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 3gio_1_B DATA FIRST_RESID 34 DATA SEQUENCE NSFLQDVPYW XLQNRSEYIT QGVDSSHIVD GKKTEEIEKI ATKRATIRVA DATA SEQUENCE QNIVHKLKEA YLSKTNRIKQ KITNEXFIQX TQPIYDSLXN VDRLGIYINP DATA SEQUENCE NNEEVFALVR ARGFDKDALS EGLHKXSLDN QAVSILVAKV EEIFKDSV 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 34 N HA 0.000 nan 4.740 nan 0.000 0.220 34 N C 0.000 175.516 175.510 0.010 0.000 1.280 34 N CA 0.000 53.088 53.050 0.063 0.000 0.885 34 N CB 0.000 38.537 38.487 0.083 0.000 1.341 35 S N -0.749 114.926 115.700 -0.041 0.000 2.593 35 S HA 0.398 4.864 4.470 -0.007 0.000 0.217 35 S C -0.911 173.317 174.600 -0.619 0.000 0.966 35 S CA 0.149 58.155 58.200 -0.323 0.000 0.914 35 S CB -0.230 62.699 63.200 -0.452 0.000 0.776 35 S HN 0.307 nan 8.310 nan 0.000 0.523 36 F N 1.311 121.264 119.950 0.005 0.000 2.536 36 F HA 0.498 5.021 4.527 -0.007 0.000 0.322 36 F C -0.109 175.694 175.800 0.006 0.000 1.144 36 F CA -0.996 57.003 58.000 -0.002 0.000 0.924 36 F CB 1.056 40.052 39.000 -0.007 0.000 1.181 36 F HN -0.147 nan 8.300 nan 0.000 0.438 37 L N 2.885 124.193 121.223 0.142 0.000 2.448 37 L HA 0.604 4.940 4.340 -0.007 0.000 0.258 37 L C -0.364 176.558 176.870 0.088 0.000 1.104 37 L CA -1.103 53.803 54.840 0.109 0.000 0.800 37 L CB 0.870 42.989 42.059 0.099 0.000 1.241 37 L HN 0.444 nan 8.230 nan 0.000 0.472 38 Q N -0.529 119.319 119.800 0.079 0.000 2.484 38 Q HA 0.257 4.593 4.340 -0.007 0.000 0.285 38 Q C -1.122 174.901 176.000 0.037 0.000 1.097 38 Q CA -0.789 55.043 55.803 0.047 0.000 0.802 38 Q CB 1.718 30.486 28.738 0.050 0.000 1.444 38 Q HN 0.556 nan 8.270 nan 0.000 0.429 39 D N 0.462 120.865 120.400 0.005 0.000 2.735 39 D HA -0.133 4.503 4.640 -0.007 0.000 0.235 39 D C -0.206 176.048 176.300 -0.076 0.000 1.175 39 D CA 0.713 54.710 54.000 -0.006 0.000 0.683 39 D CB -1.236 39.590 40.800 0.043 0.000 1.008 39 D HN 0.361 nan 8.370 nan 0.000 0.416 40 V N -1.011 118.784 119.914 -0.199 0.000 2.370 40 V HA 0.584 4.700 4.120 -0.007 0.000 0.283 40 V C -1.398 174.426 176.094 -0.450 0.000 1.023 40 V CA -1.551 60.458 62.300 -0.485 0.000 0.857 40 V CB 1.551 33.057 31.823 -0.527 0.000 0.985 40 V HN -0.034 nan 8.190 nan 0.000 0.443 41 P HA 0.027 nan 4.420 nan 0.000 0.268 41 P C 0.340 177.343 177.300 -0.494 0.000 1.208 41 P CA 0.041 62.858 63.100 -0.471 0.000 0.777 41 P CB 0.925 32.252 31.700 -0.622 0.000 0.875 42 Y N 2.732 122.862 120.300 -0.283 0.000 2.128 42 Y HA -0.158 4.388 4.550 -0.007 0.000 0.284 42 Y C 1.440 177.250 175.900 -0.150 0.000 1.154 42 Y CA 0.989 58.987 58.100 -0.170 0.000 1.149 42 Y CB -0.293 38.148 38.460 -0.032 0.000 0.976 42 Y HN 0.489 nan 8.280 nan 0.000 0.505 46 Q N 2.183 121.853 119.800 -0.217 0.000 2.255 46 Q HA 0.212 4.547 4.340 -0.007 0.000 0.280 46 Q C -0.624 175.293 176.000 -0.139 0.000 1.068 46 Q CA 0.439 56.157 55.803 -0.142 0.000 0.911 46 Q CB 0.388 29.065 28.738 -0.102 0.000 1.157 46 Q HN 0.448 nan 8.270 nan 0.000 0.380 47 N N 3.522 122.159 118.700 -0.105 0.000 2.531 47 N HA 0.178 4.913 4.740 -0.007 0.000 0.268 47 N C -0.182 175.302 175.510 -0.043 0.000 1.023 47 N CA -0.249 52.754 53.050 -0.077 0.000 0.896 47 N CB 1.055 39.497 38.487 -0.076 0.000 1.233 47 N HN 0.497 nan 8.380 nan 0.000 0.512 48 R N 0.748 121.226 120.500 -0.036 0.000 2.152 48 R HA -0.003 4.333 4.340 -0.007 0.000 0.232 48 R C 0.459 176.738 176.300 -0.035 0.000 1.117 48 R CA 0.983 57.064 56.100 -0.031 0.000 0.981 48 R CB 0.003 30.286 30.300 -0.029 0.000 0.870 48 R HN 0.573 nan 8.270 nan 0.000 0.451 49 S N -0.058 115.619 115.700 -0.039 0.000 2.457 49 S HA 0.357 4.822 4.470 -0.007 0.000 0.216 49 S C -0.459 174.089 174.600 -0.087 0.000 1.392 49 S CA -0.862 57.301 58.200 -0.063 0.000 1.102 49 S CB 0.856 64.020 63.200 -0.060 0.000 1.114 49 S HN 0.218 nan 8.310 nan 0.000 0.484 50 E N 1.947 122.097 120.200 -0.084 0.000 2.369 50 E HA 0.406 4.752 4.350 -0.007 0.000 0.270 50 E C -1.300 175.251 176.600 -0.081 0.000 0.909 50 E CA -1.098 55.254 56.400 -0.080 0.000 0.775 50 E CB 1.227 30.930 29.700 0.004 0.000 1.270 50 E HN 0.523 nan 8.360 nan 0.000 0.445 51 Y N 2.378 122.672 120.300 -0.011 0.000 2.620 51 Y HA -0.056 4.490 4.550 -0.008 0.000 0.330 51 Y C 1.441 177.305 175.900 -0.059 0.000 1.186 51 Y CA 0.180 58.255 58.100 -0.042 0.000 1.467 51 Y CB 0.383 38.815 38.460 -0.047 0.000 1.262 51 Y HN 0.566 nan 8.280 nan 0.000 0.550 52 I N 1.963 122.587 120.570 0.091 0.000 2.614 52 I HA -0.181 3.985 4.170 -0.007 0.000 0.258 52 I C 2.033 178.111 176.117 -0.064 0.000 1.189 52 I CA 1.414 62.712 61.300 -0.004 0.000 1.462 52 I CB -1.227 36.745 38.000 -0.046 0.000 1.092 52 I HN 0.715 nan 8.210 nan 0.000 0.442 53 T N -0.831 113.657 114.554 -0.109 0.000 3.148 53 T HA 0.021 4.367 4.350 -0.007 0.000 0.253 53 T C 0.634 175.286 174.700 -0.080 0.000 1.134 53 T CA -0.206 61.764 62.100 -0.216 0.000 1.051 53 T CB -0.302 68.323 68.868 -0.404 0.000 0.959 53 T HN 0.567 nan 8.240 nan 0.000 0.525 54 Q N -0.410 119.389 119.800 -0.002 0.000 2.397 54 Q HA 0.724 5.060 4.340 -0.007 0.000 0.275 54 Q C -0.857 175.167 176.000 0.040 0.000 1.090 54 Q CA -1.420 54.392 55.803 0.016 0.000 0.809 54 Q CB 2.165 30.917 28.738 0.024 0.000 1.362 54 Q HN 0.193 nan 8.270 nan 0.000 0.431 55 G N 0.516 109.340 108.800 0.038 0.000 2.690 55 G HA2 0.588 4.544 3.960 -0.007 0.000 0.291 55 G HA3 0.588 4.544 3.960 -0.007 0.000 0.291 55 G C -1.591 173.357 174.900 0.079 0.000 1.403 55 G CA -0.647 44.491 45.100 0.064 0.000 0.864 55 G HN 0.464 nan 8.290 nan 0.000 0.480 56 V N 0.725 120.713 119.914 0.125 0.000 2.680 56 V HA 0.765 4.881 4.120 -0.007 0.000 0.309 56 V C -0.909 175.324 176.094 0.231 0.000 1.052 56 V CA -0.533 61.886 62.300 0.198 0.000 0.908 56 V CB 1.997 33.984 31.823 0.274 0.000 1.001 56 V HN 0.849 nan 8.190 nan 0.000 0.431 57 D N 0.898 121.472 120.400 0.289 0.000 2.665 57 D HA 0.691 5.327 4.640 -0.007 0.000 0.287 57 D C -0.810 175.665 176.300 0.293 0.000 1.266 57 D CA -0.008 54.158 54.000 0.278 0.000 0.830 57 D CB 2.640 43.535 40.800 0.159 0.000 1.356 57 D HN 0.716 nan 8.370 nan 0.000 0.437 58 S N -0.502 115.278 115.700 0.133 0.000 2.811 58 S HA 0.873 5.339 4.470 -0.007 0.000 0.311 58 S C -0.980 173.581 174.600 -0.065 0.000 1.152 58 S CA -0.615 57.508 58.200 -0.127 0.000 0.864 58 S CB 1.753 64.497 63.200 -0.761 0.000 1.226 58 S HN 0.393 nan 8.310 nan 0.000 0.541 59 S N -0.578 115.055 115.700 -0.112 0.000 2.537 59 S HA 0.550 5.016 4.470 -0.007 0.000 0.271 59 S C -2.187 172.442 174.600 0.047 0.000 1.148 59 S CA -0.618 57.597 58.200 0.025 0.000 0.868 59 S CB 0.743 63.943 63.200 0.000 0.000 1.115 59 S HN 0.744 nan 8.310 nan 0.000 0.461 60 H N 2.319 121.316 119.070 -0.121 0.000 2.502 60 H HA 0.463 5.008 4.556 -0.019 0.000 0.327 60 H C -0.128 175.153 175.328 -0.080 0.000 1.099 60 H CA -0.500 55.483 56.048 -0.109 0.000 1.323 60 H CB 0.699 30.412 29.762 -0.083 0.000 1.450 60 H HN 0.486 nan 8.280 nan 0.000 0.502 61 I N 4.802 125.378 120.570 0.011 0.000 2.260 61 I HA 0.019 4.185 4.170 -0.007 0.000 0.297 61 I C 0.646 176.770 176.117 0.011 0.000 1.143 61 I CA -0.471 60.828 61.300 -0.003 0.000 1.271 61 I CB -0.147 37.832 38.000 -0.035 0.000 1.461 61 I HN 0.391 nan 8.210 nan 0.000 0.530 62 V N 3.385 123.311 119.914 0.019 0.000 3.766 62 V HA 0.108 4.224 4.120 -0.007 0.000 0.286 62 V C 1.074 177.170 176.094 0.003 0.000 1.055 62 V CA -0.041 62.266 62.300 0.013 0.000 1.060 62 V CB 0.719 32.545 31.823 0.006 0.000 1.210 62 V HN 0.566 nan 8.190 nan 0.000 0.457 63 D N 1.457 121.858 120.400 0.001 0.000 1.711 63 D HA 0.031 4.667 4.640 -0.007 0.000 0.300 63 D C 1.340 177.639 176.300 -0.002 0.000 1.097 63 D CA 1.693 55.693 54.000 -0.001 0.000 0.964 63 D CB -0.877 39.922 40.800 -0.001 0.000 1.518 63 D HN 1.033 nan 8.370 nan 0.000 0.541 64 G N 1.202 110.000 108.800 -0.002 0.000 2.527 64 G HA2 0.070 4.026 3.960 -0.007 0.000 0.288 64 G HA3 0.070 4.026 3.960 -0.007 0.000 0.288 64 G C -0.059 174.840 174.900 -0.002 0.000 0.651 64 G CA 0.652 45.751 45.100 -0.002 0.000 2.096 64 G HN 0.187 nan 8.290 nan 0.000 0.520 65 K N 1.129 121.527 120.400 -0.002 0.000 2.571 65 K HA 0.128 4.444 4.320 -0.007 0.000 0.252 65 K C -0.164 176.435 176.600 -0.002 0.000 0.956 65 K CA -0.899 55.387 56.287 -0.002 0.000 0.822 65 K CB 2.191 34.690 32.500 -0.002 0.000 1.286 65 K HN 0.553 nan 8.250 nan 0.000 0.439 66 K N 1.112 121.512 120.400 -0.000 0.000 2.436 66 K HA 0.098 4.414 4.320 -0.007 0.000 0.275 66 K C 0.441 177.042 176.600 0.000 0.000 0.999 66 K CA -0.050 56.238 56.287 0.001 0.000 0.980 66 K CB 0.563 33.065 32.500 0.003 0.000 0.919 66 K HN 0.332 nan 8.250 nan 0.000 0.484 67 T N 1.163 115.717 114.554 0.000 0.000 2.915 67 T HA -0.148 4.197 4.350 -0.007 0.000 0.269 67 T C 1.506 176.209 174.700 0.005 0.000 1.071 67 T CA 1.293 63.393 62.100 -0.001 0.000 1.132 67 T CB -0.153 68.716 68.868 0.000 0.000 0.878 67 T HN 0.759 nan 8.240 nan 0.000 0.479 68 E N 1.185 121.389 120.200 0.007 0.000 2.038 68 E HA -0.225 4.121 4.350 -0.007 0.000 0.195 68 E C 2.226 178.833 176.600 0.011 0.000 1.000 68 E CA 1.383 57.789 56.400 0.011 0.000 0.803 68 E CB -0.125 29.581 29.700 0.010 0.000 0.750 68 E HN 0.612 nan 8.360 nan 0.000 0.448 69 E N 0.155 120.360 120.200 0.009 0.000 2.058 69 E HA -0.212 4.134 4.350 -0.007 0.000 0.194 69 E C 2.205 178.810 176.600 0.009 0.000 0.997 69 E CA 1.380 57.785 56.400 0.009 0.000 0.801 69 E CB -0.065 29.638 29.700 0.005 0.000 0.746 69 E HN 0.268 nan 8.360 nan 0.000 0.450 70 I N 1.601 122.173 120.570 0.004 0.000 2.163 70 I HA -0.254 3.912 4.170 -0.007 0.000 0.243 70 I C 2.227 178.348 176.117 0.006 0.000 1.085 70 I CA 1.544 62.845 61.300 0.001 0.000 1.347 70 I CB -1.370 36.625 38.000 -0.009 0.000 1.044 70 I HN 0.243 nan 8.210 nan 0.000 0.408 71 E N 0.567 120.775 120.200 0.012 0.000 2.150 71 E HA -0.190 4.155 4.350 -0.007 0.000 0.193 71 E C 2.109 178.727 176.600 0.031 0.000 0.985 71 E CA 0.677 57.092 56.400 0.025 0.000 0.814 71 E CB -0.019 29.699 29.700 0.030 0.000 0.752 71 E HN 0.357 nan 8.360 nan 0.000 0.466 72 K N 0.784 121.200 120.400 0.026 0.000 2.032 72 K HA -0.153 4.163 4.320 -0.007 0.000 0.209 72 K C 2.119 178.741 176.600 0.036 0.000 1.048 72 K CA 0.960 57.266 56.287 0.031 0.000 0.927 72 K CB -0.387 32.128 32.500 0.026 0.000 0.712 72 K HN 0.157 nan 8.250 nan 0.000 0.441 73 I N 1.156 121.742 120.570 0.026 0.000 2.113 73 I HA -0.217 3.949 4.170 -0.007 0.000 0.238 73 I C 2.495 178.632 176.117 0.034 0.000 1.070 73 I CA 1.439 62.754 61.300 0.024 0.000 1.332 73 I CB -1.796 36.210 38.000 0.011 0.000 1.044 73 I HN 0.033 nan 8.210 nan 0.000 0.402 74 A N 0.589 123.428 122.820 0.032 0.000 1.892 74 A HA -0.260 4.056 4.320 -0.007 0.000 0.218 74 A C 2.454 180.082 177.584 0.073 0.000 1.188 74 A CA 2.884 54.950 52.037 0.048 0.000 0.631 74 A CB -1.355 17.669 19.000 0.041 0.000 0.822 74 A HN 0.474 nan 8.150 nan 0.000 0.447 75 T N -0.737 113.857 114.554 0.066 0.000 2.759 75 T HA -0.154 4.192 4.350 -0.007 0.000 0.269 75 T C 1.952 176.705 174.700 0.090 0.000 1.042 75 T CA 1.774 63.915 62.100 0.069 0.000 1.140 75 T CB -0.158 68.742 68.868 0.053 0.000 0.864 75 T HN 0.641 nan 8.240 nan 0.000 0.455 76 K N 0.730 121.185 120.400 0.092 0.000 2.031 76 K HA -0.005 4.311 4.320 -0.007 0.000 0.205 76 K C 2.507 179.175 176.600 0.112 0.000 1.049 76 K CA 0.897 57.262 56.287 0.130 0.000 0.939 76 K CB -0.009 32.548 32.500 0.095 0.000 0.717 76 K HN 0.169 nan 8.250 nan 0.000 0.438 77 R N 0.086 120.625 120.500 0.065 0.000 2.105 77 R HA -0.114 4.222 4.340 -0.007 0.000 0.239 77 R C 2.365 178.716 176.300 0.085 0.000 1.135 77 R CA 1.300 57.430 56.100 0.050 0.000 0.967 77 R CB -0.356 29.971 30.300 0.045 0.000 0.861 77 R HN 0.256 nan 8.270 nan 0.000 0.442 78 A N 0.357 123.240 122.820 0.104 0.000 1.902 78 A HA -0.145 4.170 4.320 -0.007 0.000 0.217 78 A C 2.116 179.769 177.584 0.115 0.000 1.181 78 A CA 1.895 53.997 52.037 0.109 0.000 0.623 78 A CB -0.708 18.352 19.000 0.100 0.000 0.818 78 A HN 0.280 nan 8.150 nan 0.000 0.443 79 T N 0.091 114.736 114.554 0.152 0.000 2.867 79 T HA -0.018 4.327 4.350 -0.007 0.000 0.268 79 T C 1.716 176.594 174.700 0.296 0.000 1.057 79 T CA 1.304 63.527 62.100 0.206 0.000 1.136 79 T CB -0.324 68.697 68.868 0.256 0.000 0.874 79 T HN 0.430 nan 8.240 nan 0.000 0.466 80 I N 0.391 121.108 120.570 0.244 0.000 2.353 80 I HA -0.078 4.088 4.170 -0.007 0.000 0.248 80 I C 2.692 178.867 176.117 0.098 0.000 1.119 80 I CA 0.848 62.234 61.300 0.143 0.000 1.417 80 I CB -0.111 37.858 38.000 -0.053 0.000 1.078 80 I HN -0.005 nan 8.210 nan 0.000 0.421 81 R N 0.305 120.854 120.500 0.083 0.000 2.152 81 R HA -0.099 4.237 4.340 -0.007 0.000 0.232 81 R C 2.101 178.436 176.300 0.058 0.000 1.117 81 R CA 0.940 57.076 56.100 0.061 0.000 0.981 81 R CB -0.770 29.574 30.300 0.073 0.000 0.870 81 R HN 0.188 nan 8.270 nan 0.000 0.451 82 V N 0.030 119.991 119.914 0.079 0.000 2.323 82 V HA -0.178 3.938 4.120 -0.007 0.000 0.244 82 V C 2.232 178.358 176.094 0.055 0.000 1.041 82 V CA 1.787 64.121 62.300 0.056 0.000 1.025 82 V CB -0.755 31.106 31.823 0.063 0.000 0.656 82 V HN 0.405 nan 8.190 nan 0.000 0.451 83 A N -0.614 122.268 122.820 0.104 0.000 1.892 83 A HA -0.337 3.979 4.320 -0.007 0.000 0.218 83 A C 2.147 179.748 177.584 0.028 0.000 1.188 83 A CA 2.253 54.351 52.037 0.101 0.000 0.631 83 A CB -0.579 18.534 19.000 0.188 0.000 0.822 83 A HN 0.639 nan 8.150 nan 0.000 0.447 84 Q N -0.437 119.359 119.800 -0.007 0.000 2.124 84 Q HA -0.171 4.165 4.340 -0.007 0.000 0.202 84 Q C 1.810 177.726 176.000 -0.139 0.000 0.977 84 Q CA 1.390 57.127 55.803 -0.111 0.000 0.850 84 Q CB -0.242 28.423 28.738 -0.121 0.000 0.901 84 Q HN 0.662 nan 8.270 nan 0.000 0.429 85 N N 0.639 119.318 118.700 -0.035 0.000 2.166 85 N HA -0.110 4.626 4.740 -0.007 0.000 0.186 85 N C 1.782 177.295 175.510 0.006 0.000 1.019 85 N CA 1.053 54.111 53.050 0.014 0.000 0.856 85 N CB -0.137 38.361 38.487 0.019 0.000 0.993 85 N HN 0.277 nan 8.380 nan 0.000 0.426 86 I N 0.543 121.103 120.570 -0.016 0.000 2.202 86 I HA -0.204 3.962 4.170 -0.007 0.000 0.242 86 I C 2.131 178.248 176.117 0.000 0.000 1.091 86 I CA 0.697 61.988 61.300 -0.016 0.000 1.368 86 I CB -0.308 37.687 38.000 -0.009 0.000 1.058 86 I HN -0.115 nan 8.210 nan 0.000 0.410 87 V N 0.499 120.407 119.914 -0.011 0.000 2.282 87 V HA -0.377 3.739 4.120 -0.007 0.000 0.249 87 V C 2.342 178.410 176.094 -0.043 0.000 1.057 87 V CA 2.259 64.555 62.300 -0.005 0.000 1.032 87 V CB -1.035 30.768 31.823 -0.034 0.000 0.645 87 V HN 0.465 nan 8.190 nan 0.000 0.447 88 H N -0.507 118.518 119.070 -0.076 0.000 2.319 88 H HA -0.230 4.322 4.556 -0.007 0.000 0.299 88 H C 2.425 177.679 175.328 -0.124 0.000 1.092 88 H CA 1.734 57.713 56.048 -0.116 0.000 1.302 88 H CB 0.078 29.798 29.762 -0.070 0.000 1.373 88 H HN 0.232 nan 8.280 nan 0.000 0.497 89 K N 1.200 121.636 120.400 0.059 0.000 2.103 89 K HA -0.125 4.191 4.320 -0.007 0.000 0.207 89 K C 1.955 178.548 176.600 -0.011 0.000 1.048 89 K CA 1.071 57.362 56.287 0.008 0.000 0.930 89 K CB -0.355 32.147 32.500 0.003 0.000 0.716 89 K HN 0.259 nan 8.250 nan 0.000 0.444 90 L N 0.189 121.402 121.223 -0.016 0.000 2.093 90 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 90 L C 2.281 179.091 176.870 -0.099 0.000 1.085 90 L CA 1.356 56.204 54.840 0.013 0.000 0.755 90 L CB -0.383 41.738 42.059 0.104 0.000 0.904 90 L HN 0.159 nan 8.230 nan 0.000 0.435 91 K N 0.320 120.471 120.400 -0.415 0.000 2.009 91 K HA -0.203 4.112 4.320 -0.007 0.000 0.210 91 K C 1.978 178.483 176.600 -0.159 0.000 1.049 91 K CA 1.633 57.519 56.287 -0.668 0.000 0.929 91 K CB -0.203 31.917 32.500 -0.634 0.000 0.714 91 K HN 0.342 nan 8.250 nan 0.000 0.440 92 E N 0.532 120.668 120.200 -0.107 0.000 2.130 92 E HA -0.227 4.119 4.350 -0.007 0.000 0.196 92 E C 2.061 178.664 176.600 0.005 0.000 0.998 92 E CA 1.163 57.536 56.400 -0.045 0.000 0.806 92 E CB -0.163 29.507 29.700 -0.049 0.000 0.738 92 E HN 0.363 nan 8.360 nan 0.000 0.459 93 A N 0.806 123.646 122.820 0.034 0.000 1.898 93 A HA -0.202 4.114 4.320 -0.007 0.000 0.216 93 A C 2.040 179.702 177.584 0.131 0.000 1.181 93 A CA 1.316 53.397 52.037 0.073 0.000 0.620 93 A CB -0.716 18.336 19.000 0.088 0.000 0.819 93 A HN 0.401 nan 8.150 nan 0.000 0.442 94 Y N -0.291 120.037 120.300 0.047 0.000 2.293 94 Y HA -0.084 4.462 4.550 -0.006 0.000 0.291 94 Y C 1.773 177.713 175.900 0.067 0.000 1.137 94 Y CA 1.256 59.421 58.100 0.107 0.000 1.202 94 Y CB -0.072 38.553 38.460 0.275 0.000 0.990 94 Y HN 0.185 nan 8.280 nan 0.000 0.537 95 L N -0.244 120.989 121.223 0.017 0.000 2.313 95 L HA 0.026 4.362 4.340 -0.007 0.000 0.214 95 L C 1.378 178.198 176.870 -0.084 0.000 1.119 95 L CA 0.946 55.736 54.840 -0.084 0.000 0.809 95 L CB -1.377 40.672 42.059 -0.017 0.000 0.933 95 L HN 0.150 nan 8.230 nan 0.000 0.449 96 S N -0.295 115.379 115.700 -0.044 0.000 2.563 96 S HA -0.110 4.356 4.470 -0.007 0.000 0.284 96 S C 1.557 176.128 174.600 -0.049 0.000 1.331 96 S CA -0.023 58.157 58.200 -0.034 0.000 1.047 96 S CB 0.562 63.757 63.200 -0.008 0.000 0.859 96 S HN 0.337 nan 8.310 nan 0.000 0.514 97 K N 1.439 121.817 120.400 -0.036 0.000 2.209 97 K HA -0.094 4.222 4.320 -0.007 0.000 0.204 97 K C 1.660 178.244 176.600 -0.026 0.000 1.048 97 K CA 1.726 57.992 56.287 -0.035 0.000 0.940 97 K CB -0.462 32.024 32.500 -0.025 0.000 0.729 97 K HN 0.831 nan 8.250 nan 0.000 0.451 98 T N -1.786 112.759 114.554 -0.015 0.000 3.129 98 T HA -0.001 4.345 4.350 -0.007 0.000 0.251 98 T C 0.391 175.092 174.700 0.001 0.000 1.117 98 T CA -0.355 61.742 62.100 -0.004 0.000 1.034 98 T CB -0.477 68.394 68.868 0.006 0.000 0.968 98 T HN 0.146 nan 8.240 nan 0.000 0.526 99 N N 1.529 120.222 118.700 -0.012 0.000 2.454 99 N HA 0.054 4.790 4.740 -0.007 0.000 0.260 99 N C 0.983 176.496 175.510 0.005 0.000 1.218 99 N CA -0.114 52.936 53.050 -0.001 0.000 0.904 99 N CB 0.549 38.999 38.487 -0.061 0.000 1.065 99 N HN 0.280 nan 8.380 nan 0.000 0.462 100 R N 2.964 123.488 120.500 0.040 0.000 2.335 100 R HA 0.257 4.593 4.340 -0.007 0.000 0.210 100 R C 0.084 176.421 176.300 0.061 0.000 0.892 100 R CA -0.240 55.883 56.100 0.039 0.000 1.048 100 R CB 0.198 30.522 30.300 0.040 0.000 1.067 100 R HN 0.546 nan 8.270 nan 0.000 0.524 101 I N 3.037 123.672 120.570 0.108 0.000 2.664 101 I HA -0.077 4.089 4.170 -0.007 0.000 0.284 101 I C 1.104 177.310 176.117 0.149 0.000 1.154 101 I CA 0.305 61.698 61.300 0.156 0.000 1.402 101 I CB 0.577 38.747 38.000 0.283 0.000 1.395 101 I HN -0.084 nan 8.210 nan 0.000 0.545 102 K N 4.746 125.206 120.400 0.100 0.000 2.243 102 K HA -0.009 4.307 4.320 -0.007 0.000 0.201 102 K C 0.795 177.454 176.600 0.098 0.000 1.051 102 K CA 0.419 56.753 56.287 0.078 0.000 0.970 102 K CB -0.034 32.494 32.500 0.047 0.000 0.755 102 K HN 0.607 nan 8.250 nan 0.000 0.465 103 Q N 2.048 121.907 119.800 0.098 0.000 2.364 103 Q HA -0.011 4.325 4.340 -0.007 0.000 0.267 103 Q C -0.411 175.663 176.000 0.123 0.000 0.999 103 Q CA 0.163 56.007 55.803 0.068 0.000 0.886 103 Q CB 0.647 29.390 28.738 0.009 0.000 1.243 103 Q HN -0.100 nan 8.270 nan 0.000 0.415 104 K N 4.983 125.434 120.400 0.085 0.000 2.338 104 K HA 0.140 4.456 4.320 -0.007 0.000 0.290 104 K C -0.834 175.768 176.600 0.003 0.000 1.069 104 K CA -0.356 56.005 56.287 0.123 0.000 0.941 104 K CB 0.330 32.876 32.500 0.077 0.000 1.023 104 K HN 0.487 nan 8.250 nan 0.000 0.477 105 I N 4.847 125.375 120.570 -0.070 0.000 2.339 105 I HA 0.098 4.264 4.170 -0.007 0.000 0.290 105 I C 0.866 176.850 176.117 -0.223 0.000 0.994 105 I CA -0.568 60.469 61.300 -0.438 0.000 1.191 105 I CB 0.791 38.100 38.000 -1.151 0.000 1.343 105 I HN 0.669 nan 8.210 nan 0.000 0.458 106 T N 1.537 115.990 114.554 -0.168 0.000 2.847 106 T HA 0.194 4.540 4.350 -0.007 0.000 0.279 106 T C 1.000 175.765 174.700 0.110 0.000 0.984 106 T CA -0.438 61.669 62.100 0.012 0.000 0.988 106 T CB 1.340 70.208 68.868 0.000 0.000 1.040 106 T HN 0.509 nan 8.240 nan 0.000 0.528 107 N N 0.265 119.085 118.700 0.201 0.000 2.188 107 N HA -0.067 4.669 4.740 -0.007 0.000 0.184 107 N C 0.440 176.054 175.510 0.173 0.000 1.018 107 N CA 0.989 54.199 53.050 0.266 0.000 0.858 107 N CB -0.338 38.249 38.487 0.167 0.000 0.989 107 N HN 0.675 nan 8.380 nan 0.000 0.426 111 I N 0.728 121.383 120.570 0.142 0.000 2.252 111 I HA -0.194 3.972 4.170 -0.007 0.000 0.245 111 I C 1.326 177.460 176.117 0.028 0.000 1.102 111 I CA 1.214 62.551 61.300 0.062 0.000 1.385 111 I CB -0.384 37.640 38.000 0.041 0.000 1.064 111 I HN 0.180 nan 8.210 nan 0.000 0.414 115 Q N 1.184 121.023 119.800 0.064 0.000 1.967 115 Q HA -0.018 4.318 4.340 -0.007 0.000 0.202 115 Q C -0.896 175.188 176.000 0.141 0.000 0.985 115 Q CA 2.198 58.057 55.803 0.093 0.000 0.839 115 Q CB -1.057 27.707 28.738 0.043 0.000 0.906 115 Q HN 0.384 nan 8.270 nan 0.000 0.423 116 P HA -0.129 nan 4.420 nan 0.000 0.219 116 P C 1.536 178.901 177.300 0.107 0.000 1.146 116 P CA 1.152 64.307 63.100 0.091 0.000 0.808 116 P CB -0.177 31.559 31.700 0.060 0.000 0.779 117 I N -1.651 118.987 120.570 0.112 0.000 2.233 117 I HA -0.244 3.921 4.170 -0.007 0.000 0.243 117 I C 2.727 178.924 176.117 0.133 0.000 1.093 117 I CA 1.350 62.716 61.300 0.110 0.000 1.380 117 I CB -0.736 37.320 38.000 0.093 0.000 1.067 117 I HN -0.121 nan 8.210 nan 0.000 0.413 118 Y N 2.160 122.489 120.300 0.048 0.000 2.165 118 Y HA -0.319 4.226 4.550 -0.009 0.000 0.286 118 Y C 2.168 178.100 175.900 0.053 0.000 1.155 118 Y CA 1.835 59.964 58.100 0.049 0.000 1.164 118 Y CB -0.327 38.153 38.460 0.032 0.000 0.978 118 Y HN 0.203 nan 8.280 nan 0.000 0.513 119 D N -0.698 119.771 120.400 0.115 0.000 2.218 119 D HA -0.149 4.487 4.640 -0.007 0.000 0.204 119 D C 2.279 178.562 176.300 -0.028 0.000 0.976 119 D CA 1.556 55.575 54.000 0.031 0.000 0.853 119 D CB -0.348 40.511 40.800 0.099 0.000 0.939 119 D HN 0.511 nan 8.370 nan 0.000 0.481 120 S N -0.521 115.188 115.700 0.016 0.000 2.558 120 S HA 0.061 4.527 4.470 -0.007 0.000 0.217 120 S C 1.195 175.811 174.600 0.027 0.000 0.975 120 S CA -0.295 57.932 58.200 0.045 0.000 0.912 120 S CB -0.109 63.186 63.200 0.158 0.000 0.776 120 S HN 0.076 nan 8.310 nan 0.000 0.526 124 V N 0.880 120.792 119.914 -0.004 0.000 2.389 124 V HA 0.317 4.433 4.120 -0.007 0.000 0.264 124 V C -0.728 175.361 176.094 -0.009 0.000 1.049 124 V CA -0.024 62.276 62.300 0.002 0.000 0.932 124 V CB 0.337 32.156 31.823 -0.006 0.000 1.011 124 V HN 0.205 nan 8.190 nan 0.000 0.475 125 D N 6.178 126.569 120.400 -0.015 0.000 2.210 125 D HA 0.262 4.898 4.640 -0.007 0.000 0.249 125 D C 0.062 176.337 176.300 -0.042 0.000 1.078 125 D CA -0.201 53.783 54.000 -0.026 0.000 0.875 125 D CB 1.357 42.139 40.800 -0.031 0.000 1.175 125 D HN 0.553 nan 8.370 nan 0.000 0.440 126 R N 2.839 123.316 120.500 -0.039 0.000 2.248 126 R HA 0.173 4.509 4.340 -0.007 0.000 0.337 126 R C 0.694 176.943 176.300 -0.085 0.000 1.085 126 R CA -0.270 55.797 56.100 -0.057 0.000 0.934 126 R CB 0.080 30.365 30.300 -0.026 0.000 1.034 126 R HN 0.452 nan 8.270 nan 0.000 0.465 127 L N 3.089 124.220 121.223 -0.154 0.000 2.446 127 L HA 0.296 4.632 4.340 -0.007 0.000 0.219 127 L C 1.076 177.813 176.870 -0.222 0.000 1.116 127 L CA 0.411 55.144 54.840 -0.178 0.000 0.844 127 L CB 0.369 42.298 42.059 -0.217 0.000 0.970 127 L HN 0.800 nan 8.230 nan 0.000 0.457 128 G N -0.319 108.308 108.800 -0.288 0.000 2.506 128 G HA2 0.629 4.585 3.960 -0.007 0.000 0.292 128 G HA3 0.629 4.585 3.960 -0.007 0.000 0.292 128 G C -1.752 173.140 174.900 -0.014 0.000 1.425 128 G CA -0.432 44.563 45.100 -0.176 0.000 0.788 128 G HN -0.120 nan 8.290 nan 0.000 0.490 129 I N -0.098 120.669 120.570 0.327 0.000 2.775 129 I HA 0.430 4.596 4.170 -0.007 0.000 0.295 129 I C -1.860 174.611 176.117 0.591 0.000 1.287 129 I CA -0.817 60.733 61.300 0.417 0.000 1.029 129 I CB 2.898 41.028 38.000 0.216 0.000 1.282 129 I HN 0.651 nan 8.210 nan 0.000 0.426 130 Y N 6.940 127.505 120.300 0.442 0.000 2.361 130 Y HA 0.666 5.221 4.550 0.009 0.000 0.328 130 Y C -1.816 174.231 175.900 0.245 0.000 1.044 130 Y CA -0.966 57.298 58.100 0.275 0.000 1.085 130 Y CB 1.180 39.703 38.460 0.105 0.000 1.194 130 Y HN 0.375 nan 8.280 nan 0.000 0.438 131 I N 5.990 126.327 120.570 -0.388 0.000 2.315 131 I HA 0.216 4.382 4.170 -0.007 0.000 0.291 131 I C 0.112 175.776 176.117 -0.755 0.000 1.006 131 I CA -0.486 60.544 61.300 -0.451 0.000 1.265 131 I CB 0.932 38.817 38.000 -0.192 0.000 1.387 131 I HN 0.639 nan 8.210 nan 0.000 0.475 132 N N 8.977 127.282 118.700 -0.658 0.000 2.421 132 N HA 0.132 4.867 4.740 -0.007 0.000 0.260 132 N C -1.891 173.502 175.510 -0.195 0.000 1.173 132 N CA -1.574 51.245 53.050 -0.383 0.000 0.960 132 N CB 1.061 39.481 38.487 -0.113 0.000 1.273 132 N HN 0.259 nan 8.380 nan 0.000 0.497 133 P HA -0.161 nan 4.420 nan 0.000 0.217 133 P C 1.308 178.582 177.300 -0.044 0.000 1.148 133 P CA 0.870 63.931 63.100 -0.064 0.000 0.828 133 P CB 0.270 31.959 31.700 -0.018 0.000 0.783 134 N N 0.458 119.144 118.700 -0.023 0.000 2.004 134 N HA -0.145 4.591 4.740 -0.007 0.000 0.196 134 N C 0.989 176.478 175.510 -0.035 0.000 1.064 134 N CA 1.779 54.822 53.050 -0.012 0.000 0.855 134 N CB -0.605 37.890 38.487 0.012 0.000 1.056 134 N HN 0.113 nan 8.380 nan 0.000 0.423 135 N N 0.758 119.421 118.700 -0.061 0.000 2.295 135 N HA -0.017 4.719 4.740 -0.007 0.000 0.221 135 N C -0.587 174.832 175.510 -0.151 0.000 1.129 135 N CA 0.146 53.143 53.050 -0.088 0.000 0.836 135 N CB 0.015 38.445 38.487 -0.094 0.000 1.040 135 N HN 0.137 nan 8.380 nan 0.000 0.494 136 E N -0.018 120.099 120.200 -0.138 0.000 2.494 136 E HA -0.254 4.092 4.350 -0.007 0.000 0.249 136 E C -0.684 175.765 176.600 -0.251 0.000 1.184 136 E CA 0.736 57.042 56.400 -0.157 0.000 0.727 136 E CB -1.438 28.203 29.700 -0.099 0.000 1.281 136 E HN 0.771 nan 8.360 nan 0.000 0.405 137 E N 0.382 120.368 120.200 -0.356 0.000 2.227 137 E HA 0.357 4.703 4.350 -0.007 0.000 0.282 137 E C -0.537 175.754 176.600 -0.515 0.000 1.015 137 E CA -0.434 55.638 56.400 -0.547 0.000 0.823 137 E CB 1.464 30.738 29.700 -0.710 0.000 1.081 137 E HN 0.055 nan 8.360 nan 0.000 0.396 138 V N 5.412 125.051 119.914 -0.458 0.000 2.435 138 V HA 0.530 4.645 4.120 -0.007 0.000 0.290 138 V C -1.361 174.530 176.094 -0.338 0.000 1.030 138 V CA -0.453 61.662 62.300 -0.309 0.000 0.881 138 V CB 0.613 32.355 31.823 -0.134 0.000 0.983 138 V HN 0.572 nan 8.190 nan 0.000 0.445 139 F N 4.656 124.673 119.950 0.111 0.000 2.458 139 F HA 0.882 5.415 4.527 0.010 0.000 0.330 139 F C 0.593 176.583 175.800 0.315 0.000 1.082 139 F CA 0.003 58.157 58.000 0.256 0.000 0.995 139 F CB 2.094 41.337 39.000 0.404 0.000 1.170 139 F HN 0.815 nan 8.300 nan 0.000 0.478 140 A N 2.488 125.568 122.820 0.434 0.000 2.401 140 A HA 0.813 5.129 4.320 -0.007 0.000 0.310 140 A C -2.016 175.623 177.584 0.091 0.000 1.075 140 A CA -0.672 51.498 52.037 0.221 0.000 0.746 140 A CB 1.603 20.677 19.000 0.123 0.000 1.277 140 A HN 0.721 nan 8.150 nan 0.000 0.425 141 L N 3.191 124.279 121.223 -0.224 0.000 2.343 141 L HA 0.748 5.083 4.340 -0.007 0.000 0.278 141 L C -0.502 176.221 176.870 -0.246 0.000 0.996 141 L CA -0.410 54.189 54.840 -0.401 0.000 0.831 141 L CB 1.531 42.878 42.059 -1.186 0.000 1.232 141 L HN 0.974 nan 8.230 nan 0.000 0.413 142 V N 2.636 122.480 119.914 -0.116 0.000 3.113 142 V HA 0.775 4.891 4.120 -0.007 0.000 0.316 142 V C -0.754 175.308 176.094 -0.053 0.000 1.125 142 V CA -0.909 61.349 62.300 -0.070 0.000 1.026 142 V CB 2.021 33.838 31.823 -0.010 0.000 1.080 142 V HN 0.941 nan 8.190 nan 0.000 0.444 143 R N 1.169 121.645 120.500 -0.040 0.000 2.508 143 R HA 0.703 5.039 4.340 -0.007 0.000 0.283 143 R C -0.781 175.519 176.300 -0.000 0.000 1.120 143 R CA -0.067 56.013 56.100 -0.035 0.000 0.958 143 R CB 1.765 32.023 30.300 -0.069 0.000 1.215 143 R HN 1.355 nan 8.270 nan 0.000 0.427 144 A N 3.836 126.681 122.820 0.041 0.000 2.362 144 A HA 0.317 4.633 4.320 -0.007 0.000 0.276 144 A C 0.509 178.220 177.584 0.212 0.000 1.153 144 A CA -0.514 51.607 52.037 0.141 0.000 0.813 144 A CB 0.631 19.780 19.000 0.248 0.000 1.081 144 A HN 0.792 nan 8.150 nan 0.000 0.507 145 R N 2.122 122.728 120.500 0.178 0.000 2.128 145 R HA 0.156 4.492 4.340 -0.007 0.000 0.211 145 R C 1.022 177.493 176.300 0.284 0.000 1.067 145 R CA 1.174 57.376 56.100 0.171 0.000 1.010 145 R CB -0.259 30.079 30.300 0.063 0.000 0.922 145 R HN 0.800 nan 8.270 nan 0.000 0.457 146 G N -0.033 108.860 108.800 0.155 0.000 2.870 146 G HA2 0.549 4.505 3.960 -0.007 0.000 0.299 146 G HA3 0.549 4.505 3.960 -0.007 0.000 0.299 146 G C -1.526 173.203 174.900 -0.285 0.000 1.324 146 G CA -0.564 44.471 45.100 -0.109 0.000 0.808 146 G HN 0.087 nan 8.290 nan 0.000 0.535 147 F N -1.199 118.377 119.950 -0.624 0.000 2.665 147 F HA 0.625 5.148 4.527 -0.008 0.000 0.308 147 F C -1.715 173.908 175.800 -0.295 0.000 1.112 147 F CA -1.668 56.048 58.000 -0.473 0.000 0.972 147 F CB 1.829 40.441 39.000 -0.646 0.000 1.295 147 F HN 0.379 nan 8.300 nan 0.000 0.440 148 D N 3.591 123.805 120.400 -0.309 0.000 2.374 148 D HA 0.102 4.738 4.640 -0.007 0.000 0.240 148 D C 0.956 177.044 176.300 -0.354 0.000 1.229 148 D CA 0.142 53.937 54.000 -0.342 0.000 0.895 148 D CB 1.226 41.933 40.800 -0.155 0.000 1.046 148 D HN 0.838 nan 8.370 nan 0.000 0.498 149 K N 3.356 123.388 120.400 -0.613 0.000 2.015 149 K HA -0.219 4.097 4.320 -0.007 0.000 0.216 149 K C 0.713 177.262 176.600 -0.085 0.000 1.052 149 K CA 1.522 57.596 56.287 -0.355 0.000 0.937 149 K CB 0.150 32.441 32.500 -0.348 0.000 0.719 149 K HN 0.386 nan 8.250 nan 0.000 0.446 150 D N 0.164 120.505 120.400 -0.099 0.000 2.123 150 D HA -0.161 4.475 4.640 -0.007 0.000 0.196 150 D C 1.825 178.122 176.300 -0.004 0.000 0.992 150 D CA 1.402 55.380 54.000 -0.036 0.000 0.833 150 D CB -0.264 40.505 40.800 -0.052 0.000 0.954 150 D HN 0.423 nan 8.370 nan 0.000 0.455 151 A N 0.806 123.613 122.820 -0.022 0.000 1.902 151 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 151 A C 2.188 179.803 177.584 0.052 0.000 1.181 151 A CA 1.067 53.109 52.037 0.007 0.000 0.623 151 A CB -0.672 18.321 19.000 -0.011 0.000 0.818 151 A HN 0.246 nan 8.150 nan 0.000 0.443 152 L N -0.087 121.186 121.223 0.085 0.000 2.056 152 L HA -0.076 4.260 4.340 -0.007 0.000 0.207 152 L C 2.511 179.450 176.870 0.115 0.000 1.078 152 L CA 2.567 57.487 54.840 0.133 0.000 0.749 152 L CB -0.636 41.574 42.059 0.251 0.000 0.901 152 L HN 0.287 nan 8.230 nan 0.000 0.433 153 S N -0.582 115.192 115.700 0.124 0.000 2.356 153 S HA -0.233 4.233 4.470 -0.007 0.000 0.223 153 S C 1.882 176.632 174.600 0.249 0.000 1.032 153 S CA 1.468 59.770 58.200 0.169 0.000 1.005 153 S CB -0.386 62.922 63.200 0.181 0.000 0.867 153 S HN 0.553 nan 8.310 nan 0.000 0.449 154 E N 0.693 120.989 120.200 0.160 0.000 2.085 154 E HA -0.141 4.205 4.350 -0.007 0.000 0.194 154 E C 2.219 178.891 176.600 0.120 0.000 0.994 154 E CA 1.074 57.552 56.400 0.129 0.000 0.801 154 E CB -0.384 29.346 29.700 0.051 0.000 0.743 154 E HN 0.539 nan 8.360 nan 0.000 0.453 155 G N 0.914 109.767 108.800 0.088 0.000 2.422 155 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.218 155 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.218 155 G C 1.559 176.487 174.900 0.045 0.000 1.146 155 G CA 0.481 45.618 45.100 0.063 0.000 0.769 155 G HN 0.168 nan 8.290 nan 0.000 0.547 156 L N -0.640 120.602 121.223 0.033 0.000 2.056 156 L HA -0.023 4.313 4.340 -0.007 0.000 0.207 156 L C 2.612 179.432 176.870 -0.084 0.000 1.078 156 L CA 1.054 55.865 54.840 -0.048 0.000 0.749 156 L CB -0.545 41.459 42.059 -0.092 0.000 0.901 156 L HN 0.214 nan 8.230 nan 0.000 0.433 157 H N -0.261 118.806 119.070 -0.004 0.000 2.489 157 H HA -0.023 4.529 4.556 -0.007 0.000 0.293 157 H C 1.008 176.330 175.328 -0.011 0.000 1.066 157 H CA 0.720 56.764 56.048 -0.008 0.000 1.305 157 H CB 0.021 29.781 29.762 -0.003 0.000 1.386 157 H HN 0.230 nan 8.280 nan 0.000 0.551 161 L N 2.086 123.240 121.223 -0.115 0.000 2.312 161 L HA 0.449 4.785 4.340 -0.007 0.000 0.281 161 L C 0.178 176.963 176.870 -0.142 0.000 1.070 161 L CA -0.730 54.020 54.840 -0.150 0.000 0.805 161 L CB 0.516 42.458 42.059 -0.196 0.000 1.174 161 L HN 0.154 nan 8.230 nan 0.000 0.434 162 D N 1.793 122.137 120.400 -0.094 0.000 2.429 162 D HA -0.086 4.550 4.640 -0.007 0.000 0.233 162 D C 0.882 177.137 176.300 -0.075 0.000 1.202 162 D CA 0.313 54.281 54.000 -0.053 0.000 0.879 162 D CB 0.581 41.367 40.800 -0.024 0.000 1.212 162 D HN 0.444 nan 8.370 nan 0.000 0.465 163 N N 0.571 119.267 118.700 -0.007 0.000 2.166 163 N HA -0.158 4.578 4.740 -0.007 0.000 0.186 163 N C 1.483 177.000 175.510 0.013 0.000 1.019 163 N CA 0.651 53.722 53.050 0.036 0.000 0.856 163 N CB -0.087 38.467 38.487 0.111 0.000 0.993 163 N HN 0.469 nan 8.380 nan 0.000 0.426 164 Q N 0.345 120.153 119.800 0.014 0.000 2.050 164 Q HA -0.073 4.263 4.340 -0.007 0.000 0.202 164 Q C 1.838 177.845 176.000 0.012 0.000 0.980 164 Q CA 1.615 57.431 55.803 0.022 0.000 0.840 164 Q CB -0.111 28.644 28.738 0.029 0.000 0.898 164 Q HN 0.393 nan 8.270 nan 0.000 0.424 165 A N 0.066 122.878 122.820 -0.012 0.000 1.877 165 A HA -0.143 4.173 4.320 -0.007 0.000 0.216 165 A C 2.260 179.815 177.584 -0.048 0.000 1.186 165 A CA 1.613 53.635 52.037 -0.025 0.000 0.620 165 A CB -0.885 18.073 19.000 -0.070 0.000 0.822 165 A HN 0.296 nan 8.150 nan 0.000 0.443 166 V N -0.273 119.575 119.914 -0.110 0.000 2.252 166 V HA -0.266 3.850 4.120 -0.007 0.000 0.249 166 V C 2.833 178.913 176.094 -0.023 0.000 1.056 166 V CA 2.467 64.686 62.300 -0.133 0.000 1.022 166 V CB -0.993 30.617 31.823 -0.355 0.000 0.641 166 V HN 0.681 nan 8.190 nan 0.000 0.445 167 S N -0.423 115.281 115.700 0.007 0.000 2.359 167 S HA -0.201 4.265 4.470 -0.007 0.000 0.223 167 S C 1.901 176.534 174.600 0.054 0.000 1.039 167 S CA 2.171 60.400 58.200 0.048 0.000 1.042 167 S CB -0.391 62.840 63.200 0.052 0.000 0.915 167 S HN 0.500 nan 8.310 nan 0.000 0.439 168 I N 1.116 121.715 120.570 0.049 0.000 2.202 168 I HA -0.167 3.999 4.170 -0.007 0.000 0.242 168 I C 2.307 178.466 176.117 0.070 0.000 1.091 168 I CA 1.022 62.360 61.300 0.064 0.000 1.368 168 I CB -0.411 37.633 38.000 0.073 0.000 1.058 168 I HN 0.308 nan 8.210 nan 0.000 0.410 169 L N 0.030 121.287 121.223 0.058 0.000 2.012 169 L HA -0.234 4.101 4.340 -0.007 0.000 0.210 169 L C 2.618 179.526 176.870 0.065 0.000 1.073 169 L CA 1.230 56.107 54.840 0.061 0.000 0.748 169 L CB -0.660 41.419 42.059 0.032 0.000 0.891 169 L HN 0.093 nan 8.230 nan 0.000 0.431 170 V N -0.058 119.903 119.914 0.077 0.000 2.407 170 V HA -0.300 3.815 4.120 -0.007 0.000 0.248 170 V C 2.726 178.908 176.094 0.146 0.000 1.055 170 V CA 1.777 64.154 62.300 0.130 0.000 1.049 170 V CB -0.852 31.060 31.823 0.148 0.000 0.662 170 V HN 0.498 nan 8.190 nan 0.000 0.455 171 A N -0.516 122.371 122.820 0.113 0.000 1.902 171 A HA -0.195 4.121 4.320 -0.007 0.000 0.217 171 A C 2.320 179.965 177.584 0.102 0.000 1.181 171 A CA 1.605 53.709 52.037 0.111 0.000 0.623 171 A CB -0.390 18.661 19.000 0.085 0.000 0.818 171 A HN 0.399 nan 8.150 nan 0.000 0.443 172 K N -0.253 120.195 120.400 0.081 0.000 2.002 172 K HA -0.076 4.240 4.320 -0.007 0.000 0.209 172 K C 2.069 178.695 176.600 0.045 0.000 1.048 172 K CA 1.384 57.710 56.287 0.065 0.000 0.930 172 K CB -1.086 31.453 32.500 0.065 0.000 0.714 172 K HN 0.320 nan 8.250 nan 0.000 0.438 173 V N 1.669 121.583 119.914 0.001 0.000 2.282 173 V HA -0.275 3.841 4.120 -0.007 0.000 0.249 173 V C 2.493 178.559 176.094 -0.046 0.000 1.057 173 V CA 2.189 64.426 62.300 -0.106 0.000 1.032 173 V CB -0.478 31.137 31.823 -0.347 0.000 0.645 173 V HN 0.465 nan 8.190 nan 0.000 0.447 174 E N -0.211 120.027 120.200 0.064 0.000 2.130 174 E HA -0.315 4.031 4.350 -0.007 0.000 0.196 174 E C 2.249 179.001 176.600 0.253 0.000 0.998 174 E CA 1.845 58.439 56.400 0.323 0.000 0.806 174 E CB -0.141 29.772 29.700 0.355 0.000 0.738 174 E HN 0.734 nan 8.360 nan 0.000 0.459 175 E N -0.066 120.227 120.200 0.155 0.000 2.107 175 E HA -0.170 4.176 4.350 -0.007 0.000 0.191 175 E C 2.028 178.691 176.600 0.105 0.000 0.982 175 E CA 0.866 57.337 56.400 0.119 0.000 0.809 175 E CB 0.035 29.784 29.700 0.080 0.000 0.756 175 E HN 0.295 nan 8.360 nan 0.000 0.459 176 I N 0.661 121.277 120.570 0.077 0.000 2.151 176 I HA -0.279 3.887 4.170 -0.007 0.000 0.243 176 I C 1.953 178.029 176.117 -0.067 0.000 1.080 176 I CA 1.511 62.796 61.300 -0.025 0.000 1.339 176 I CB -1.081 36.846 38.000 -0.123 0.000 1.039 176 I HN 0.179 nan 8.210 nan 0.000 0.409 177 F N 0.900 120.849 119.950 -0.001 0.000 2.699 177 F HA -0.073 4.449 4.527 -0.008 0.000 0.298 177 F C 2.262 178.094 175.800 0.053 0.000 1.154 177 F CA 0.633 58.656 58.000 0.039 0.000 1.457 177 F CB -0.158 38.913 39.000 0.118 0.000 1.106 177 F HN -0.002 nan 8.300 nan 0.000 0.585 178 K N -0.045 120.466 120.400 0.185 0.000 2.141 178 K HA 0.004 4.320 4.320 -0.007 0.000 0.202 178 K C 0.595 177.246 176.600 0.086 0.000 1.045 178 K CA 0.863 57.228 56.287 0.129 0.000 0.971 178 K CB -0.569 32.001 32.500 0.115 0.000 0.795 178 K HN 0.141 nan 8.250 nan 0.000 0.459 179 D N 0.780 121.221 120.400 0.068 0.000 2.494 179 D HA 0.041 4.677 4.640 -0.007 0.000 0.249 179 D C 0.468 176.822 176.300 0.090 0.000 1.223 179 D CA 0.287 54.326 54.000 0.065 0.000 0.865 179 D CB 0.294 41.121 40.800 0.045 0.000 0.974 179 D HN -0.017 nan 8.370 nan 0.000 0.491 180 S N -1.461 114.278 115.700 0.064 0.000 3.330 180 S HA 0.038 4.504 4.470 -0.007 0.000 0.259 180 S C 0.746 175.301 174.600 -0.075 0.000 1.095 180 S CA -0.445 57.758 58.200 0.006 0.000 0.841 180 S CB 0.354 63.461 63.200 -0.155 0.000 0.890 180 S HN 0.184 nan 8.310 nan 0.000 0.446 181 V N 0.000 119.908 119.914 -0.010 0.000 2.409 181 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 181 V CA 0.000 62.301 62.300 0.001 0.000 1.235 181 V CB 0.000 31.860 31.823 0.062 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556