0.904 104 K CA 0.548 56.973 56.287 0.231 0.000 0.741 104 K CB -2.444 30.202 32.500 0.243 0.000 1.542 104 K HN 0.429 nan 8.250 nan 0.000 0.446 105 G N 0.372 109.048 108.800 -0.207 0.000 2.519 105 G HA2 0.613 4.573 3.960 0.000 0.000 0.307 105 G HA3 0.613 4.573 3.960 0.000 0.000 0.307 105 G C 0.414 174.819 174.900 -0.824 0.000 1.266 105 G CA -0.805 44.001 45.100 -0.489 0.000 0.970 105 G HN 0.331 nan 8.290 nan 0.000 0.481 106 I N 0.052 120.132 120.570 -0.817 0.000 3.645 106 I HA 0.423 4.593 4.170 0.000 0.000 0.300 106 I C 0.707 176.723 176.117 -0.168 0.000 1.260 106 I CA 0.305 61.259 61.300 -0.577 0.000 1.365 106 I CB 0.336 38.058 38.000 -0.463 0.000 1.077 106 I HN 0.515 nan 8.210 nan 0.000 0.439 107 G N 0.968 109.646 108.800 -0.203 0.000 2.672 107 G HA2 0.627 4.587 3.960 0.000 0.000 0.292 107 G HA3 0.627 4.587 3.960 0.000 0.000 0.292 107 G C -2.076 172.752 174.900 -0.119 0.000 1.375 107 G CA -0.437 44.623 45.100 -0.067 0.000 0.890 107 G HN 0.074 nan 8.290 nan 0.000 0.476 108 L N 0.010 121.189 121.223 -0.073 0.000 2.710 108 L HA 0.762 5.102 4.340 0.000 0.000 0.260 108 L C -0.367 176.442 176.870 -0.102 0.000 0.993 108 L CA -0.377 54.384 54.840 -0.132 0.000 0.877 108 L CB 2.275 44.214 42.059 -0.201 0.000 1.461 108 L HN 1.014 nan 8.230 nan 0.000 0.413 109 S N 0.856 116.468 115.700 -0.148 0.000 2.595 109 S HA 0.809 5.279 4.470 0.000 0.000 0.281 109 S C 0.580 175.098 174.600 -0.138 0.000 1.117 109 S CA -0.202 57.930 58.200 -0.114 0.000 0.873 109 S CB 1.538 64.694 63.200 -0.073 0.000 1.108 109 S HN 1.017 nan 8.310 nan 0.000 0.477 110 A N 1.042 123.805 122.820 -0.096 0.000 1.908 110 A HA 0.110 4.430 4.320 0.000 0.000 0.218 110 A C -0.670 176.858 177.584 -0.094 0.000 1.181 110 A CA 1.749 53.732 52.037 -0.089 0.000 0.627 110 A CB -2.140 16.821 19.000 -0.065 0.000 0.818 110 A HN 0.691 nan 8.150 nan 0.000 0.445 111 P HA -0.183 nan 4.420 nan 0.000 0.216 111 P C 1.235 178.465 177.300 -0.117 0.000 1.150 111 P CA 1.362 64.409 63.100 -0.087 0.000 0.837 111 P CB -0.183 31.477 31.700 -0.067 0.000 0.786 112 Q N -0.588 119.099 119.800 -0.189 0.000 2.368 112 Q HA -0.075 4.265 4.340 0.000 0.000 0.210 112 Q C 1.134 177.059 176.000 -0.124 0.000 0.982 112 Q CA 1.210 56.896 55.803 -0.194 0.000 0.884 112 Q CB -0.382 28.187 28.738 -0.282 0.000 0.933 112 Q HN 0.284 nan 8.270 nan 0.000 0.460 113 V N -2.696 117.156 119.914 -0.103 0.000 3.006 113 V HA 0.245 4.365 4.120 0.000 0.000 0.357 113 V C 0.268 176.327 176.094 -0.059 0.000 1.377 113 V CA -0.207 62.048 62.300 -0.074 0.000 1.198 113 V CB -0.363 31.418 31.823 -0.071 0.000 1.216 113 V HN 0.462 nan 8.190 nan 0.000 0.520 114 N N 0.482 119.146 118.700 -0.060 0.000 2.776 114 N HA -0.176 4.564 4.740 0.000 0.000 0.249 114 N C -0.530 174.955 175.510 -0.042 0.000 1.111 114 N CA 0.676 53.700 53.050 -0.045 0.000 0.711 114 N CB -0.612 37.855 38.487 -0.034 0.000 1.065 114 N HN 0.709 nan 8.380 nan 0.000 0.556 115 I N 1.126 121.666 120.570 -0.050 0.000 2.410 115 I HA 0.072 4.242 4.170 0.000 0.000 0.286 115 I C 0.477 176.565 176.117 -0.047 0.000 1.009 115 I CA -0.335 60.937 61.300 -0.047 0.000 1.111 115 I CB 1.725 39.695 38.000 -0.050 0.000 1.262 115 I HN 0.006 nan 8.210 nan 0.000 0.443 116 S N 7.146 122.822 115.700 -0.040 0.000 4.183 116 S HA 0.275 4.745 4.470 0.000 0.000 0.195 116 S C -0.181 174.395 174.600 -0.040 0.000 1.421 116 S CA -0.292 57.885 58.200 -0.038 0.000 0.920 116 S CB -0.752 62.430 63.200 -0.030 0.000 1.525 116 S HN 0.381 nan 8.310 nan 0.000 0.447 117 K N 1.596 121.970 120.400 -0.044 0.000 2.435 117 K HA 0.356 4.676 4.320 0.000 0.000 0.251 117 K C -0.482 176.100 176.600 -0.030 0.000 0.954 117 K CA -0.943 55.319 56.287 -0.042 0.000 0.820 117 K CB 1.351 33.817 32.500 -0.057 0.000 1.292 117 K HN 0.266 nan 8.250 nan 0.000 0.436 118 R N 2.107 122.601 120.500 -0.011 0.000 3.688 118 R HA 0.264 4.604 4.340 0.000 0.000 0.194 118 R C -0.131 176.208 176.300 0.064 0.000 1.677 118 R CA 0.254 56.369 56.100 0.026 0.000 1.351 118 R CB -0.868 29.471 30.300 0.064 0.000 1.338 118 R HN 0.379 nan 8.270 nan 0.000 0.731 119 I N 2.343 122.935 120.570 0.036 0.000 2.533 119 I HA 0.452 4.622 4.170 0.000 0.000 0.290 119 I C -0.268 175.876 176.117 0.045 0.000 1.056 119 I CA -0.815 60.515 61.300 0.050 0.000 1.057 119 I CB 2.199 40.196 38.000 -0.006 0.000 1.240 119 I HN 0.232 nan 8.210 nan 0.000 0.423 120 I N 6.587 127.221 120.570 0.106 0.000 2.569 120 I HA 0.523 4.693 4.170 0.000 0.000 0.290 120 I C -0.885 175.333 176.117 0.168 0.000 1.088 120 I CA -0.764 60.619 61.300 0.139 0.000 1.047 120 I CB 2.447 40.564 38.000 0.195 0.000 1.237 120 I HN 0.330 nan 8.210 nan 0.000 0.421 121 V N 3.107 123.072 119.914 0.085 0.000 3.130 121 V HA 0.863 4.984 4.120 0.000 0.000 0.310 121 V C -1.587 174.639 176.094 0.220 0.000 1.158 121 V CA -0.517 61.767 62.300 -0.026 0.000 1.029 121 V CB 1.966 33.418 31.823 -0.620 0.000 1.057 121 V HN 1.009 nan 8.190 nan 0.000 0.436 122 W N 0.748 122.126 121.300 0.130 0.000 2.926 122 W HA 0.778 5.438 4.660 0.000 0.000 0.361 122 W C -2.138 174.580 176.519 0.332 0.000 1.195 122 W CA -0.641 56.800 57.345 0.159 0.000 1.177 122 W CB 1.242 30.769 29.460 0.112 0.000 1.453 122 W HN 0.777 nan 8.180 nan 0.000 0.571 123 N N 0.538 119.596 118.700 0.596 0.000 2.549 123 N HA 0.405 5.145 4.740 0.000 0.000 0.290 123 N C 0.043 175.879 175.510 0.544 0.000 1.122 123 N CA 0.201 53.557 53.050 0.510 0.000 0.885 123 N CB 2.186 40.948 38.487 0.459 0.000 1.455 123 N HN 0.893 nan 8.380 nan 0.000 0.521 124 A N 3.253 126.402 122.820 0.548 0.000 2.168 124 A HA 0.143 4.463 4.320 0.000 0.000 0.215 124 A C 0.691 178.462 177.584 0.312 0.000 1.152 124 A CA 0.798 53.054 52.037 0.365 0.000 0.716 124 A CB -0.129 19.018 19.000 0.245 0.000 0.794 124 A HN 0.595 nan 8.150 nan 0.000 0.465 125 L N 0.183 121.592 121.223 0.309 0.000 2.732 125 L HA 0.219 4.559 4.340 0.000 0.000 0.246 125 L C 0.624 177.620 176.870 0.209 0.000 1.407 125 L CA -0.583 54.364 54.840 0.179 0.000 0.861 125 L CB 0.173 42.304 42.059 0.121 0.000 1.161 125 L HN 0.578 nan 8.230 nan 0.000 0.510 126 Y N -1.523 118.900 120.300 0.206 0.000 2.516 126 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 126 Y C 1.837 177.874 175.900 0.228 0.000 1.131 126 Y CA 0.051 58.334 58.100 0.304 0.000 1.281 126 Y CB -0.385 38.232 38.460 0.261 0.000 1.013 126 Y HN 0.290 nan 8.280 nan 0.000 0.554 127 E N 1.676 121.623 120.200 -0.422 0.000 2.058 127 E HA -0.168 4.182 4.350 0.000 0.000 0.194 127 E C 0.148 176.692 176.600 -0.093 0.000 0.997 127 E CA 1.362 57.593 56.400 -0.280 0.000 0.801 127 E CB -0.210 29.316 29.700 -0.290 0.000 0.746 127 E HN 0.490 nan 8.360 nan 0.000 0.450 128 K N 1.487 121.854 120.400 -0.054 0.000 2.432 128 K HA 0.204 4.524 4.320 0.000 0.000 0.226 128 K C -0.777 175.797 176.600 -0.043 0.000 1.057 128 K CA -0.131 56.129 56.287 -0.047 0.000 1.034 128 K CB 0.790 33.270 32.500 -0.033 0.000 1.561 128 K HN 0.005 nan 8.250 nan 0.000 0.492 129 R N 2.349 122.762 120.500 -0.145 0.000 2.816 129 R HA -0.037 4.303 4.340 0.000 0.000 0.344 129 R C -0.343 175.849 176.300 -0.179 0.000 1.065 129 R CA 0.477 56.384 56.100 -0.321 0.000 0.995 129 R CB -0.398 29.370 30.300 -0.887 0.000 0.984 129 R HN 0.206 nan 8.270 nan 0.000 0.435 130 K N 2.921 123.294 120.400 -0.045 0.000 2.358 130 K HA 0.147 4.467 4.320 0.000 0.000 0.260 130 K C 0.034 176.609 176.600 -0.042 0.000 0.956 130 K CA -0.593 55.667 56.287 -0.045 0.000 0.834 130 K CB 1.950 34.443 32.500 -0.013 0.000 1.102 130 K HN 0.435 nan 8.250 nan 0.000 0.431 131 E N 1.427 121.577 120.200 -0.084 0.000 2.494 131 E HA -0.180 4.170 4.350 0.000 0.000 0.262 131 E C 0.285 176.845 176.600 -0.068 0.000 1.294 131 E CA 0.618 56.953 56.400 -0.108 0.000 1.062 131 E CB 0.280 29.918 29.700 -0.102 0.000 0.982 131 E HN 0.610 nan 8.360 nan 0.000 0.495 132 E N -0.622 119.533 120.200 -0.074 0.000 3.812 132 E HA -0.317 4.033 4.350 0.000 0.000 0.321 132 E C 0.586 177.170 176.600 -0.027 0.000 0.674 132 E CA 1.805 58.177 56.400 -0.048 0.000 1.113 132 E CB -1.027 28.654 29.700 -0.032 0.000 1.602 132 E HN 0.586 nan 8.360 nan 0.000 0.440 133 N N -0.349 118.344 118.700 -0.011 0.000 2.299 133 N HA 0.033 4.773 4.740 0.000 0.000 0.187 133 N C -0.538 174.998 175.510 0.044 0.000 1.099 133 N CA -0.060 53.014 53.050 0.041 0.000 0.867 133 N CB 0.373 38.911 38.487 0.085 0.000 0.974 133 N HN 0.191 nan 8.380 nan 0.000 0.477 134 E N 1.128 121.304 120.200 -0.039 0.000 2.283 134 E HA 0.255 4.605 4.350 0.000 0.000 0.278 134 E C -0.481 176.079 176.600 -0.068 0.000 1.027 134 E CA -0.012 56.350 56.400 -0.063 0.000 0.843 134 E CB 1.123 30.577 29.700 -0.410 0.000 1.062 134 E HN 0.097 nan 8.360 nan 0.000 0.401 135 R N 3.072 123.535 120.500 -0.062 0.000 2.502 135 R HA 0.472 4.812 4.340 0.000 0.000 0.300 135 R C -0.758 175.314 176.300 -0.381 0.000 0.984 135 R CA -0.660 55.205 56.100 -0.392 0.000 0.882 135 R CB 1.163 31.046 30.300 -0.694 0.000 1.180 135 R HN 0.403 nan 8.270 nan 0.000 0.444 136 I N 3.275 123.542 120.570 -0.506 0.000 2.404 136 I HA 0.417 4.587 4.170 0.000 0.000 0.293 136 I C -0.919 174.815 176.117 -0.637 0.000 0.992 136 I CA -0.579 60.542 61.300 -0.300 0.000 1.149 136 I CB 1.156 39.112 38.000 -0.073 0.000 1.315 136 I HN 0.402 nan 8.210 nan 0.000 0.446 137 F N 6.802 126.705 119.950 -0.078 0.000 2.539 137 F HA 0.557 5.084 4.527 0.000 0.000 0.328 137 F C -0.315 175.596 175.800 0.184 0.000 1.148 137 F CA -0.492 57.507 58.000 -0.001 0.000 0.940 137 F CB 1.112 40.065 39.000 -0.077 0.000 1.194 137 F HN 0.124 nan 8.300 nan 0.000 0.438 138 I N 3.556 124.401 120.570 0.458 0.000 2.460 138 I HA 0.331 4.501 4.170 0.000 0.000 0.298 138 I C -0.258 176.174 176.117 0.524 0.000 0.989 138 I CA -0.726 60.814 61.300 0.400 0.000 1.173 138 I CB 1.136 39.356 38.000 0.365 0.000 1.338 138 I HN 0.518 nan 8.210 nan 0.000 0.456 139 N N 3.584 122.522 118.700 0.397 0.000 2.669 139 N HA -0.132 4.609 4.740 0.000 0.000 0.266 139 N C -2.458 173.376 175.510 0.540 0.000 1.024 139 N CA 0.232 53.533 53.050 0.419 0.000 0.766 139 N CB -1.345 37.373 38.487 0.385 0.000 0.898 139 N HN 0.337 nan 8.380 nan 0.000 0.548 140 P HA 0.308 nan 4.420 nan 0.000 0.274 140 P C -0.249 177.396 177.300 0.575 0.000 1.237 140 P CA -0.105 63.358 63.100 0.605 0.000 0.793 140 P CB 1.198 33.284 31.700 0.643 0.000 0.977 141 S N 0.431 116.368 115.700 0.395 0.000 2.536 141 S HA 0.506 4.976 4.470 0.000 0.000 0.271 141 S C -0.542 174.058 174.600 0.000 0.000 1.134 141 S CA -0.605 57.739 58.200 0.240 0.000 0.897 141 S CB 0.663 63.996 63.200 0.221 0.000 1.094 141 S HN 0.255 nan 8.310 nan 0.000 0.473 142 I N 3.784 124.255 120.570 -0.165 0.000 2.304 142 I HA 0.195 4.365 4.170 0.000 0.000 0.291 142 I C 1.298 177.382 176.117 -0.056 0.000 1.018 142 I CA -0.293 60.895 61.300 -0.185 0.000 1.260 142 I CB 1.526 39.382 38.000 -0.239 0.000 1.390 142 I HN 0.607 nan 8.210 nan 0.000 0.475 143 V N 2.661 122.547 119.914 -0.047 0.000 3.052 143 V HA 0.310 4.430 4.120 0.000 0.000 0.254 143 V C 0.624 176.709 176.094 -0.015 0.000 1.100 143 V CA 1.065 63.358 62.300 -0.010 0.000 1.112 143 V CB -0.072 31.749 31.823 -0.003 0.000 0.738 143 V HN 0.759 nan 8.190 nan 0.000 0.469 144 E N 0.093 120.271 120.200 -0.036 0.000 2.388 144 E HA 0.363 4.713 4.350 0.000 0.000 0.282 144 E C -1.654 174.922 176.600 -0.042 0.000 1.026 144 E CA -0.407 55.976 56.400 -0.028 0.000 0.820 144 E CB 2.323 32.011 29.700 -0.020 0.000 1.226 144 E HN 0.718 nan 8.360 nan 0.000 0.432 145 Q N -0.164 119.619 119.800 -0.027 0.000 2.445 145 Q HA 0.703 5.043 4.340 0.000 0.000 0.281 145 Q C -0.089 175.899 176.000 -0.020 0.000 1.101 145 Q CA -1.063 54.722 55.803 -0.029 0.000 0.833 145 Q CB 1.681 30.409 28.738 -0.017 0.000 1.416 145 Q HN 0.476 nan 8.270 nan 0.000 0.451 146 S N -0.147 115.542 115.700 -0.019 0.000 2.652 146 S HA 0.323 4.793 4.470 0.000 0.000 0.270 146 S C 0.735 175.329 174.600 -0.009 0.000 1.243 146 S CA -0.730 57.462 58.200 -0.014 0.000 0.999 146 S CB 0.558 63.750 63.200 -0.014 0.000 0.973 146 S HN 0.681 nan 8.310 nan 0.000 0.544 147 L N 0.873 122.092 121.223 -0.007 0.000 2.068 147 L HA 0.118 4.458 4.340 0.000 0.000 0.204 147 L C 0.552 177.419 176.870 -0.005 0.000 1.076 147 L CA 0.329 55.166 54.840 -0.005 0.000 0.753 147 L CB -0.294 41.762 42.059 -0.004 0.000 0.910 147 L HN 0.515 nan 8.230 nan 0.000 0.439 148 V N 1.460 121.371 119.914 -0.006 0.000 2.694 148 V HA -0.059 4.061 4.120 0.000 0.000 0.306 148 V C 0.226 176.315 176.094 -0.007 0.000 1.054 148 V CA 0.554 62.850 62.300 -0.006 0.000 1.161 148 V CB 0.273 32.093 31.823 -0.006 0.000 0.916 148 V HN 0.245 nan 8.190 nan 0.000 0.490 149 K N 4.462 124.858 120.400 -0.007 0.000 2.395 149 K HA 0.920 5.240 4.320 0.000 0.000 0.245 149 K C -1.553 175.041 176.600 -0.009 0.000 1.017 149 K CA -0.934 55.348 56.287 -0.009 0.000 0.852 149 K CB 2.215 34.710 32.500 -0.008 0.000 1.311 149 K HN 0.423 nan 8.250 nan 0.000 0.452 150 L N -1.770 119.447 121.223 -0.010 0.000 2.518 150 L HA 0.520 4.860 4.340 0.000 0.000 0.257 150 L C -1.137 175.726 176.870 -0.011 0.000 0.980 150 L CA -1.013 53.820 54.840 -0.011 0.000 0.837 150 L CB 1.000 43.052 42.059 -0.011 0.000 1.410 150 L HN 0.368 nan 8.230 nan 0.000 0.410 151 K N 2.362 122.755 120.400 -0.011 0.000 2.262 151 K HA 0.801 5.121 4.320 0.000 0.000 0.282 151 K C -1.213 175.382 176.600 -0.008 0.000 1.066 151 K CA -0.282 55.999 56.287 -0.010 0.000 0.901 151 K CB 0.948 33.441 32.500 -0.012 0.000 1.089 151 K HN 0.527 nan 8.250 nan 0.000 0.476 152 L N 3.631 124.851 121.223 -0.005 0.000 2.371 152 L HA 0.534 4.874 4.340 0.000 0.000 0.262 152 L C -0.094 176.780 176.870 0.006 0.000 1.006 152 L CA -1.335 53.501 54.840 -0.007 0.000 0.818 152 L CB 1.654 43.701 42.059 -0.020 0.000 1.354 152 L HN 0.436 nan 8.230 nan 0.000 0.415 153 I N 1.075 121.647 120.570 0.005 0.000 2.692 153 I HA 0.111 4.281 4.170 0.000 0.000 0.284 153 I C 0.086 176.207 176.117 0.006 0.000 1.159 153 I CA 0.464 61.776 61.300 0.020 0.000 1.423 153 I CB 0.189 38.197 38.000 0.013 0.000 1.380 153 I HN 0.556 nan 8.210 nan 0.000 0.580 154 E N 3.276 123.503 120.200 0.045 0.000 2.340 154 E HA 0.646 4.996 4.350 0.000 0.000 0.273 154 E C -0.365 176.169 176.600 -0.111 0.000 0.891 154 E CA -0.723 55.643 56.400 -0.056 0.000 0.757 154 E CB 2.473 32.209 29.700 0.060 0.000 1.231 154 E HN 0.770 nan 8.360 nan 0.000 0.439 155 G N 0.011 108.606 108.800 -0.342 0.000 3.211 155 G HA2 0.633 4.593 3.960 0.000 0.000 0.262 155 G HA3 0.633 4.593 3.960 0.000 0.000 0.262 155 G C -1.412 173.130 174.900 -0.597 0.000 1.352 155 G CA -0.470 44.427 45.100 -0.338 0.000 1.004 155 G HN 0.560 nan 8.290 nan 0.000 0.559 156 C N -0.447 118.677 119.300 -0.294 0.000 3.046 156 C HA 0.371 4.831 4.460 0.000 0.000 0.388 156 C C 0.953 175.963 174.990 0.033 0.000 1.041 156 C CA -0.615 58.314 59.018 -0.149 0.000 1.241 156 C CB 0.637 28.381 27.740 0.007 0.000 1.638 156 C HN 0.599 nan 8.230 nan 0.000 0.539 157 L N 3.331 124.545 121.223 -0.016 0.000 2.191 157 L HA 0.002 4.342 4.340 0.000 0.000 0.212 157 L C 2.417 179.312 176.870 0.043 0.000 1.103 157 L CA 1.764 56.598 54.840 -0.009 0.000 0.769 157 L CB -0.842 41.178 42.059 -0.065 0.000 0.908 157 L HN 0.833 nan 8.230 nan 0.000 0.438 158 S N -1.605 114.160 115.700 0.108 0.000 2.522 158 S HA 0.076 4.546 4.470 0.000 0.000 0.227 158 S C 0.446 175.004 174.600 -0.071 0.000 0.986 158 S CA 0.228 58.448 58.200 0.035 0.000 0.929 158 S CB -0.138 63.106 63.200 0.073 0.000 0.769 158 S HN 0.283 nan 8.310 nan 0.000 0.529 159 F N 1.534 121.558 119.950 0.124 0.000 2.550 159 F HA 0.373 4.900 4.527 0.000 0.000 0.348 159 F C -2.787 173.080 175.800 0.111 0.000 1.219 159 F CA -2.401 55.693 58.000 0.157 0.000 1.203 159 F CB 1.041 40.191 39.000 0.251 0.000 1.436 159 F HN -0.140 nan 8.300 nan 0.000 0.541 160 P HA 0.089 nan 4.420 nan 0.000 0.265 160 P C 0.872 178.259 177.300 0.146 0.000 1.193 160 P CA 0.801 63.981 63.100 0.133 0.000 0.765 160 P CB 0.773 32.526 31.700 0.087 0.000 0.823 161 G N 2.300 111.170 108.800 0.116 0.000 2.233 161 G HA2 -0.277 3.683 3.960 0.000 0.000 0.270 161 G HA3 -0.277 3.683 3.960 0.000 0.000 0.270 161 G C 0.007 174.982 174.900 0.125 0.000 1.011 161 G CA -0.091 45.070 45.100 0.103 0.000 0.762 161 G HN 0.464 nan 8.290 nan 0.000 0.511 162 I N -0.176 120.502 120.570 0.180 0.000 2.404 162 I HA 0.607 4.777 4.170 0.000 0.000 0.293 162 I C 0.156 176.397 176.117 0.206 0.000 0.992 162 I CA -0.584 60.823 61.300 0.180 0.000 1.149 162 I CB 1.922 40.057 38.000 0.224 0.000 1.315 162 I HN 0.188 nan 8.210 nan 0.000 0.446 163 E N 3.275 123.559 120.200 0.141 0.000 2.367 163 E HA 0.840 5.190 4.350 0.000 0.000 0.273 163 E C -0.975 175.689 176.600 0.107 0.000 0.903 163 E CA -0.878 55.612 56.400 0.150 0.000 0.764 163 E CB 2.469 32.217 29.700 0.081 0.000 1.252 163 E HN 0.754 nan 8.360 nan 0.000 0.446 164 G N 1.896 110.781 108.800 0.141 0.000 2.387 164 G HA2 0.202 4.162 3.960 0.000 0.000 0.294 164 G HA3 0.202 4.162 3.960 0.000 0.000 0.294 164 G C -1.491 173.444 174.900 0.058 0.000 1.509 164 G CA -0.868 44.256 45.100 0.041 0.000 0.806 164 G HN 0.310 nan 8.290 nan 0.000 0.546 165 K N -0.449 119.956 120.400 0.007 0.000 2.154 165 K HA 0.684 5.004 4.320 0.000 0.000 0.264 165 K C -0.683 175.915 176.600 -0.003 0.000 1.008 165 K CA -0.547 55.745 56.287 0.008 0.000 0.937 165 K CB 1.996 34.491 32.500 -0.009 0.000 1.002 165 K HN 0.272 nan 8.250 nan 0.000 0.469 166 V N 1.226 121.146 119.914 0.010 0.000 2.932 166 V HA 0.146 4.266 4.120 0.000 0.000 0.307 166 V C -0.816 175.276 176.094 -0.004 0.000 1.147 166 V CA -0.919 61.382 62.300 0.002 0.000 0.951 166 V CB 2.088 33.941 31.823 0.050 0.000 1.031 166 V HN 0.754 nan 8.190 nan 0.000 0.426 167 E N 3.919 124.109 120.200 -0.016 0.000 2.197 167 E HA 0.658 5.008 4.350 0.000 0.000 0.281 167 E C -0.925 175.669 176.600 -0.010 0.000 0.995 167 E CA -0.582 55.810 56.400 -0.014 0.000 0.808 167 E CB 1.035 30.724 29.700 -0.018 0.000 1.093 167 E HN 0.538 nan 8.360 nan 0.000 0.394 168 R N 3.914 124.410 120.500 -0.007 0.000 2.643 168 R HA 0.324 4.664 4.340 0.000 0.000 0.269 168 R C -2.700 173.596 176.300 -0.006 0.000 1.037 168 R CA -2.031 54.068 56.100 -0.003 0.000 0.894 168 R CB 1.813 32.114 30.300 0.001 0.000 1.238 168 R HN 0.445 nan 8.270 nan 0.000 0.459 169 P HA -0.065 nan 4.420 nan 0.000 0.266 169 P C 0.490 177.782 177.300 -0.014 0.000 1.195 169 P CA 0.295 63.389 63.100 -0.009 0.000 0.768 169 P CB 1.030 32.725 31.700 -0.008 0.000 0.838 170 S N 2.656 118.347 115.700 -0.014 0.000 2.368 170 S HA -0.061 4.409 4.470 0.000 0.000 0.224 170 S C 0.800 175.389 174.600 -0.019 0.000 1.029 170 S CA 0.850 59.041 58.200 -0.016 0.000 0.988 170 S CB -0.426 62.768 63.200 -0.011 0.000 0.838 170 S HN 0.394 nan 8.310 nan 0.000 0.462 171 I N 1.712 122.268 120.570 -0.022 0.000 2.509 171 I HA 0.446 4.617 4.170 0.000 0.000 0.293 171 I C -0.984 175.102 176.117 -0.051 0.000 1.020 171 I CA -0.916 60.366 61.300 -0.030 0.000 1.088 171 I CB 2.303 40.291 38.000 -0.020 0.000 1.267 171 I HN 0.091 nan 8.210 nan 0.000 0.430 172 V N 1.615 121.476 119.914 -0.087 0.000 2.680 172 V HA 0.676 4.796 4.120 0.000 0.000 0.309 172 V C -0.330 175.672 176.094 -0.152 0.000 1.052 172 V CA -0.605 61.615 62.300 -0.134 0.000 0.908 172 V CB 1.672 33.364 31.823 -0.218 0.000 1.001 172 V HN 0.685 nan 8.190 nan 0.000 0.431 173 S N 3.966 119.590 115.700 -0.128 0.000 2.442 173 S HA 0.828 5.298 4.470 0.000 0.000 0.297 173 S C -0.417 174.103 174.600 -0.133 0.000 1.131 173 S CA -0.545 57.594 58.200 -0.101 0.000 1.092 173 S CB 0.275 63.443 63.200 -0.055 0.000 0.998 173 S HN 1.055 nan 8.310 nan 0.000 0.478 174 I N 1.746 122.242 120.570 -0.123 0.000 3.322 174 I HA 0.924 5.094 4.170 0.000 0.000 0.313 174 I C -0.744 175.402 176.117 0.049 0.000 1.129 174 I CA -0.971 60.264 61.300 -0.110 0.000 0.963 174 I CB 2.189 39.984 38.000 -0.342 0.000 1.273 174 I HN 0.584 nan 8.210 nan 0.000 0.473 175 S N 1.118 116.901 115.700 0.138 0.000 2.541 175 S HA 0.847 5.317 4.470 0.000 0.000 0.271 175 S C -1.146 173.637 174.600 0.306 0.000 1.133 175 S CA -0.475 57.809 58.200 0.140 0.000 0.876 175 S CB 1.680 64.898 63.200 0.030 0.000 1.105 175 S HN 1.419 nan 8.310 nan 0.000 0.470 176 Y N -0.961 119.357 120.300 0.031 0.000 2.818 176 Y HA 0.757 5.308 4.550 0.000 0.000 0.341 176 Y C -2.478 173.380 175.900 -0.071 0.000 1.283 176 Y CA -1.663 56.528 58.100 0.151 0.000 1.075 176 Y CB 0.269 38.965 38.460 0.394 0.000 1.370 176 Y HN 0.659 nan 8.280 nan 0.000 0.448 177 Y N 1.081 121.548 120.300 0.277 0.000 2.524 177 Y HA 0.485 5.035 4.550 0.000 0.000 0.344 177 Y C -0.404 175.616 175.900 0.199 0.000 1.012 177 Y CA -0.922 57.241 58.100 0.105 0.000 1.068 177 Y CB 1.533 40.066 38.460 0.122 0.000 1.249 177 Y HN 0.724 nan 8.280 nan 0.000 0.468 178 D N 0.018 120.523 120.400 0.176 0.000 2.387 178 D HA 0.130 4.770 4.640 0.000 0.000 0.251 178 D C 0.896 177.334 176.300 0.231 0.000 1.141 178 D CA -0.515 53.561 54.000 0.127 0.000 0.987 178 D CB 0.841 41.635 40.800 -0.010 0.000 1.116 178 D HN 0.459 nan 8.370 nan 0.000 0.491 179 I N -0.044 120.637 120.570 0.184 0.000 2.462 179 I HA -0.298 3.872 4.170 0.000 0.000 0.259 179 I C 0.569 176.853 176.117 0.279 0.000 1.156 179 I CA 1.550 62.981 61.300 0.219 0.000 1.417 179 I CB -0.590 37.487 38.000 0.130 0.000 1.088 179 I HN 0.410 nan 8.210 nan 0.000 0.442 180 N N -0.237 118.570 118.700 0.179 0.000 2.203 180 N HA 0.345 5.085 4.740 0.000 0.000 0.207 180 N C 0.832 176.068 175.510 -0.456 0.000 1.130 180 N CA 0.593 53.661 53.050 0.031 0.000 0.861 180 N CB 0.922 39.454 38.487 0.076 0.000 1.005 180 N HN 0.288 nan 8.380 nan 0.000 0.507 181 G N 0.147 108.550 108.800 -0.661 0.000 2.130 181 G HA2 -0.270 3.691 3.960 0.000 0.000 0.216 181 G HA3 -0.270 3.691 3.960 0.000 0.000 0.216 181 G C -0.837 173.663 174.900 -0.667 0.000 0.999 181 G CA -0.448 43.770 45.100 -1.471 0.000 0.686 181 G HN 0.254 nan 8.290 nan 0.000 0.515 182 Y N 0.222 120.506 120.300 -0.026 0.000 2.320 182 Y HA 0.576 5.126 4.550 0.000 0.000 0.334 182 Y C 0.797 176.764 175.900 0.111 0.000 1.055 182 Y CA -1.059 57.088 58.100 0.078 0.000 1.143 182 Y CB 1.270 39.785 38.460 0.091 0.000 1.193 182 Y HN 0.169 nan 8.280 nan 0.000 0.477 183 K N 3.491 123.938 120.400 0.078 0.000 2.350 183 K HA 0.175 4.495 4.320 0.000 0.000 0.279 183 K C -0.928 175.567 176.600 -0.176 0.000 1.027 183 K CA 0.109 56.159 56.287 -0.395 0.000 0.969 183 K CB 0.279 32.515 32.500 -0.440 0.000 0.954 183 K HN 0.739 nan 8.250 nan 0.000 0.474 184 H N 2.851 121.524 119.070 -0.662 0.000 2.821 184 H HA 0.351 4.907 4.556 0.000 0.000 0.373 184 H C -1.154 173.934 175.328 -0.399 0.000 1.165 184 H CA -1.233 54.501 56.048 -0.524 0.000 1.154 184 H CB 1.503 30.861 29.762 -0.672 0.000 1.765 184 H HN 0.201 nan 8.280 nan 0.000 0.549 185 L N 2.215 123.396 121.223 -0.071 0.000 2.322 185 L HA 0.423 4.763 4.340 0.000 0.000 0.281 185 L C -0.210 176.718 176.870 0.096 0.000 1.014 185 L CA -0.179 54.663 54.840 0.002 0.000 0.815 185 L CB 1.282 43.322 42.059 -0.030 0.000 1.247 185 L HN 0.521 nan 8.230 nan 0.000 0.421 186 K N 2.716 123.203 120.400 0.145 0.000 2.532 186 K HA 0.613 4.933 4.320 0.000 0.000 0.265 186 K C -1.503 175.127 176.600 0.051 0.000 0.948 186 K CA -0.796 55.576 56.287 0.142 0.000 0.842 186 K CB 2.468 35.136 32.500 0.279 0.000 1.392 186 K HN 0.246 nan 8.250 nan 0.000 0.436 187 I N 3.999 124.587 120.570 0.030 0.000 2.321 187 I HA 0.325 4.495 4.170 0.000 0.000 0.291 187 I C -0.305 175.810 176.117 -0.003 0.000 0.998 187 I CA -0.555 60.739 61.300 -0.009 0.000 1.227 187 I CB 0.852 38.852 38.000 -0.000 0.000 1.368 187 I HN 0.442 nan 8.210 nan 0.000 0.466 188 L N 7.211 128.403 121.223 -0.051 0.000 2.309 188 L HA 0.547 4.887 4.340 0.000 0.000 0.282 188 L C 0.190 177.068 176.870 0.013 0.000 1.036 188 L CA -0.668 54.171 54.840 -0.002 0.000 0.806 188 L CB 1.076 43.096 42.059 -0.064 0.000 1.220 188 L HN 0.519 nan 8.230 nan 0.000 0.429 189 K N 1.375 121.822 120.400 0.078 0.000 2.444 189 K HA 0.786 5.106 4.320 0.000 0.000 0.252 189 K C 0.161 176.805 176.600 0.074 0.000 0.993 189 K CA -0.487 55.833 56.287 0.055 0.000 0.847 189 K CB 2.162 34.694 32.500 0.053 0.000 1.340 189 K HN 0.679 nan 8.250 nan 0.000 0.446 190 G N 1.293 110.105 108.800 0.021 0.000 2.550 190 G HA2 -0.314 3.646 3.960 0.000 0.000 0.277 190 G HA3 -0.314 3.646 3.960 0.000 0.000 0.277 190 G C 0.872 175.725 174.900 -0.078 0.000 1.190 190 G CA 0.104 45.199 45.100 -0.009 0.000 0.971 190 G HN 0.544 nan 8.290 nan 0.000 0.559 191 I N 1.731 122.203 120.570 -0.164 0.000 2.194 191 I HA -0.193 3.977 4.170 0.000 0.000 0.246 191 I C 2.562 178.435 176.117 -0.406 0.000 1.093 191 I CA 2.572 63.685 61.300 -0.312 0.000 1.355 191 I CB -1.060 36.690 38.000 -0.418 0.000 1.046 191 I HN 0.529 nan 8.210 nan 0.000 0.413 192 H N -0.838 118.220 119.070 -0.020 0.000 2.395 192 H HA -0.065 4.491 4.556 0.000 0.000 0.299 192 H C 2.471 177.696 175.328 -0.171 0.000 1.070 192 H CA 1.473 57.510 56.048 -0.018 0.000 1.356 192 H CB -0.301 29.696 29.762 0.391 0.000 1.401 192 H HN 0.264 nan 8.280 nan 0.000 0.524 193 S N 0.576 116.270 115.700 -0.009 0.000 2.382 193 S HA -0.157 4.313 4.470 0.000 0.000 0.228 193 S C 2.305 176.851 174.600 -0.090 0.000 1.027 193 S CA 0.918 59.083 58.200 -0.058 0.000 0.991 193 S CB 0.095 63.273 63.200 -0.038 0.000 0.823 193 S HN 0.122 nan 8.310 nan 0.000 0.469 194 R N 1.545 121.959 120.500 -0.143 0.000 2.061 194 R HA 0.083 4.423 4.340 0.000 0.000 0.230 194 R C 2.176 178.346 176.300 -0.216 0.000 1.140 194 R CA 1.667 57.680 56.100 -0.145 0.000 0.940 194 R CB -1.358 28.850 30.300 -0.154 0.000 0.839 194 R HN 0.442 nan 8.270 nan 0.000 0.429 195 I N 0.678 120.993 120.570 -0.426 0.000 2.151 195 I HA -0.284 3.886 4.170 0.000 0.000 0.243 195 I C 2.331 178.134 176.117 -0.523 0.000 1.080 195 I CA 1.229 62.167 61.300 -0.605 0.000 1.339 195 I CB -1.376 35.945 38.000 -1.131 0.000 1.039 195 I HN 0.097 nan 8.210 nan 0.000 0.409 196 F N 1.853 121.317 119.950 -0.810 0.000 2.069 196 F HA -0.275 4.252 4.527 0.000 0.000 0.298 196 F C 2.740 178.459 175.800 -0.135 0.000 1.113 196 F CA 1.919 59.637 58.000 -0.470 0.000 1.214 196 F CB -0.468 38.306 39.000 -0.377 0.000 0.978 196 F HN 0.127 nan 8.300 nan 0.000 0.474 197 Q N -1.155 118.743 119.800 0.162 0.000 2.096 197 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 197 Q C 2.139 178.168 176.000 0.049 0.000 0.982 197 Q CA 1.956 57.848 55.803 0.149 0.000 0.850 197 Q CB -0.550 28.260 28.738 0.119 0.000 0.901 197 Q HN 0.696 nan 8.270 nan 0.000 0.422 198 H N 0.555 119.556 119.070 -0.115 0.000 2.293 198 H HA -0.118 4.438 4.556 0.000 0.000 0.300 198 H C 1.888 177.119 175.328 -0.162 0.000 1.082 198 H CA 1.628 57.581 56.048 -0.158 0.000 1.308 198 H CB 0.372 30.012 29.762 -0.203 0.000 1.375 198 H HN 0.116 nan 8.280 nan 0.000 0.495 199 E N 0.069 120.337 120.200 0.113 0.000 2.106 199 E HA -0.160 4.190 4.350 0.000 0.000 0.192 199 E C 2.121 178.710 176.600 -0.019 0.000 0.984 199 E CA 0.567 57.049 56.400 0.136 0.000 0.806 199 E CB -0.534 29.211 29.700 0.076 0.000 0.750 199 E HN 0.470 nan 8.360 nan 0.000 0.458 200 F N 2.908 122.625 119.950 -0.389 0.000 2.091 200 F HA -0.237 4.290 4.527 0.000 0.000 0.299 200 F C 1.713 177.404 175.800 -0.182 0.000 1.103 200 F CA 1.775 59.541 58.000 -0.389 0.000 1.228 200 F CB -0.154 38.508 39.000 -0.563 0.000 0.984 200 F HN -0.092 nan 8.300 nan 0.000 0.477 201 D N -0.744 119.568 120.400 -0.146 0.000 2.149 201 D HA -0.234 4.406 4.640 0.000 0.000 0.194 201 D C 2.264 178.399 176.300 -0.274 0.000 1.001 201 D CA 1.631 55.484 54.000 -0.244 0.000 0.849 201 D CB -0.698 39.942 40.800 -0.266 0.000 0.939 201 D HN 0.402 nan 8.370 nan 0.000 0.449 202 H N -0.048 118.913 119.070 -0.182 0.000 2.431 202 H HA -0.086 4.470 4.556 0.000 0.000 0.297 202 H C 2.048 177.280 175.328 -0.160 0.000 1.115 202 H CA 0.760 56.729 56.048 -0.131 0.000 1.277 202 H CB -0.220 29.498 29.762 -0.073 0.000 1.372 202 H HN 0.252 nan 8.280 nan 0.000 0.516 203 L N 0.106 121.242 121.223 -0.144 0.000 2.599 203 L HA -0.012 4.329 4.340 0.000 0.000 0.230 203 L C 1.106 177.846 176.870 -0.217 0.000 1.141 203 L CA 0.302 55.031 54.840 -0.185 0.000 0.877 203 L CB -0.011 41.898 42.059 -0.250 0.000 1.009 203 L HN 0.130 nan 8.230 nan 0.000 0.447 204 N N 0.042 118.597 118.700 -0.243 0.000 2.184 204 N HA 0.118 4.858 4.740 0.000 0.000 0.206 204 N C 1.306 176.753 175.510 -0.105 0.000 1.151 204 N CA 0.889 53.826 53.050 -0.188 0.000 0.878 204 N CB 1.416 39.762 38.487 -0.235 0.000 1.014 204 N HN 0.291 nan 8.380 nan 0.000 0.512 205 G N 0.739 109.493 108.800 -0.077 0.000 2.159 205 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 205 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 205 G C 0.041 174.918 174.900 -0.039 0.000 0.977 205 G CA 0.402 45.484 45.100 -0.030 0.000 0.652 205 G HN 0.282 nan 8.290 nan 0.000 0.531 206 T N 1.242 115.741 114.554 -0.093 0.000 2.817 206 T HA 0.635 4.985 4.350 0.000 0.000 0.293 206 T C -0.039 174.548 174.700 -0.187 0.000 0.964 206 T CA -0.112 61.918 62.100 -0.116 0.000 1.085 206 T CB 1.856 70.648 68.868 -0.127 0.000 0.921 206 T HN 0.201 nan 8.240 nan 0.000 0.502 207 L N 3.176 124.318 121.223 -0.134 0.000 2.330 207 L HA 0.459 4.799 4.340 0.000 0.000 0.271 207 L C 1.065 177.823 176.870 -0.187 0.000 1.013 207 L CA -0.815 53.948 54.840 -0.129 0.000 0.816 207 L CB 0.885 43.007 42.059 0.106 0.000 1.287 207 L HN 0.695 nan 8.230 nan 0.000 0.435 208 F N 1.410 121.047 119.950 -0.522 0.000 2.365 208 F HA -0.062 4.465 4.527 0.000 0.000 0.300 208 F C 1.668 177.240 175.800 -0.381 0.000 1.090 208 F CA 1.014 58.738 58.000 -0.461 0.000 1.408 208 F CB -1.257 37.490 39.000 -0.421 0.000 1.060 208 F HN 0.438 nan 8.300 nan 0.000 0.534 209 I N -0.847 119.187 120.570 -0.893 0.000 2.361 209 I HA -0.196 3.974 4.170 0.000 0.000 0.251 209 I C 1.512 177.372 176.117 -0.428 0.000 1.133 209 I CA 1.571 62.381 61.300 -0.817 0.000 1.413 209 I CB -0.954 36.586 38.000 -0.768 0.000 1.073 209 I HN -0.043 nan 8.210 nan 0.000 0.424 210 D N 2.094 122.319 120.400 -0.292 0.000 2.182 210 D HA -0.076 4.564 4.640 0.000 0.000 0.201 210 D C 0.939 177.142 176.300 -0.161 0.000 0.986 210 D CA 1.239 55.131 54.000 -0.180 0.000 0.847 210 D CB -0.106 40.618 40.800 -0.126 0.000 0.942 210 D HN 0.583 nan 8.370 nan 0.000 0.467 214 Q N 1.706 121.466 119.800 -0.067 0.000 2.368 214 Q HA -0.058 4.282 4.340 0.000 0.000 0.210 214 Q C 1.424 177.390 176.000 -0.056 0.000 0.982 214 Q CA 1.803 57.569 55.803 -0.062 0.000 0.884 214 Q CB -0.083 28.627 28.738 -0.047 0.000 0.933 214 Q HN 0.674 nan 8.270 nan 0.000 0.460 215 V N 0.967 120.849 119.914 -0.052 0.000 2.346 215 V HA -0.178 3.942 4.120 0.000 0.000 0.244 215 V C 1.513 177.575 176.094 -0.053 0.000 1.037 215 V CA 1.981 64.255 62.300 -0.044 0.000 1.029 215 V CB -0.170 31.631 31.823 -0.036 0.000 0.663 215 V HN 0.354 nan 8.190 nan 0.000 0.454 216 D N -0.805 119.553 120.400 -0.070 0.000 2.249 216 D HA -0.060 4.580 4.640 0.000 0.000 0.205 216 D C 2.202 178.436 176.300 -0.109 0.000 0.962 216 D CA 0.473 54.424 54.000 -0.082 0.000 0.860 216 D CB -0.106 40.639 40.800 -0.093 0.000 0.955 216 D HN 0.126 nan 8.370 nan 0.000 0.505 217 K N 1.322 121.647 120.400 -0.126 0.000 2.063 217 K HA -0.149 4.171 4.320 0.000 0.000 0.208 217 K C 1.949 178.494 176.600 -0.091 0.000 1.048 217 K CA 0.955 57.157 56.287 -0.140 0.000 0.928 217 K CB -0.127 32.292 32.500 -0.134 0.000 0.713 217 K HN 0.034 nan 8.250 nan 0.000 0.442 218 K N 1.153 121.513 120.400 -0.066 0.000 2.002 218 K HA -0.115 4.205 4.320 0.000 0.000 0.209 218 K C 1.877 178.456 176.600 -0.035 0.000 1.048 218 K CA 1.428 57.690 56.287 -0.042 0.000 0.930 218 K CB -0.124 32.355 32.500 -0.035 0.000 0.714 218 K HN -0.132 nan 8.250 nan 0.000 0.438 219 K N 0.377 120.754 120.400 -0.039 0.000 2.574 219 K HA -0.043 4.277 4.320 0.000 0.000 0.193 219 K C 0.458 177.043 176.600 -0.024 0.000 1.035 219 K CA 0.679 56.950 56.287 -0.027 0.000 0.982 219 K CB 0.297 32.781 32.500 -0.026 0.000 0.795 219 K HN 0.132 nan 8.250 nan 0.000 0.491 220 V N 0.224 120.115 119.914 -0.037 0.000 3.330 220 V HA 0.101 4.221 4.120 0.000 0.000 0.309 220 V C 1.794 177.881 176.094 -0.013 0.000 1.481 220 V CA -0.131 62.150 62.300 -0.032 0.000 1.068 220 V CB 0.061 31.840 31.823 -0.075 0.000 0.935 220 V HN 0.222 nan 8.190 nan 0.000 0.453 221 R N 1.641 122.136 120.500 -0.009 0.000 2.094 221 R HA -0.140 4.200 4.340 0.000 0.000 0.239 221 R C -0.435 175.888 176.300 0.039 0.000 1.137 221 R CA 2.625 58.733 56.100 0.013 0.000 0.943 221 R CB -1.025 29.279 30.300 0.008 0.000 0.850 221 R HN 0.414 nan 8.270 nan 0.000 0.433 222 P HA -0.201 nan 4.420 nan 0.000 0.215 222 P C 0.433 177.771 177.300 0.062 0.000 1.157 222 P CA 1.773 64.898 63.100 0.042 0.000 0.874 222 P CB -0.000 31.720 31.700 0.033 0.000 0.790 223 K N -1.273 119.167 120.400 0.067 0.000 2.097 223 K HA -0.103 4.217 4.320 0.000 0.000 0.206 223 K C 1.954 178.638 176.600 0.138 0.000 1.049 223 K CA 1.002 57.345 56.287 0.093 0.000 0.933 223 K CB -0.711 31.843 32.500 0.090 0.000 0.717 223 K HN 0.013 nan 8.250 nan 0.000 0.442 224 L N 1.718 123.031 121.223 0.148 0.000 2.046 224 L HA -0.162 4.178 4.340 0.000 0.000 0.208 224 L C 1.703 178.718 176.870 0.241 0.000 1.077 224 L CA 1.639 56.627 54.840 0.247 0.000 0.747 224 L CB -0.692 41.477 42.059 0.183 0.000 0.896 224 L HN 0.197 nan 8.230 nan 0.000 0.432 225 N N -0.745 118.042 118.700 0.144 0.000 2.270 225 N HA -0.135 4.605 4.740 0.000 0.000 0.181 225 N C 1.697 177.257 175.510 0.082 0.000 1.016 225 N CA 0.622 53.733 53.050 0.102 0.000 0.870 225 N CB -0.027 38.501 38.487 0.070 0.000 0.979 225 N HN 0.317 nan 8.380 nan 0.000 0.431 226 E N 0.587 120.838 120.200 0.085 0.000 2.110 226 E HA -0.089 4.261 4.350 0.000 0.000 0.193 226 E C 1.799 178.443 176.600 0.074 0.000 0.988 226 E CA 0.481 56.923 56.400 0.071 0.000 0.804 226 E CB -0.082 29.660 29.700 0.069 0.000 0.745 226 E HN 0.198 nan 8.360 nan 0.000 0.458 227 L N 0.478 121.762 121.223 0.101 0.000 2.109 227 L HA -0.063 4.277 4.340 0.000 0.000 0.207 227 L C 2.284 179.163 176.870 0.016 0.000 1.086 227 L CA 1.047 55.935 54.840 0.081 0.000 0.760 227 L CB -0.563 41.593 42.059 0.161 0.000 0.910 227 L HN 0.102 nan 8.230 nan 0.000 0.437 228 I N -1.423 119.144 120.570 -0.005 0.000 2.394 228 I HA -0.272 3.898 4.170 0.000 0.000 0.251 228 I C 2.643 178.787 176.117 0.044 0.000 1.136 228 I CA 0.735 62.010 61.300 -0.041 0.000 1.425 228 I CB -0.248 37.725 38.000 -0.045 0.000 1.079 228 I HN 0.213 nan 8.210 nan 0.000 0.425 229 R N 1.196 121.723 120.500 0.045 0.000 2.075 229 R HA -0.186 4.154 4.340 0.000 0.000 0.230 229 R C 1.935 178.261 176.300 0.044 0.000 1.140 229 R CA 2.289 58.415 56.100 0.042 0.000 0.928 229 R CB -0.233 30.088 30.300 0.036 0.000 0.834 229 R HN 0.220 nan 8.270 nan 0.000 0.429 230 D N -0.783 119.645 120.400 0.046 0.000 2.149 230 D HA -0.252 4.388 4.640 0.000 0.000 0.194 230 D C 1.551 177.875 176.300 0.039 0.000 1.001 230 D CA 1.561 55.583 54.000 0.037 0.000 0.849 230 D CB -0.303 40.523 40.800 0.044 0.000 0.939 230 D HN 0.336 nan 8.370 nan 0.000 0.449 231 Y N 0.765 121.026 120.300 -0.064 0.000 2.352 231 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 231 Y C 1.704 177.563 175.900 -0.069 0.000 1.136 231 Y CA 1.008 59.055 58.100 -0.087 0.000 1.227 231 Y CB 0.217 38.597 38.460 -0.133 0.000 0.991 231 Y HN -0.269 nan 8.280 nan 0.000 0.545 232 K N 0.842 121.237 120.400 -0.007 0.000 2.504 232 K HA 0.067 4.388 4.320 0.000 0.000 0.195 232 K C 2.001 178.549 176.600 -0.087 0.000 1.036 232 K CA 0.728 56.986 56.287 -0.049 0.000 0.984 232 K CB -0.628 31.891 32.500 0.030 0.000 0.788 232 K HN 0.469 nan 8.250 nan 0.000 0.488 233 A N 0.284 123.047 122.820 -0.096 0.000 1.940 233 A HA -0.097 4.223 4.320 0.000 0.000 0.219 233 A C 1.171 178.664 177.584 -0.151 0.000 1.176 233 A CA 1.316 53.297 52.037 -0.093 0.000 0.631 233 A CB -0.768 18.190 19.000 -0.070 0.000 0.814 233 A HN 0.286 nan 8.150 nan 0.000 0.446 234 T N -0.797 113.584 114.554 -0.289 0.000 2.906 234 T HA 0.191 4.541 4.350 0.000 0.000 0.329 234 T C 0.927 175.476 174.700 -0.252 0.000 1.091 234 T CA 1.046 62.901 62.100 -0.409 0.000 1.127 234 T CB 0.099 68.450 68.868 -0.863 0.000 1.035 234 T HN 0.608 nan 8.240 nan 0.000 0.547 235 H N -0.741 118.217 119.070 -0.188 0.000 4.781 235 H HA -0.182 4.374 4.556 0.000 0.000 0.070 235 H C 0.678 175.955 175.328 -0.085 0.000 0.602 235 H CA 1.699 57.673 56.048 -0.123 0.000 0.972 235 H CB -1.638 28.055 29.762 -0.116 0.000 0.429 235 H HN 0.779 nan 8.280 nan 0.000 0.793 236 S N 1.276 117.005 115.700 0.048 0.000 2.549 236 S HA 0.633 5.103 4.470 0.000 0.000 0.280 236 S C -0.226 174.367 174.600 -0.011 0.000 1.109 236 S CA -0.765 57.442 58.200 0.011 0.000 0.905 236 S CB 3.787 66.990 63.200 0.005 0.000 1.081 236 S HN 0.205 nan 8.310 nan 0.000 0.477 237 E N 0.000 120.193 120.200 -0.012 0.000 2.725 237 E HA 0.000 4.350 4.350 0.000 0.000 0.291 237 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 237 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 237 E HN 0.000 nan 8.360 nan 0.000 0.440