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 1vgl_1_B DATA FIRST_RESID 4 DATA SEQUENCE LRKTYVLKLY VAGNTPNSVR ALKTLNNILE KEFKGVYALK VIDVLKNPQL DATA SEQUENCE AEEDKILATP CLAKVLPPPV RRIIGDLSNR EKVLIGLDLL YEEIGDQAED DATA SEQUENCE DLGLE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.848 176.870 -0.036 0.000 1.165 4 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 4 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 5 R N 2.805 123.272 120.500 -0.056 0.000 2.741 5 R HA 0.563 4.902 4.340 -0.001 0.000 0.276 5 R C -1.417 174.810 176.300 -0.122 0.000 1.028 5 R CA -1.175 54.889 56.100 -0.061 0.000 0.865 5 R CB 1.796 32.075 30.300 -0.034 0.000 1.268 5 R HN 0.376 nan 8.270 nan 0.000 0.475 6 K N 1.441 121.754 120.400 -0.145 0.000 2.316 6 K HA 0.350 4.670 4.320 -0.001 0.000 0.267 6 K C -0.774 175.616 176.600 -0.349 0.000 1.025 6 K CA -0.310 55.771 56.287 -0.344 0.000 0.896 6 K CB 1.893 34.206 32.500 -0.312 0.000 1.124 6 K HN 0.761 nan 8.250 nan 0.000 0.451 7 T N -1.139 113.151 114.554 -0.440 0.000 2.804 7 T HA 0.382 4.732 4.350 -0.001 0.000 0.290 7 T C -0.943 173.563 174.700 -0.324 0.000 1.099 7 T CA -0.749 61.213 62.100 -0.231 0.000 1.011 7 T CB 0.445 69.289 68.868 -0.040 0.000 1.291 7 T HN 0.269 nan 8.240 nan 0.000 0.523 8 Y N 0.603 120.957 120.300 0.090 0.000 2.425 8 Y HA 0.514 5.063 4.550 -0.001 0.000 0.347 8 Y C 0.130 176.121 175.900 0.152 0.000 0.976 8 Y CA -0.678 57.511 58.100 0.149 0.000 1.190 8 Y CB 0.939 39.463 38.460 0.107 0.000 1.136 8 Y HN 0.414 nan 8.280 nan 0.000 0.517 9 V N 6.122 126.137 119.914 0.170 0.000 2.348 9 V HA 0.102 4.222 4.120 -0.001 0.000 0.270 9 V C -0.207 175.960 176.094 0.122 0.000 1.037 9 V CA -0.766 61.602 62.300 0.113 0.000 0.872 9 V CB 0.880 32.718 31.823 0.026 0.000 1.002 9 V HN 0.497 nan 8.190 nan 0.000 0.464 10 L N 7.029 128.313 121.223 0.101 0.000 2.325 10 L HA 0.345 4.685 4.340 -0.001 0.000 0.284 10 L C 0.263 177.128 176.870 -0.008 0.000 1.089 10 L CA 0.327 55.193 54.840 0.043 0.000 0.836 10 L CB 0.049 42.093 42.059 -0.025 0.000 1.184 10 L HN 0.513 nan 8.230 nan 0.000 0.444 11 K N 6.818 127.212 120.400 -0.010 0.000 2.262 11 K HA 0.417 4.737 4.320 -0.001 0.000 0.282 11 K C -1.048 175.455 176.600 -0.161 0.000 1.066 11 K CA -0.388 55.818 56.287 -0.135 0.000 0.901 11 K CB 1.012 33.428 32.500 -0.141 0.000 1.089 11 K HN 0.599 nan 8.250 nan 0.000 0.476 12 L N 4.672 125.757 121.223 -0.230 0.000 2.265 12 L HA 0.345 4.685 4.340 -0.001 0.000 0.289 12 L C -0.819 175.898 176.870 -0.254 0.000 1.033 12 L CA -0.930 53.828 54.840 -0.136 0.000 0.814 12 L CB 0.304 42.319 42.059 -0.073 0.000 1.203 12 L HN 0.490 nan 8.230 nan 0.000 0.423 13 Y N 3.069 123.369 120.300 0.000 0.000 2.335 13 Y HA 0.484 5.034 4.550 0.001 0.000 0.339 13 Y C 0.314 176.214 175.900 -0.000 0.000 0.987 13 Y CA -0.778 57.322 58.100 0.001 0.000 1.140 13 Y CB 1.699 40.160 38.460 0.002 0.000 1.173 13 Y HN 0.333 nan 8.280 nan 0.000 0.486 14 V N -0.016 119.959 119.914 0.102 0.000 3.001 14 V HA 1.006 5.125 4.120 -0.001 0.000 0.314 14 V C -0.763 175.365 176.094 0.058 0.000 1.099 14 V CA -1.300 61.037 62.300 0.062 0.000 0.989 14 V CB 1.876 33.713 31.823 0.022 0.000 1.040 14 V HN 0.803 nan 8.190 nan 0.000 0.434 15 A N 2.318 125.164 122.820 0.042 0.000 2.431 15 A HA 0.937 5.256 4.320 -0.001 0.000 0.318 15 A C 0.636 178.233 177.584 0.022 0.000 1.330 15 A CA 0.195 52.252 52.037 0.033 0.000 0.804 15 A CB -0.093 18.925 19.000 0.030 0.000 1.135 15 A HN 2.883 nan 8.150 nan 0.000 0.483 16 G N 1.962 110.772 108.800 0.017 0.000 2.698 16 G HA2 0.205 4.164 3.960 -0.001 0.000 0.225 16 G HA3 0.205 4.164 3.960 -0.001 0.000 0.225 16 G C -0.713 174.192 174.900 0.008 0.000 1.345 16 G CA -0.053 45.053 45.100 0.011 0.000 0.871 16 G HN 2.376 nan 8.290 nan 0.000 0.540 17 N N -2.152 116.551 118.700 0.006 0.000 2.961 17 N HA 0.778 5.517 4.740 -0.001 0.000 0.245 17 N C -0.504 175.008 175.510 0.003 0.000 1.404 17 N CA 0.196 53.248 53.050 0.004 0.000 0.880 17 N CB 1.573 40.061 38.487 0.001 0.000 1.461 17 N HN 1.522 nan 8.380 nan 0.000 0.510 18 T N -4.257 110.298 114.554 0.002 0.000 2.901 18 T HA 0.575 4.924 4.350 -0.001 0.000 0.293 18 T C -2.306 172.395 174.700 0.001 0.000 1.084 18 T CA -1.908 60.193 62.100 0.002 0.000 1.008 18 T CB 1.928 70.797 68.868 0.002 0.000 1.170 18 T HN 0.209 nan 8.240 nan 0.000 0.509 19 P HA -0.105 nan 4.420 nan 0.000 0.216 19 P C 1.335 178.635 177.300 0.000 0.000 1.153 19 P CA 1.078 64.178 63.100 0.001 0.000 0.858 19 P CB 0.002 31.703 31.700 0.001 0.000 0.789 20 N N -1.029 117.671 118.700 0.001 0.000 2.188 20 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 20 N C 1.834 177.344 175.510 0.000 0.000 1.018 20 N CA 1.738 54.788 53.050 0.001 0.000 0.858 20 N CB -0.880 37.608 38.487 0.001 0.000 0.989 20 N HN 0.226 nan 8.380 nan 0.000 0.426 21 S N 0.170 115.870 115.700 0.000 0.000 2.383 21 S HA -0.042 4.427 4.470 -0.001 0.000 0.227 21 S C 2.139 176.737 174.600 -0.002 0.000 1.026 21 S CA 0.901 59.100 58.200 -0.000 0.000 0.981 21 S CB -0.647 62.554 63.200 0.001 0.000 0.818 21 S HN 0.017 nan 8.310 nan 0.000 0.472 22 V N 2.081 121.994 119.914 -0.002 0.000 2.427 22 V HA -0.087 4.033 4.120 -0.001 0.000 0.248 22 V C 2.930 179.022 176.094 -0.003 0.000 1.051 22 V CA 2.118 64.416 62.300 -0.003 0.000 1.048 22 V CB -0.864 30.958 31.823 -0.003 0.000 0.666 22 V HN 0.518 nan 8.190 nan 0.000 0.456 23 R N 0.194 120.694 120.500 -0.001 0.000 2.081 23 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 23 R C 2.308 178.608 176.300 -0.000 0.000 1.131 23 R CA 1.612 57.712 56.100 -0.000 0.000 0.960 23 R CB -0.477 29.824 30.300 0.001 0.000 0.856 23 R HN 0.478 nan 8.270 nan 0.000 0.436 24 A N 0.734 123.553 122.820 -0.001 0.000 1.933 24 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 24 A C 2.135 179.717 177.584 -0.003 0.000 1.175 24 A CA 1.206 53.242 52.037 -0.001 0.000 0.628 24 A CB -0.484 18.515 19.000 -0.002 0.000 0.814 24 A HN 0.346 nan 8.150 nan 0.000 0.444 25 L N -1.065 120.155 121.223 -0.005 0.000 2.093 25 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 25 L C 2.528 179.395 176.870 -0.005 0.000 1.085 25 L CA 1.447 56.282 54.840 -0.009 0.000 0.755 25 L CB -0.333 41.719 42.059 -0.013 0.000 0.904 25 L HN 0.321 nan 8.230 nan 0.000 0.435 26 K N -0.701 119.698 120.400 -0.002 0.000 2.097 26 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 26 K C 2.083 178.687 176.600 0.006 0.000 1.050 26 K CA 1.566 57.853 56.287 0.002 0.000 0.938 26 K CB -0.113 32.388 32.500 0.001 0.000 0.718 26 K HN 0.225 nan 8.250 nan 0.000 0.442 27 T N 1.764 116.321 114.554 0.005 0.000 2.777 27 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 27 T C 1.593 176.301 174.700 0.013 0.000 1.040 27 T CA 0.781 62.886 62.100 0.009 0.000 1.141 27 T CB -0.134 68.738 68.868 0.006 0.000 0.868 27 T HN 0.061 nan 8.240 nan 0.000 0.444 28 L N 2.505 123.732 121.223 0.007 0.000 2.017 28 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 28 L C 2.022 178.902 176.870 0.016 0.000 1.073 28 L CA 1.856 56.699 54.840 0.005 0.000 0.745 28 L CB -1.421 40.632 42.059 -0.010 0.000 0.894 28 L HN 0.169 nan 8.230 nan 0.000 0.432 29 N N -0.259 118.449 118.700 0.013 0.000 2.149 29 N HA -0.262 4.477 4.740 -0.001 0.000 0.188 29 N C 1.773 177.306 175.510 0.039 0.000 1.019 29 N CA 1.662 54.726 53.050 0.024 0.000 0.857 29 N CB -0.291 38.205 38.487 0.014 0.000 0.997 29 N HN 0.537 nan 8.380 nan 0.000 0.426 30 N N -0.122 118.597 118.700 0.032 0.000 2.142 30 N HA 0.016 4.756 4.740 -0.001 0.000 0.186 30 N C 1.602 177.142 175.510 0.049 0.000 1.023 30 N CA 1.042 54.112 53.050 0.034 0.000 0.852 30 N CB -0.145 38.355 38.487 0.022 0.000 0.998 30 N HN 0.317 nan 8.380 nan 0.000 0.424 31 I N 0.257 120.859 120.570 0.053 0.000 2.208 31 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 31 I C 1.950 178.151 176.117 0.139 0.000 1.097 31 I CA 0.853 62.197 61.300 0.074 0.000 1.363 31 I CB -0.225 37.816 38.000 0.069 0.000 1.051 31 I HN 0.231 nan 8.210 nan 0.000 0.413 32 L N 0.058 121.374 121.223 0.156 0.000 2.017 32 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 32 L C 2.608 179.636 176.870 0.263 0.000 1.073 32 L CA 1.311 56.310 54.840 0.264 0.000 0.745 32 L CB -0.718 41.439 42.059 0.164 0.000 0.894 32 L HN 0.254 nan 8.230 nan 0.000 0.432 33 E N 0.158 120.450 120.200 0.153 0.000 2.204 33 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 33 E C 2.013 178.665 176.600 0.087 0.000 0.989 33 E CA 1.041 57.511 56.400 0.118 0.000 0.824 33 E CB 0.030 29.775 29.700 0.074 0.000 0.756 33 E HN 0.333 nan 8.360 nan 0.000 0.477 34 K N 0.952 121.392 120.400 0.067 0.000 2.128 34 K HA -0.017 4.302 4.320 -0.001 0.000 0.202 34 K C 1.893 178.473 176.600 -0.034 0.000 1.050 34 K CA 0.819 57.117 56.287 0.018 0.000 0.966 34 K CB 0.315 32.822 32.500 0.012 0.000 0.759 34 K HN -0.020 nan 8.250 nan 0.000 0.454 35 E N -1.154 119.013 120.200 -0.056 0.000 2.102 35 E HA 0.007 4.356 4.350 -0.001 0.000 0.190 35 E C -0.254 176.013 176.600 -0.556 0.000 0.971 35 E CA 0.617 56.816 56.400 -0.335 0.000 0.821 35 E CB 0.283 29.732 29.700 -0.418 0.000 0.777 35 E HN 0.156 nan 8.360 nan 0.000 0.460 36 F N 2.050 122.070 119.950 0.117 0.000 2.530 36 F HA 0.184 4.711 4.527 -0.000 0.000 0.318 36 F C -0.223 175.637 175.800 0.100 0.000 1.356 36 F CA -0.916 57.165 58.000 0.135 0.000 1.135 36 F CB 0.611 39.786 39.000 0.292 0.000 1.315 36 F HN -0.282 nan 8.300 nan 0.000 0.549 37 K N 0.507 120.995 120.400 0.146 0.000 1.895 37 K HA 0.161 4.481 4.320 -0.001 0.000 0.229 37 K C 1.049 177.715 176.600 0.110 0.000 1.161 37 K CA 1.009 57.360 56.287 0.106 0.000 1.288 37 K CB -0.744 31.786 32.500 0.050 0.000 0.962 37 K HN 0.789 nan 8.250 nan 0.000 0.326 38 G N 0.717 109.597 108.800 0.133 0.000 2.339 38 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.209 38 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.209 38 G C 0.814 175.775 174.900 0.100 0.000 1.015 38 G CA -0.098 45.061 45.100 0.098 0.000 0.635 38 G HN 0.308 nan 8.290 nan 0.000 0.499 39 V N 0.092 120.075 119.914 0.115 0.000 2.515 39 V HA 0.188 4.308 4.120 -0.001 0.000 0.250 39 V C 1.231 177.213 176.094 -0.186 0.000 1.058 39 V CA 1.822 64.098 62.300 -0.039 0.000 1.064 39 V CB -0.483 31.265 31.823 -0.125 0.000 0.675 39 V HN 0.489 nan 8.190 nan 0.000 0.461 40 Y N -1.653 118.742 120.300 0.160 0.000 2.634 40 Y HA 0.776 5.326 4.550 -0.001 0.000 0.340 40 Y C -0.070 175.878 175.900 0.080 0.000 1.058 40 Y CA -0.513 57.643 58.100 0.094 0.000 1.081 40 Y CB 1.982 40.428 38.460 -0.022 0.000 1.295 40 Y HN -0.054 nan 8.280 nan 0.000 0.487 41 A N 1.386 124.356 122.820 0.249 0.000 2.577 41 A HA 0.603 4.923 4.320 -0.001 0.000 0.297 41 A C -2.506 175.126 177.584 0.080 0.000 1.060 41 A CA -0.534 51.578 52.037 0.126 0.000 0.697 41 A CB 1.392 20.435 19.000 0.073 0.000 1.281 41 A HN 0.608 nan 8.150 nan 0.000 0.402 42 L N 1.107 122.354 121.223 0.039 0.000 2.322 42 L HA 0.819 5.159 4.340 -0.001 0.000 0.279 42 L C -0.115 176.742 176.870 -0.021 0.000 1.036 42 L CA -0.097 54.744 54.840 0.002 0.000 0.807 42 L CB 1.366 43.421 42.059 -0.007 0.000 1.226 42 L HN 0.692 nan 8.230 nan 0.000 0.433 43 K N 4.095 124.464 120.400 -0.052 0.000 2.578 43 K HA 0.571 4.890 4.320 -0.001 0.000 0.250 43 K C -1.943 174.577 176.600 -0.134 0.000 0.955 43 K CA -0.633 55.606 56.287 -0.081 0.000 0.825 43 K CB 1.591 34.040 32.500 -0.085 0.000 1.151 43 K HN 0.496 nan 8.250 nan 0.000 0.432 44 V N 5.633 125.477 119.914 -0.116 0.000 2.407 44 V HA 0.432 4.551 4.120 -0.001 0.000 0.278 44 V C -0.309 175.693 176.094 -0.153 0.000 1.037 44 V CA -0.783 61.436 62.300 -0.135 0.000 0.900 44 V CB 1.144 32.920 31.823 -0.077 0.000 0.983 44 V HN 0.619 nan 8.190 nan 0.000 0.459 45 I N 3.914 124.350 120.570 -0.224 0.000 2.382 45 I HA 0.353 4.522 4.170 -0.001 0.000 0.285 45 I C -0.176 175.911 176.117 -0.049 0.000 1.007 45 I CA -0.015 61.184 61.300 -0.168 0.000 1.142 45 I CB 1.562 39.377 38.000 -0.310 0.000 1.289 45 I HN 0.486 nan 8.210 nan 0.000 0.453 46 D N 6.035 126.429 120.400 -0.011 0.000 2.428 46 D HA 0.175 4.814 4.640 -0.001 0.000 0.221 46 D C 1.031 177.355 176.300 0.040 0.000 1.123 46 D CA -0.102 53.908 54.000 0.017 0.000 0.869 46 D CB 1.589 42.392 40.800 0.005 0.000 1.032 46 D HN 0.268 nan 8.370 nan 0.000 0.506 47 V N 4.324 124.279 119.914 0.067 0.000 2.720 47 V HA -0.224 3.896 4.120 -0.001 0.000 0.256 47 V C 2.382 178.500 176.094 0.040 0.000 1.082 47 V CA 0.890 63.231 62.300 0.068 0.000 1.101 47 V CB -0.348 31.522 31.823 0.079 0.000 0.693 47 V HN 0.514 nan 8.190 nan 0.000 0.479 48 L N -0.308 120.933 121.223 0.030 0.000 2.046 48 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 48 L C 2.423 179.303 176.870 0.017 0.000 1.077 48 L CA 1.926 56.779 54.840 0.021 0.000 0.747 48 L CB -0.495 41.574 42.059 0.016 0.000 0.896 48 L HN 0.236 nan 8.230 nan 0.000 0.432 49 K N -0.247 120.163 120.400 0.017 0.000 2.167 49 K HA -0.023 4.297 4.320 -0.001 0.000 0.203 49 K C -0.027 176.582 176.600 0.016 0.000 1.052 49 K CA 0.958 57.253 56.287 0.013 0.000 0.956 49 K CB -0.140 32.366 32.500 0.009 0.000 0.735 49 K HN 0.441 nan 8.250 nan 0.000 0.451 50 N N -0.576 118.138 118.700 0.024 0.000 2.690 50 N HA 0.167 4.907 4.740 -0.001 0.000 0.255 50 N C -2.701 172.830 175.510 0.033 0.000 1.195 50 N CA -1.720 51.346 53.050 0.027 0.000 0.790 50 N CB 1.640 40.145 38.487 0.030 0.000 1.216 50 N HN -0.294 nan 8.380 nan 0.000 0.528 51 P HA -0.162 nan 4.420 nan 0.000 0.215 51 P C -0.275 177.039 177.300 0.024 0.000 1.157 51 P CA 1.484 64.598 63.100 0.023 0.000 0.874 51 P CB 0.194 31.903 31.700 0.015 0.000 0.790 52 Q N -0.221 119.592 119.800 0.021 0.000 2.297 52 Q HA 0.255 4.595 4.340 -0.001 0.000 0.267 52 Q C -0.192 175.825 176.000 0.030 0.000 1.006 52 Q CA 0.299 56.113 55.803 0.018 0.000 0.896 52 Q CB -0.188 28.558 28.738 0.014 0.000 1.186 52 Q HN 0.162 nan 8.270 nan 0.000 0.392 53 L N 2.209 123.447 121.223 0.025 0.000 2.319 53 L HA 0.395 4.735 4.340 -0.001 0.000 0.280 53 L C 0.015 176.908 176.870 0.038 0.000 1.099 53 L CA -0.559 54.306 54.840 0.042 0.000 0.828 53 L CB 0.788 42.853 42.059 0.010 0.000 1.150 53 L HN 0.771 nan 8.230 nan 0.000 0.442 54 A N 3.562 126.416 122.820 0.056 0.000 2.587 54 A HA -0.069 4.251 4.320 -0.001 0.000 0.235 54 A C 1.324 178.929 177.584 0.036 0.000 1.044 54 A CA 0.223 52.286 52.037 0.043 0.000 0.754 54 A CB 0.071 19.100 19.000 0.049 0.000 0.968 54 A HN 0.961 nan 8.150 nan 0.000 0.509 55 E N 1.154 121.367 120.200 0.023 0.000 2.147 55 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 55 E C 1.051 177.664 176.600 0.021 0.000 1.005 55 E CA 2.054 58.464 56.400 0.016 0.000 0.810 55 E CB 0.029 29.736 29.700 0.012 0.000 0.736 55 E HN 0.857 nan 8.360 nan 0.000 0.460 56 E N 0.759 120.976 120.200 0.029 0.000 2.516 56 E HA -0.003 4.347 4.350 -0.001 0.000 0.199 56 E C -0.471 176.162 176.600 0.054 0.000 1.069 56 E CA 0.455 56.875 56.400 0.034 0.000 0.876 56 E CB 0.102 29.820 29.700 0.030 0.000 0.843 56 E HN 0.196 nan 8.360 nan 0.000 0.530 57 D N 0.641 121.080 120.400 0.065 0.000 2.268 57 D HA 0.352 4.992 4.640 -0.001 0.000 0.249 57 D C -0.151 176.160 176.300 0.019 0.000 1.008 57 D CA -0.523 53.539 54.000 0.103 0.000 0.939 57 D CB 1.073 41.985 40.800 0.188 0.000 1.170 57 D HN -0.014 nan 8.370 nan 0.000 0.468 58 K N -0.231 120.157 120.400 -0.020 0.000 2.551 58 K HA 0.649 4.968 4.320 -0.001 0.000 0.269 58 K C -1.607 174.833 176.600 -0.266 0.000 0.949 58 K CA -0.800 55.416 56.287 -0.117 0.000 0.849 58 K CB 1.362 33.837 32.500 -0.042 0.000 1.411 58 K HN 0.316 nan 8.250 nan 0.000 0.432 59 I N 3.387 123.763 120.570 -0.323 0.000 2.418 59 I HA 0.353 4.523 4.170 -0.001 0.000 0.287 59 I C -0.611 175.419 176.117 -0.144 0.000 1.008 59 I CA -1.012 60.065 61.300 -0.373 0.000 1.104 59 I CB 1.426 39.097 38.000 -0.549 0.000 1.264 59 I HN 0.422 nan 8.210 nan 0.000 0.438 60 L N 4.355 125.546 121.223 -0.055 0.000 2.332 60 L HA 0.730 5.070 4.340 -0.001 0.000 0.269 60 L C 0.591 177.458 176.870 -0.004 0.000 1.016 60 L CA -0.968 53.860 54.840 -0.020 0.000 0.809 60 L CB 1.679 43.741 42.059 0.005 0.000 1.280 60 L HN 0.636 nan 8.230 nan 0.000 0.447 61 A N 0.394 123.211 122.820 -0.004 0.000 2.462 61 A HA 0.256 4.575 4.320 -0.001 0.000 0.243 61 A C 1.095 178.685 177.584 0.010 0.000 1.076 61 A CA -0.111 51.926 52.037 0.001 0.000 0.773 61 A CB 0.285 19.283 19.000 -0.003 0.000 1.010 61 A HN 0.871 nan 8.150 nan 0.000 0.493 62 T N 3.446 118.008 114.554 0.013 0.000 2.708 62 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 62 T C -0.591 174.112 174.700 0.004 0.000 1.037 62 T CA 2.172 64.280 62.100 0.012 0.000 1.146 62 T CB -1.186 67.689 68.868 0.013 0.000 0.865 62 T HN 0.615 nan 8.240 nan 0.000 0.435 63 P HA -0.169 nan 4.420 nan 0.000 0.216 63 P C 2.104 179.402 177.300 -0.003 0.000 1.157 63 P CA 1.258 64.357 63.100 -0.001 0.000 0.880 63 P CB -0.393 31.306 31.700 -0.001 0.000 0.791 64 C N -1.231 118.069 119.300 -0.001 0.000 2.581 64 C HA -0.100 4.359 4.460 -0.001 0.000 0.287 64 C C 2.444 177.432 174.990 -0.003 0.000 1.241 64 C CA 0.703 59.720 59.018 -0.002 0.000 1.747 64 C CB -1.844 25.896 27.740 0.000 0.000 2.090 64 C HN 0.076 nan 8.230 nan 0.000 0.460 65 L N 2.286 123.509 121.223 0.000 0.000 2.042 65 L HA 0.045 4.385 4.340 -0.001 0.000 0.210 65 L C 3.007 179.868 176.870 -0.014 0.000 1.076 65 L CA 2.357 57.197 54.840 -0.001 0.000 0.749 65 L CB -1.286 40.780 42.059 0.012 0.000 0.893 65 L HN 0.566 nan 8.230 nan 0.000 0.432 66 A N -1.392 121.419 122.820 -0.015 0.000 2.084 66 A HA -0.272 4.048 4.320 -0.001 0.000 0.221 66 A C 2.325 179.889 177.584 -0.033 0.000 1.161 66 A CA 1.764 53.784 52.037 -0.028 0.000 0.653 66 A CB -0.573 18.416 19.000 -0.019 0.000 0.802 66 A HN 0.448 nan 8.150 nan 0.000 0.457 67 K N -0.428 119.959 120.400 -0.023 0.000 2.283 67 K HA -0.046 4.274 4.320 -0.001 0.000 0.202 67 K C 1.464 178.049 176.600 -0.026 0.000 1.048 67 K CA 1.276 57.551 56.287 -0.020 0.000 0.948 67 K CB -0.122 32.370 32.500 -0.012 0.000 0.742 67 K HN 0.558 nan 8.250 nan 0.000 0.458 68 V N -1.205 118.688 119.914 -0.034 0.000 3.649 68 V HA 0.187 4.307 4.120 -0.001 0.000 0.275 68 V C 0.612 176.664 176.094 -0.071 0.000 1.281 68 V CA -0.051 62.226 62.300 -0.039 0.000 1.143 68 V CB -0.624 31.180 31.823 -0.033 0.000 0.892 68 V HN -0.009 nan 8.190 nan 0.000 0.441 69 L N 0.456 121.618 121.223 -0.102 0.000 2.439 69 L HA 0.520 4.859 4.340 -0.001 0.000 0.259 69 L C -2.055 174.733 176.870 -0.136 0.000 1.129 69 L CA -2.040 52.682 54.840 -0.197 0.000 0.803 69 L CB 0.349 42.283 42.059 -0.209 0.000 1.161 69 L HN 0.018 nan 8.230 nan 0.000 0.462 70 P HA 0.057 nan 4.420 nan 0.000 0.269 70 P C -2.159 175.147 177.300 0.011 0.000 1.217 70 P CA -0.876 62.230 63.100 0.010 0.000 0.783 70 P CB 0.016 31.793 31.700 0.128 0.000 0.898 71 P HA -0.120 nan 4.420 nan 0.000 0.215 71 P C -1.084 176.226 177.300 0.018 0.000 1.157 71 P CA 2.520 65.634 63.100 0.024 0.000 0.868 71 P CB -1.672 30.047 31.700 0.032 0.000 0.788 72 P HA -0.090 nan 4.420 nan 0.000 0.220 72 P C 1.510 178.815 177.300 0.008 0.000 1.148 72 P CA 1.249 64.363 63.100 0.024 0.000 0.803 72 P CB -0.383 31.341 31.700 0.041 0.000 0.782 73 V N 0.840 120.751 119.914 -0.005 0.000 2.379 73 V HA -0.145 3.975 4.120 -0.001 0.000 0.245 73 V C 2.775 178.846 176.094 -0.039 0.000 1.044 73 V CA 1.633 63.910 62.300 -0.039 0.000 1.036 73 V CB -1.124 30.638 31.823 -0.101 0.000 0.664 73 V HN 0.053 nan 8.190 nan 0.000 0.453 74 R N -0.244 120.235 120.500 -0.034 0.000 2.120 74 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 74 R C 2.521 178.812 176.300 -0.014 0.000 1.123 74 R CA 1.300 57.384 56.100 -0.026 0.000 0.975 74 R CB -0.323 29.965 30.300 -0.020 0.000 0.866 74 R HN 0.457 nan 8.270 nan 0.000 0.446 75 R N 0.502 120.997 120.500 -0.008 0.000 2.062 75 R HA -0.041 4.299 4.340 -0.001 0.000 0.231 75 R C 2.309 178.606 176.300 -0.005 0.000 1.136 75 R CA 1.397 57.494 56.100 -0.004 0.000 0.948 75 R CB -0.272 30.029 30.300 0.001 0.000 0.845 75 R HN 0.170 nan 8.270 nan 0.000 0.430 76 I N 0.650 121.216 120.570 -0.006 0.000 2.179 76 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 76 I C 2.270 178.383 176.117 -0.008 0.000 1.088 76 I CA 1.383 62.679 61.300 -0.006 0.000 1.357 76 I CB -0.251 37.745 38.000 -0.007 0.000 1.051 76 I HN 0.181 nan 8.210 nan 0.000 0.409 77 I N 0.719 121.282 120.570 -0.013 0.000 2.264 77 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 77 I C 2.611 178.725 176.117 -0.005 0.000 1.111 77 I CA 1.669 62.963 61.300 -0.011 0.000 1.382 77 I CB -0.827 37.163 38.000 -0.017 0.000 1.060 77 I HN 0.307 nan 8.210 nan 0.000 0.418 78 G N 0.162 108.959 108.800 -0.005 0.000 2.408 78 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 78 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 78 G C 1.429 176.328 174.900 -0.000 0.000 1.150 78 G CA 0.964 46.062 45.100 -0.002 0.000 0.776 78 G HN 0.487 nan 8.290 nan 0.000 0.542 79 D N 0.361 120.761 120.400 -0.001 0.000 2.183 79 D HA -0.040 4.600 4.640 -0.001 0.000 0.203 79 D C 2.445 178.746 176.300 0.001 0.000 0.969 79 D CA 0.328 54.328 54.000 0.000 0.000 0.842 79 D CB -0.045 40.755 40.800 0.000 0.000 0.957 79 D HN 0.353 nan 8.370 nan 0.000 0.484 80 L N 0.888 122.112 121.223 0.001 0.000 2.027 80 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 80 L C 2.911 179.785 176.870 0.006 0.000 1.074 80 L CA 1.507 56.349 54.840 0.003 0.000 0.745 80 L CB -0.304 41.756 42.059 0.002 0.000 0.898 80 L HN 0.112 nan 8.230 nan 0.000 0.433 81 S N -0.933 114.771 115.700 0.007 0.000 2.356 81 S HA -0.067 4.403 4.470 -0.001 0.000 0.219 81 S C 1.598 176.202 174.600 0.006 0.000 1.036 81 S CA 0.903 59.108 58.200 0.009 0.000 0.965 81 S CB -0.686 62.520 63.200 0.010 0.000 0.864 81 S HN 0.415 nan 8.310 nan 0.000 0.471 82 N N 1.375 120.077 118.700 0.004 0.000 2.080 82 N HA 0.005 4.745 4.740 -0.001 0.000 0.189 82 N C 2.117 177.629 175.510 0.003 0.000 1.036 82 N CA 1.114 54.166 53.050 0.003 0.000 0.846 82 N CB -0.108 38.381 38.487 0.002 0.000 1.015 82 N HN 0.336 nan 8.380 nan 0.000 0.423 83 R N 0.914 121.415 120.500 0.003 0.000 2.052 83 R HA 0.027 4.367 4.340 -0.001 0.000 0.224 83 R C 1.517 177.819 176.300 0.003 0.000 1.149 83 R CA 0.965 57.067 56.100 0.003 0.000 0.962 83 R CB 0.221 30.522 30.300 0.002 0.000 0.856 83 R HN 0.101 nan 8.270 nan 0.000 0.433 84 E N 0.751 120.953 120.200 0.004 0.000 2.158 84 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 84 E C 0.138 176.741 176.600 0.006 0.000 0.982 84 E CA 0.386 56.788 56.400 0.004 0.000 0.823 84 E CB 0.271 29.974 29.700 0.004 0.000 0.766 84 E HN 0.118 nan 8.360 nan 0.000 0.468 85 K N 0.157 120.561 120.400 0.007 0.000 3.162 85 K HA -0.129 4.190 4.320 -0.001 0.000 0.268 85 K C 0.879 177.485 176.600 0.011 0.000 1.062 85 K CA 0.807 57.099 56.287 0.008 0.000 0.769 85 K CB -2.139 30.365 32.500 0.007 0.000 1.274 85 K HN 0.236 nan 8.250 nan 0.000 0.478 86 V N -2.967 116.954 119.914 0.013 0.000 3.661 86 V HA 0.229 4.349 4.120 -0.001 0.000 0.271 86 V C 0.726 176.835 176.094 0.025 0.000 1.315 86 V CA -0.072 62.238 62.300 0.016 0.000 1.072 86 V CB 0.328 32.158 31.823 0.012 0.000 0.830 86 V HN 0.176 nan 8.190 nan 0.000 0.443 87 L N 1.314 122.552 121.223 0.025 0.000 2.278 87 L HA 0.525 4.865 4.340 -0.001 0.000 0.287 87 L C 0.817 177.712 176.870 0.043 0.000 1.072 87 L CA 0.333 55.196 54.840 0.037 0.000 0.819 87 L CB 0.868 42.945 42.059 0.029 0.000 1.176 87 L HN 0.126 nan 8.230 nan 0.000 0.435 88 I N 3.415 124.024 120.570 0.064 0.000 2.270 88 I HA 0.229 4.398 4.170 -0.001 0.000 0.239 88 I C 1.250 177.395 176.117 0.047 0.000 1.080 88 I CA 1.002 62.332 61.300 0.051 0.000 1.383 88 I CB -0.264 37.772 38.000 0.060 0.000 1.097 88 I HN 0.750 nan 8.210 nan 0.000 0.420 89 G N -0.168 108.688 108.800 0.093 0.000 2.490 89 G HA2 0.560 4.520 3.960 -0.001 0.000 0.308 89 G HA3 0.560 4.520 3.960 -0.001 0.000 0.308 89 G C -1.608 173.413 174.900 0.201 0.000 1.286 89 G CA -0.348 44.805 45.100 0.087 0.000 0.825 89 G HN 0.186 nan 8.290 nan 0.000 0.479 90 L N -3.137 118.195 121.223 0.182 0.000 2.669 90 L HA 1.023 5.362 4.340 -0.001 0.000 0.255 90 L C -2.049 174.956 176.870 0.224 0.000 1.123 90 L CA -0.923 54.065 54.840 0.247 0.000 0.941 90 L CB 2.258 44.384 42.059 0.111 0.000 1.552 90 L HN 0.628 nan 8.230 nan 0.000 0.394 91 D N -0.151 120.374 120.400 0.208 0.000 2.648 91 D HA 0.635 5.274 4.640 -0.001 0.000 0.244 91 D C -2.072 174.307 176.300 0.130 0.000 1.244 91 D CA -0.192 53.909 54.000 0.168 0.000 0.772 91 D CB 2.953 43.890 40.800 0.229 0.000 1.379 91 D HN 0.682 nan 8.370 nan 0.000 0.428 92 L N 2.475 123.776 121.223 0.129 0.000 2.406 92 L HA 0.626 4.965 4.340 -0.001 0.000 0.270 92 L C -1.724 175.266 176.870 0.200 0.000 0.982 92 L CA -0.239 54.699 54.840 0.163 0.000 0.843 92 L CB 1.093 43.245 42.059 0.155 0.000 1.225 92 L HN 0.420 nan 8.230 nan 0.000 0.412 93 L N 4.700 126.043 121.223 0.199 0.000 2.385 93 L HA 0.420 4.759 4.340 -0.001 0.000 0.273 93 L C -1.135 175.821 176.870 0.142 0.000 0.990 93 L CA -0.800 54.145 54.840 0.176 0.000 0.821 93 L CB 2.071 44.192 42.059 0.103 0.000 1.279 93 L HN 0.512 nan 8.230 nan 0.000 0.412 94 Y N 4.042 124.307 120.300 -0.058 0.000 2.402 94 Y HA 0.309 4.858 4.550 -0.001 0.000 0.333 94 Y C 0.065 175.842 175.900 -0.205 0.000 1.076 94 Y CA 0.146 58.026 58.100 -0.366 0.000 1.299 94 Y CB 0.615 38.798 38.460 -0.462 0.000 1.197 94 Y HN 0.638 nan 8.280 nan 0.000 0.517 95 E N 2.991 122.795 120.200 -0.659 0.000 2.401 95 E HA 0.198 4.547 4.350 -0.001 0.000 0.280 95 E C -1.785 174.527 176.600 -0.481 0.000 1.039 95 E CA -1.232 54.891 56.400 -0.461 0.000 0.814 95 E CB 1.128 30.709 29.700 -0.198 0.000 1.275 95 E HN 0.585 nan 8.360 nan 0.000 0.448 96 E N 1.563 121.570 120.200 -0.321 0.000 2.290 96 E HA 0.217 4.567 4.350 -0.001 0.000 0.277 96 E C -0.766 175.739 176.600 -0.158 0.000 1.035 96 E CA -0.414 55.845 56.400 -0.234 0.000 0.873 96 E CB 0.566 30.173 29.700 -0.156 0.000 1.029 96 E HN 0.313 nan 8.360 nan 0.000 0.419 97 I N 4.971 125.459 120.570 -0.137 0.000 2.354 97 I HA 0.413 4.583 4.170 -0.001 0.000 0.286 97 I C 0.887 176.967 176.117 -0.062 0.000 1.007 97 I CA -0.370 60.877 61.300 -0.089 0.000 1.167 97 I CB 0.752 38.705 38.000 -0.078 0.000 1.320 97 I HN 0.835 nan 8.210 nan 0.000 0.458 98 G N 5.064 113.834 108.800 -0.049 0.000 4.397 98 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.149 98 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.149 98 G C 0.237 175.119 174.900 -0.029 0.000 0.854 98 G CA -0.163 44.916 45.100 -0.036 0.000 0.842 98 G HN 0.498 nan 8.290 nan 0.000 0.432 99 D N 0.979 121.360 120.400 -0.031 0.000 2.395 99 D HA 0.195 4.835 4.640 -0.001 0.000 0.226 99 D C 0.571 176.857 176.300 -0.023 0.000 1.146 99 D CA 0.036 54.021 54.000 -0.024 0.000 0.830 99 D CB 0.189 40.974 40.800 -0.024 0.000 0.958 99 D HN 0.368 nan 8.370 nan 0.000 0.501 100 Q N -0.095 119.689 119.800 -0.026 0.000 2.297 100 Q HA 0.694 5.033 4.340 -0.001 0.000 0.269 100 Q C -0.609 175.380 176.000 -0.019 0.000 1.051 100 Q CA -1.124 54.665 55.803 -0.024 0.000 0.869 100 Q CB 2.283 31.002 28.738 -0.031 0.000 1.346 100 Q HN 0.207 nan 8.270 nan 0.000 0.457 101 A N 1.156 123.965 122.820 -0.017 0.000 2.252 101 A HA 0.495 4.814 4.320 -0.001 0.000 0.305 101 A C -0.677 176.900 177.584 -0.012 0.000 1.097 101 A CA -0.291 51.738 52.037 -0.013 0.000 0.849 101 A CB 0.839 19.832 19.000 -0.012 0.000 1.142 101 A HN 0.717 nan 8.150 nan 0.000 0.499 102 E N 0.257 120.452 120.200 -0.008 0.000 2.263 102 E HA 0.433 4.783 4.350 -0.001 0.000 0.268 102 E C -1.890 174.708 176.600 -0.003 0.000 0.884 102 E CA -0.559 55.839 56.400 -0.004 0.000 0.766 102 E CB 1.885 31.584 29.700 -0.002 0.000 1.196 102 E HN 0.806 nan 8.360 nan 0.000 0.416 103 D N 2.592 122.990 120.400 -0.002 0.000 2.663 103 D HA -0.034 4.606 4.640 -0.001 0.000 0.233 103 D C 0.173 176.473 176.300 -0.001 0.000 1.240 103 D CA -0.488 53.511 54.000 -0.002 0.000 0.774 103 D CB 0.999 41.796 40.800 -0.005 0.000 1.443 103 D HN 0.471 nan 8.370 nan 0.000 0.441 104 D N 0.772 121.173 120.400 0.001 0.000 2.381 104 D HA -0.213 4.426 4.640 -0.001 0.000 0.212 104 D C 0.932 177.232 176.300 0.000 0.000 0.988 104 D CA 0.775 54.777 54.000 0.002 0.000 0.942 104 D CB -0.013 40.788 40.800 0.002 0.000 0.882 104 D HN 0.437 nan 8.370 nan 0.000 0.480 105 L N -0.478 120.742 121.223 -0.004 0.000 2.928 105 L HA 0.391 4.731 4.340 -0.001 0.000 0.246 105 L C 1.267 178.128 176.870 -0.013 0.000 1.239 105 L CA 0.052 54.886 54.840 -0.009 0.000 1.035 105 L CB -0.010 42.041 42.059 -0.012 0.000 1.360 105 L HN 0.331 nan 8.230 nan 0.000 0.529 106 G N 0.223 109.019 108.800 -0.007 0.000 2.527 106 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.227 106 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.227 106 G C -0.583 174.310 174.900 -0.012 0.000 1.291 106 G CA -0.669 44.426 45.100 -0.008 0.000 0.904 106 G HN 0.047 nan 8.290 nan 0.000 0.577 107 L N 1.062 122.274 121.223 -0.019 0.000 2.399 107 L HA 0.603 4.942 4.340 -0.001 0.000 0.265 107 L C 1.009 177.862 176.870 -0.029 0.000 1.089 107 L CA -0.631 54.196 54.840 -0.022 0.000 0.802 107 L CB 1.239 43.283 42.059 -0.026 0.000 1.180 107 L HN 0.736 nan 8.230 nan 0.000 0.454 108 E N 0.000 120.185 120.200 -0.025 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 108 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 108 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440