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 3bjb_1_C DATA FIRST_RESID 19 DATA SEQUENCE RARHVRXLEA AIELATEKEL ARVQXHEVAK RAGVAIGTLY RYFPSKTHLF DATA SEQUENCE VAVXVDQIDR XGVGFKKSAX XXXXXXDAVY NVLVRATRGL LRRPALSTAX DATA SEQUENCE IQSTSTANVA SVPDAGKVDR AFRQIXLDAA GIEHPTEEDL TALRLLVQLW DATA SEQUENCE FGVIQSCLNG RVSIPDAESD IRRACDLLLV NLSH 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.313 176.300 0.022 0.000 0.893 19 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 19 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 20 A N 2.007 124.829 122.820 0.004 0.000 1.840 20 A HA -0.154 4.166 4.320 0.000 0.000 0.214 20 A C 1.840 179.428 177.584 0.008 0.000 1.198 20 A CA 1.706 53.747 52.037 0.006 0.000 0.608 20 A CB -0.366 18.633 19.000 -0.001 0.000 0.839 20 A HN 0.760 nan 8.150 nan 0.000 0.443 21 R N -1.238 119.262 120.500 -0.000 0.000 2.280 21 R HA -0.087 4.253 4.340 0.000 0.000 0.207 21 R C 1.772 178.062 176.300 -0.016 0.000 1.043 21 R CA 1.710 57.806 56.100 -0.007 0.000 1.006 21 R CB -0.644 29.652 30.300 -0.007 0.000 0.885 21 R HN 0.684 nan 8.270 nan 0.000 0.467 22 H N 0.052 119.057 119.070 -0.107 0.000 2.372 22 H HA 0.077 4.633 4.556 0.000 0.000 0.301 22 H C 1.720 177.034 175.328 -0.023 0.000 1.065 22 H CA 1.668 57.653 56.048 -0.105 0.000 1.364 22 H CB 0.136 29.801 29.762 -0.163 0.000 1.406 22 H HN 0.030 nan 8.280 nan 0.000 0.521 23 V N 1.190 121.116 119.914 0.019 0.000 2.287 23 V HA -0.213 3.907 4.120 0.000 0.000 0.248 23 V C 1.667 177.721 176.094 -0.066 0.000 1.053 23 V CA 1.586 63.874 62.300 -0.020 0.000 1.027 23 V CB -0.391 31.441 31.823 0.014 0.000 0.646 23 V HN 0.364 nan 8.190 nan 0.000 0.447 27 E N 0.440 120.567 120.200 -0.121 0.000 2.077 27 E HA -0.150 4.200 4.350 0.000 0.000 0.193 27 E C 1.939 178.499 176.600 -0.068 0.000 0.989 27 E CA 1.412 57.768 56.400 -0.073 0.000 0.800 27 E CB 0.040 29.710 29.700 -0.049 0.000 0.746 27 E HN 0.491 nan 8.360 nan 0.000 0.452 28 A N 1.733 124.503 122.820 -0.084 0.000 1.883 28 A HA -0.165 4.155 4.320 0.000 0.000 0.217 28 A C 2.427 179.968 177.584 -0.072 0.000 1.186 28 A CA 1.875 53.870 52.037 -0.071 0.000 0.624 28 A CB -0.712 18.242 19.000 -0.077 0.000 0.822 28 A HN 0.301 nan 8.150 nan 0.000 0.444 29 A N 0.106 122.836 122.820 -0.149 0.000 1.851 29 A HA -0.137 4.183 4.320 0.000 0.000 0.216 29 A C 2.116 179.760 177.584 0.100 0.000 1.195 29 A CA 1.626 53.566 52.037 -0.160 0.000 0.622 29 A CB -0.792 17.848 19.000 -0.600 0.000 0.831 29 A HN 0.504 nan 8.150 nan 0.000 0.444 30 I N -0.627 119.972 120.570 0.048 0.000 2.145 30 I HA -0.357 3.813 4.170 0.000 0.000 0.244 30 I C 2.626 178.782 176.117 0.065 0.000 1.075 30 I CA 2.130 63.485 61.300 0.093 0.000 1.332 30 I CB -0.440 37.574 38.000 0.024 0.000 1.033 30 I HN 0.502 nan 8.210 nan 0.000 0.410 31 E N 0.683 120.899 120.200 0.027 0.000 2.051 31 E HA -0.200 4.150 4.350 0.000 0.000 0.192 31 E C 2.347 178.958 176.600 0.018 0.000 0.991 31 E CA 1.120 57.528 56.400 0.012 0.000 0.799 31 E CB -0.010 29.688 29.700 -0.003 0.000 0.748 31 E HN 0.441 nan 8.360 nan 0.000 0.449 32 L N -0.102 121.140 121.223 0.032 0.000 2.217 32 L HA -0.062 4.278 4.340 0.000 0.000 0.211 32 L C 2.311 179.202 176.870 0.034 0.000 1.107 32 L CA 0.684 55.541 54.840 0.029 0.000 0.783 32 L CB -0.135 41.945 42.059 0.034 0.000 0.919 32 L HN 0.154 nan 8.230 nan 0.000 0.442 33 A N -1.102 121.762 122.820 0.074 0.000 2.119 33 A HA -0.084 4.236 4.320 0.000 0.000 0.216 33 A C 2.205 179.760 177.584 -0.048 0.000 1.152 33 A CA 1.481 53.501 52.037 -0.029 0.000 0.708 33 A CB -0.445 18.521 19.000 -0.057 0.000 0.805 33 A HN 0.317 nan 8.150 nan 0.000 0.460 34 T N -0.455 114.093 114.554 -0.011 0.000 2.978 34 T HA -0.019 4.331 4.350 0.000 0.000 0.262 34 T C 1.699 176.386 174.700 -0.022 0.000 1.063 34 T CA 1.372 63.461 62.100 -0.018 0.000 1.140 34 T CB 0.010 68.874 68.868 -0.006 0.000 0.886 34 T HN 0.635 nan 8.240 nan 0.000 0.470 35 E N 0.584 120.774 120.200 -0.017 0.000 2.051 35 E HA 0.093 4.443 4.350 0.000 0.000 0.189 35 E C 0.592 177.178 176.600 -0.024 0.000 0.979 35 E CA 0.768 57.158 56.400 -0.017 0.000 0.803 35 E CB 0.316 30.009 29.700 -0.011 0.000 0.761 35 E HN 0.288 nan 8.360 nan 0.000 0.451 36 K N 0.714 121.096 120.400 -0.031 0.000 2.350 36 K HA 0.133 4.453 4.320 0.000 0.000 0.241 36 K C -0.666 175.896 176.600 -0.062 0.000 0.994 36 K CA -0.760 55.505 56.287 -0.037 0.000 0.839 36 K CB 1.474 33.956 32.500 -0.030 0.000 1.244 36 K HN -0.047 nan 8.250 nan 0.000 0.443 37 E N 2.959 123.121 120.200 -0.064 0.000 2.349 37 E HA 0.011 4.361 4.350 0.000 0.000 0.265 37 E C 0.778 177.308 176.600 -0.116 0.000 1.064 37 E CA -0.283 56.063 56.400 -0.091 0.000 0.886 37 E CB 0.906 30.565 29.700 -0.068 0.000 1.036 37 E HN 0.593 nan 8.360 nan 0.000 0.413 38 L N 1.441 122.554 121.223 -0.184 0.000 2.113 38 L HA -0.369 3.971 4.340 0.000 0.000 0.221 38 L C 2.239 179.047 176.870 -0.102 0.000 1.084 38 L CA 2.616 57.322 54.840 -0.224 0.000 0.787 38 L CB -0.562 41.352 42.059 -0.242 0.000 0.893 38 L HN 0.813 nan 8.230 nan 0.000 0.440 39 A N -0.906 121.875 122.820 -0.064 0.000 1.969 39 A HA -0.147 4.173 4.320 0.000 0.000 0.218 39 A C 1.969 179.549 177.584 -0.007 0.000 1.169 39 A CA 1.043 53.066 52.037 -0.023 0.000 0.635 39 A CB -0.264 18.726 19.000 -0.018 0.000 0.810 39 A HN 0.397 nan 8.150 nan 0.000 0.445 40 R N -0.390 120.099 120.500 -0.019 0.000 2.300 40 R HA 0.179 4.519 4.340 0.000 0.000 0.199 40 R C 0.168 176.463 176.300 -0.008 0.000 0.920 40 R CA -0.036 56.061 56.100 -0.006 0.000 1.046 40 R CB -1.100 29.194 30.300 -0.010 0.000 0.984 40 R HN 0.326 nan 8.270 nan 0.000 0.493 41 V N 2.560 122.468 119.914 -0.011 0.000 2.585 41 V HA -0.017 4.103 4.120 0.000 0.000 0.296 41 V C 0.648 176.749 176.094 0.012 0.000 1.035 41 V CA 0.430 62.735 62.300 0.010 0.000 1.084 41 V CB 0.794 32.656 31.823 0.065 0.000 0.953 41 V HN 0.198 nan 8.190 nan 0.000 0.483 45 E N 2.036 122.009 120.200 -0.378 0.000 2.158 45 E HA 0.019 4.369 4.350 0.000 0.000 0.191 45 E C 1.852 178.396 176.600 -0.093 0.000 0.982 45 E CA 1.502 57.779 56.400 -0.204 0.000 0.823 45 E CB -0.019 29.511 29.700 -0.284 0.000 0.766 45 E HN 0.397 nan 8.360 nan 0.000 0.468 46 V N 0.924 120.777 119.914 -0.101 0.000 2.343 46 V HA -0.273 3.847 4.120 0.000 0.000 0.247 46 V C 2.345 178.408 176.094 -0.051 0.000 1.051 46 V CA 1.854 64.104 62.300 -0.084 0.000 1.036 46 V CB -1.012 30.734 31.823 -0.129 0.000 0.654 46 V HN 0.427 nan 8.190 nan 0.000 0.451 47 A N 0.081 122.888 122.820 -0.021 0.000 1.845 47 A HA -0.261 4.059 4.320 0.000 0.000 0.215 47 A C 2.347 179.950 177.584 0.031 0.000 1.195 47 A CA 2.200 54.251 52.037 0.023 0.000 0.616 47 A CB -0.612 18.429 19.000 0.067 0.000 0.832 47 A HN 0.507 nan 8.150 nan 0.000 0.443 48 K N -0.578 119.848 120.400 0.044 0.000 2.034 48 K HA -0.287 4.033 4.320 0.000 0.000 0.214 48 K C 2.256 178.868 176.600 0.020 0.000 1.051 48 K CA 2.147 58.460 56.287 0.043 0.000 0.931 48 K CB -0.223 32.315 32.500 0.064 0.000 0.715 48 K HN 0.280 nan 8.250 nan 0.000 0.446 49 R N 0.235 120.737 120.500 0.003 0.000 2.120 49 R HA -0.045 4.295 4.340 0.000 0.000 0.234 49 R C 1.838 178.132 176.300 -0.009 0.000 1.123 49 R CA 1.594 57.690 56.100 -0.006 0.000 0.975 49 R CB -0.391 29.898 30.300 -0.019 0.000 0.866 49 R HN 0.355 nan 8.270 nan 0.000 0.446 50 A N -0.690 122.123 122.820 -0.011 0.000 2.169 50 A HA 0.278 4.598 4.320 0.000 0.000 0.212 50 A C 1.108 178.695 177.584 0.005 0.000 1.153 50 A CA 0.519 52.549 52.037 -0.012 0.000 0.756 50 A CB -0.434 18.554 19.000 -0.021 0.000 0.813 50 A HN 0.495 nan 8.150 nan 0.000 0.471 51 G N -0.413 108.396 108.800 0.015 0.000 2.385 51 G HA2 0.075 4.035 3.960 0.000 0.000 0.294 51 G HA3 0.075 4.035 3.960 0.000 0.000 0.294 51 G C -0.030 174.890 174.900 0.033 0.000 1.070 51 G CA 0.612 45.726 45.100 0.023 0.000 1.172 51 G HN 1.869 nan 8.290 nan 0.000 0.516 52 V N -2.745 117.196 119.914 0.045 0.000 3.114 52 V HA 0.972 5.092 4.120 0.000 0.000 0.308 52 V C 0.496 176.633 176.094 0.072 0.000 1.168 52 V CA -0.763 61.574 62.300 0.062 0.000 1.015 52 V CB 1.573 33.444 31.823 0.081 0.000 1.050 52 V HN 2.042 nan 8.190 nan 0.000 0.433 53 A N 2.067 124.933 122.820 0.076 0.000 2.511 53 A HA 0.442 4.762 4.320 0.000 0.000 0.242 53 A C 1.066 178.713 177.584 0.104 0.000 1.069 53 A CA 0.274 52.358 52.037 0.078 0.000 0.763 53 A CB -0.120 18.919 19.000 0.066 0.000 1.001 53 A HN 1.309 nan 8.150 nan 0.000 0.498 54 I N 2.552 123.195 120.570 0.121 0.000 2.335 54 I HA -0.201 3.969 4.170 0.000 0.000 0.251 54 I C 2.178 178.434 176.117 0.231 0.000 1.129 54 I CA 1.794 63.206 61.300 0.187 0.000 1.402 54 I CB -0.199 37.931 38.000 0.218 0.000 1.069 54 I HN 0.822 nan 8.210 nan 0.000 0.424 55 G N -0.383 108.500 108.800 0.139 0.000 2.446 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 55 G C 1.529 176.485 174.900 0.095 0.000 1.168 55 G CA 1.390 46.550 45.100 0.099 0.000 0.771 55 G HN 0.328 nan 8.290 nan 0.000 0.551 56 T N 0.940 115.549 114.554 0.091 0.000 2.708 56 T HA -0.114 4.236 4.350 0.000 0.000 0.266 56 T C 2.271 177.049 174.700 0.131 0.000 1.037 56 T CA 1.180 63.334 62.100 0.091 0.000 1.146 56 T CB -0.282 68.669 68.868 0.139 0.000 0.865 56 T HN 0.138 nan 8.240 nan 0.000 0.435 57 L N 0.261 121.575 121.223 0.151 0.000 1.990 57 L HA -0.152 4.188 4.340 0.000 0.000 0.213 57 L C 2.051 178.968 176.870 0.080 0.000 1.072 57 L CA 1.883 56.803 54.840 0.134 0.000 0.755 57 L CB -0.762 41.316 42.059 0.032 0.000 0.889 57 L HN 0.316 nan 8.230 nan 0.000 0.432 58 Y N -0.877 119.450 120.300 0.045 0.000 2.421 58 Y HA -0.191 4.359 4.550 -0.000 0.000 0.292 58 Y C 2.650 178.487 175.900 -0.105 0.000 1.136 58 Y CA 1.267 59.366 58.100 -0.001 0.000 1.255 58 Y CB -0.226 38.228 38.460 -0.009 0.000 0.991 58 Y HN 0.276 nan 8.280 nan 0.000 0.552 59 R N -0.271 120.198 120.500 -0.052 0.000 2.066 59 R HA -0.165 4.175 4.340 0.000 0.000 0.232 59 R C 1.570 177.570 176.300 -0.499 0.000 1.131 59 R CA 1.854 57.775 56.100 -0.297 0.000 0.955 59 R CB -1.191 28.862 30.300 -0.412 0.000 0.851 59 R HN 0.369 nan 8.270 nan 0.000 0.432 60 Y N -1.337 118.825 120.300 -0.230 0.000 2.263 60 Y HA 0.066 4.616 4.550 -0.000 0.000 0.292 60 Y C 0.125 175.495 175.900 -0.883 0.000 1.130 60 Y CA 0.592 58.345 58.100 -0.579 0.000 1.179 60 Y CB 0.251 38.296 38.460 -0.691 0.000 0.998 60 Y HN -0.069 nan 8.280 nan 0.000 0.532 61 F N -0.960 119.013 119.950 0.038 0.000 2.824 61 F HA 0.363 4.890 4.527 0.000 0.000 0.375 61 F C -2.295 173.424 175.800 -0.134 0.000 1.190 61 F CA -3.167 54.817 58.000 -0.027 0.000 1.180 61 F CB 1.058 40.020 39.000 -0.062 0.000 1.477 61 F HN -0.210 nan 8.300 nan 0.000 0.542 62 P HA -0.044 nan 4.420 nan 0.000 0.231 62 P C 0.129 177.476 177.300 0.078 0.000 1.158 62 P CA 1.061 64.103 63.100 -0.097 0.000 0.763 62 P CB 0.308 31.780 31.700 -0.380 0.000 0.805 63 S N -3.670 112.095 115.700 0.108 0.000 2.661 63 S HA 0.361 4.831 4.470 0.000 0.000 0.268 63 S C 0.572 175.287 174.600 0.191 0.000 1.162 63 S CA -0.876 57.465 58.200 0.236 0.000 0.817 63 S CB 0.979 64.379 63.200 0.335 0.000 1.141 63 S HN -0.296 nan 8.310 nan 0.000 0.477 64 K N 0.442 120.939 120.400 0.162 0.000 2.026 64 K HA -0.034 4.286 4.320 0.000 0.000 0.208 64 K C 2.007 178.739 176.600 0.219 0.000 1.048 64 K CA 2.139 58.522 56.287 0.159 0.000 0.929 64 K CB -0.828 31.799 32.500 0.211 0.000 0.713 64 K HN 0.679 nan 8.250 nan 0.000 0.439 65 T N 0.294 114.971 114.554 0.205 0.000 2.665 65 T HA -0.194 4.156 4.350 0.000 0.000 0.268 65 T C 1.514 176.265 174.700 0.085 0.000 1.035 65 T CA 1.883 64.066 62.100 0.138 0.000 1.151 65 T CB -0.510 68.391 68.868 0.054 0.000 0.862 65 T HN 0.333 nan 8.240 nan 0.000 0.438 66 H N 0.326 119.461 119.070 0.108 0.000 2.387 66 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 66 H C 2.052 177.429 175.328 0.081 0.000 1.099 66 H CA 1.175 57.312 56.048 0.148 0.000 1.315 66 H CB -0.474 29.420 29.762 0.220 0.000 1.380 66 H HN 0.127 nan 8.280 nan 0.000 0.513 67 L N -0.630 120.570 121.223 -0.039 0.000 2.005 67 L HA -0.090 4.250 4.340 0.000 0.000 0.207 67 L C 1.561 178.081 176.870 -0.584 0.000 1.072 67 L CA 1.571 56.022 54.840 -0.648 0.000 0.744 67 L CB -0.539 41.000 42.059 -0.867 0.000 0.895 67 L HN 0.121 nan 8.230 nan 0.000 0.433 68 F N -1.647 118.236 119.950 -0.111 0.000 2.367 68 F HA -0.064 4.463 4.527 0.000 0.000 0.298 68 F C 2.289 178.079 175.800 -0.017 0.000 1.094 68 F CA 0.919 58.875 58.000 -0.073 0.000 1.409 68 F CB -0.777 38.194 39.000 -0.048 0.000 1.064 68 F HN -0.139 nan 8.300 nan 0.000 0.528 69 V N 0.029 120.015 119.914 0.121 0.000 2.295 69 V HA -0.317 3.803 4.120 0.000 0.000 0.246 69 V C 2.601 178.748 176.094 0.089 0.000 1.049 69 V CA 1.905 64.269 62.300 0.105 0.000 1.024 69 V CB -1.299 30.564 31.823 0.066 0.000 0.648 69 V HN 0.346 nan 8.190 nan 0.000 0.447 70 A N -0.557 122.300 122.820 0.061 0.000 1.972 70 A HA -0.034 4.286 4.320 0.000 0.000 0.219 70 A C 1.501 179.098 177.584 0.021 0.000 1.169 70 A CA 1.030 53.128 52.037 0.101 0.000 0.635 70 A CB -0.467 18.673 19.000 0.234 0.000 0.810 70 A HN 0.324 nan 8.150 nan 0.000 0.446 74 D N 0.053 120.465 120.400 0.020 0.000 2.162 74 D HA -0.131 4.509 4.640 0.000 0.000 0.203 74 D C 2.020 178.308 176.300 -0.020 0.000 0.967 74 D CA 1.428 55.436 54.000 0.012 0.000 0.840 74 D CB 0.315 41.130 40.800 0.026 0.000 0.972 74 D HN 0.333 nan 8.370 nan 0.000 0.482 75 Q N 0.170 119.957 119.800 -0.022 0.000 2.046 75 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 75 Q C 2.577 178.510 176.000 -0.113 0.000 0.975 75 Q CA 0.820 56.600 55.803 -0.039 0.000 0.836 75 Q CB -0.359 28.378 28.738 -0.002 0.000 0.896 75 Q HN 0.468 nan 8.270 nan 0.000 0.428 76 I N 1.583 122.036 120.570 -0.195 0.000 2.118 76 I HA -0.319 3.851 4.170 0.000 0.000 0.241 76 I C 1.786 177.748 176.117 -0.258 0.000 1.070 76 I CA 1.428 62.486 61.300 -0.403 0.000 1.327 76 I CB -0.400 37.260 38.000 -0.567 0.000 1.034 76 I HN 0.123 nan 8.210 nan 0.000 0.405 77 D N 0.665 120.979 120.400 -0.145 0.000 2.133 77 D HA -0.131 4.509 4.640 0.000 0.000 0.195 77 D C 1.463 177.728 176.300 -0.058 0.000 0.997 77 D CA 1.091 55.043 54.000 -0.081 0.000 0.840 77 D CB -0.203 40.574 40.800 -0.038 0.000 0.947 77 D HN 0.301 nan 8.370 nan 0.000 0.452 81 V N 1.420 121.380 119.914 0.076 0.000 2.814 81 V HA 0.384 4.504 4.120 0.000 0.000 0.307 81 V C 1.707 177.767 176.094 -0.056 0.000 1.089 81 V CA 2.482 64.790 62.300 0.012 0.000 1.212 81 V CB 0.859 32.669 31.823 -0.021 0.000 0.912 81 V HN 1.896 nan 8.190 nan 0.000 0.497 82 G N 4.717 113.485 108.800 -0.054 0.000 2.184 82 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 82 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 82 G C 0.025 174.829 174.900 -0.160 0.000 0.975 82 G CA 0.401 45.424 45.100 -0.128 0.000 0.642 82 G HN 0.768 nan 8.290 nan 0.000 0.536 83 F N 2.208 122.137 119.950 -0.035 0.000 2.456 83 F HA 0.379 4.906 4.527 0.000 0.000 0.358 83 F C 1.434 177.212 175.800 -0.036 0.000 1.095 83 F CA -0.430 57.548 58.000 -0.036 0.000 1.216 83 F CB 0.722 39.698 39.000 -0.040 0.000 1.125 83 F HN -0.111 nan 8.300 nan 0.000 0.549 84 K N 4.060 124.566 120.400 0.178 0.000 2.543 84 K HA -0.123 4.197 4.320 0.000 0.000 0.279 84 K C 0.762 177.402 176.600 0.067 0.000 1.001 84 K CA 0.493 56.833 56.287 0.089 0.000 1.088 84 K CB 0.486 33.023 32.500 0.062 0.000 0.863 84 K HN 0.706 nan 8.250 nan 0.000 0.488 85 K N 0.619 121.036 120.400 0.028 0.000 2.361 85 K HA -0.020 4.300 4.320 0.000 0.000 0.196 85 K C 0.633 177.216 176.600 -0.029 0.000 1.039 85 K CA 0.501 56.787 56.287 -0.001 0.000 1.001 85 K CB 0.370 32.868 32.500 -0.002 0.000 0.795 85 K HN 0.255 nan 8.250 nan 0.000 0.495 86 S N 0.666 116.352 115.700 -0.024 0.000 2.300 86 S HA 0.391 4.861 4.470 0.000 0.000 0.172 86 S C -0.453 174.125 174.600 -0.036 0.000 1.484 86 S CA -0.605 57.571 58.200 -0.041 0.000 1.265 86 S CB 0.283 63.464 63.200 -0.032 0.000 1.313 86 S HN 0.329 nan 8.310 nan 0.000 0.387 96 A N 1.492 124.385 122.820 0.122 0.000 1.978 96 A HA -0.110 4.210 4.320 0.000 0.000 0.220 96 A C 2.236 179.882 177.584 0.104 0.000 1.170 96 A CA 2.106 54.231 52.037 0.147 0.000 0.636 96 A CB -0.632 18.484 19.000 0.193 0.000 0.810 96 A HN 0.195 nan 8.150 nan 0.000 0.448 97 V N -1.381 118.568 119.914 0.058 0.000 2.295 97 V HA -0.284 3.836 4.120 0.000 0.000 0.246 97 V C 2.344 178.468 176.094 0.051 0.000 1.049 97 V CA 2.129 64.439 62.300 0.017 0.000 1.024 97 V CB -1.056 30.773 31.823 0.010 0.000 0.648 97 V HN 0.762 nan 8.190 nan 0.000 0.447 98 Y N 1.815 122.120 120.300 0.010 0.000 2.114 98 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 98 Y C 2.538 178.459 175.900 0.035 0.000 1.143 98 Y CA 1.982 60.096 58.100 0.022 0.000 1.135 98 Y CB -0.648 37.828 38.460 0.027 0.000 0.980 98 Y HN 0.264 nan 8.280 nan 0.000 0.499 99 N N 0.201 118.817 118.700 -0.140 0.000 2.091 99 N HA -0.223 4.517 4.740 0.000 0.000 0.193 99 N C 1.920 177.346 175.510 -0.140 0.000 1.021 99 N CA 2.137 55.081 53.050 -0.177 0.000 0.862 99 N CB -0.530 37.967 38.487 0.016 0.000 1.018 99 N HN 0.356 nan 8.380 nan 0.000 0.429 100 V N 1.360 121.244 119.914 -0.051 0.000 2.307 100 V HA -0.151 3.969 4.120 0.000 0.000 0.245 100 V C 2.355 178.381 176.094 -0.113 0.000 1.045 100 V CA 1.010 63.292 62.300 -0.031 0.000 1.024 100 V CB -0.364 31.476 31.823 0.029 0.000 0.651 100 V HN 0.163 nan 8.190 nan 0.000 0.449 101 L N -0.456 120.664 121.223 -0.171 0.000 2.083 101 L HA -0.091 4.249 4.340 0.000 0.000 0.209 101 L C 2.384 179.227 176.870 -0.046 0.000 1.083 101 L CA 1.498 56.210 54.840 -0.214 0.000 0.752 101 L CB -0.990 40.934 42.059 -0.224 0.000 0.899 101 L HN 0.132 nan 8.230 nan 0.000 0.433 102 V N -0.556 119.239 119.914 -0.198 0.000 2.307 102 V HA -0.272 3.848 4.120 0.000 0.000 0.245 102 V C 2.794 178.854 176.094 -0.056 0.000 1.045 102 V CA 1.630 63.824 62.300 -0.177 0.000 1.024 102 V CB -0.371 31.160 31.823 -0.485 0.000 0.651 102 V HN 0.418 nan 8.190 nan 0.000 0.449 103 R N 1.022 121.477 120.500 -0.075 0.000 2.105 103 R HA -0.116 4.224 4.340 0.000 0.000 0.239 103 R C 2.033 178.349 176.300 0.027 0.000 1.135 103 R CA 2.050 58.135 56.100 -0.025 0.000 0.967 103 R CB -0.979 29.300 30.300 -0.034 0.000 0.861 103 R HN 0.469 nan 8.270 nan 0.000 0.442 104 A N -0.873 121.981 122.820 0.057 0.000 1.873 104 A HA -0.114 4.206 4.320 0.000 0.000 0.215 104 A C 2.236 179.970 177.584 0.249 0.000 1.186 104 A CA 1.995 54.119 52.037 0.145 0.000 0.616 104 A CB -1.085 17.989 19.000 0.124 0.000 0.823 104 A HN 0.460 nan 8.150 nan 0.000 0.442 105 T N -0.717 114.019 114.554 0.303 0.000 2.684 105 T HA -0.185 4.165 4.350 0.000 0.000 0.267 105 T C 2.089 176.835 174.700 0.076 0.000 1.036 105 T CA 1.737 63.963 62.100 0.211 0.000 1.148 105 T CB -0.226 68.763 68.868 0.202 0.000 0.863 105 T HN 0.553 nan 8.240 nan 0.000 0.436 106 R N 0.323 120.859 120.500 0.059 0.000 2.092 106 R HA -0.017 4.323 4.340 0.000 0.000 0.231 106 R C 2.646 178.958 176.300 0.022 0.000 1.119 106 R CA 1.366 57.481 56.100 0.026 0.000 0.970 106 R CB -0.473 29.837 30.300 0.016 0.000 0.864 106 R HN 0.437 nan 8.270 nan 0.000 0.440 107 G N 0.244 109.064 108.800 0.033 0.000 2.464 107 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 107 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 107 G C 1.128 176.043 174.900 0.026 0.000 1.138 107 G CA -0.015 45.100 45.100 0.024 0.000 0.793 107 G HN 0.119 nan 8.290 nan 0.000 0.539 108 L N 0.591 121.839 121.223 0.042 0.000 2.072 108 L HA 0.166 4.506 4.340 0.000 0.000 0.205 108 L C 2.578 179.440 176.870 -0.013 0.000 1.079 108 L CA 0.782 55.636 54.840 0.024 0.000 0.752 108 L CB -0.706 41.377 42.059 0.040 0.000 0.906 108 L HN 0.083 nan 8.230 nan 0.000 0.436 109 L N -0.638 120.571 121.223 -0.022 0.000 2.362 109 L HA -0.102 4.238 4.340 0.000 0.000 0.219 109 L C 2.333 179.189 176.870 -0.024 0.000 1.134 109 L CA 1.193 56.012 54.840 -0.035 0.000 0.807 109 L CB -0.945 41.091 42.059 -0.038 0.000 0.927 109 L HN 0.349 nan 8.230 nan 0.000 0.447 110 R N -0.287 120.205 120.500 -0.013 0.000 2.276 110 R HA 0.042 4.382 4.340 0.000 0.000 0.196 110 R C 0.379 176.671 176.300 -0.013 0.000 0.961 110 R CA 0.132 56.225 56.100 -0.011 0.000 1.024 110 R CB 0.225 30.521 30.300 -0.006 0.000 0.940 110 R HN 0.189 nan 8.270 nan 0.000 0.480 111 R N 0.358 120.849 120.500 -0.014 0.000 2.868 111 R HA 0.179 4.519 4.340 0.000 0.000 0.289 111 R C -2.096 174.188 176.300 -0.027 0.000 1.443 111 R CA -1.522 54.569 56.100 -0.016 0.000 1.651 111 R CB 0.950 31.246 30.300 -0.008 0.000 1.242 111 R HN -0.013 nan 8.270 nan 0.000 0.621 112 P HA -0.210 nan 4.420 nan 0.000 0.215 112 P C 1.188 178.455 177.300 -0.054 0.000 1.157 112 P CA 1.324 64.398 63.100 -0.043 0.000 0.868 112 P CB 0.318 31.994 31.700 -0.040 0.000 0.788 113 A N -0.499 122.288 122.820 -0.055 0.000 1.908 113 A HA -0.206 4.114 4.320 0.000 0.000 0.218 113 A C 2.199 179.724 177.584 -0.099 0.000 1.181 113 A CA 1.925 53.916 52.037 -0.076 0.000 0.627 113 A CB -1.731 17.227 19.000 -0.070 0.000 0.818 113 A HN 0.214 nan 8.150 nan 0.000 0.445 114 L N -0.249 120.934 121.223 -0.068 0.000 2.056 114 L HA -0.061 4.279 4.340 0.000 0.000 0.207 114 L C 2.435 179.274 176.870 -0.051 0.000 1.078 114 L CA 2.639 57.444 54.840 -0.058 0.000 0.749 114 L CB -0.632 41.423 42.059 -0.007 0.000 0.901 114 L HN 0.256 nan 8.230 nan 0.000 0.433 115 S N -0.854 114.824 115.700 -0.037 0.000 2.382 115 S HA -0.173 4.297 4.470 0.000 0.000 0.228 115 S C 1.798 176.372 174.600 -0.044 0.000 1.027 115 S CA 1.688 59.871 58.200 -0.027 0.000 0.991 115 S CB -0.624 62.551 63.200 -0.042 0.000 0.823 115 S HN 0.601 nan 8.310 nan 0.000 0.469 116 T N 2.475 116.986 114.554 -0.072 0.000 2.746 116 T HA 0.117 4.467 4.350 0.000 0.000 0.267 116 T C 1.166 175.798 174.700 -0.113 0.000 1.039 116 T CA 0.961 63.013 62.100 -0.079 0.000 1.142 116 T CB -0.398 68.418 68.868 -0.087 0.000 0.866 116 T HN 0.512 nan 8.240 nan 0.000 0.444 120 Q N 1.323 121.152 119.800 0.048 0.000 2.084 120 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 120 Q C 2.142 178.163 176.000 0.034 0.000 0.978 120 Q CA 2.432 58.249 55.803 0.023 0.000 0.844 120 Q CB 0.155 28.884 28.738 -0.016 0.000 0.898 120 Q HN 0.430 nan 8.270 nan 0.000 0.426 121 S N -0.205 115.524 115.700 0.048 0.000 2.370 121 S HA -0.147 4.323 4.470 0.000 0.000 0.226 121 S C 1.961 176.602 174.600 0.068 0.000 1.033 121 S CA 1.667 59.913 58.200 0.075 0.000 1.011 121 S CB -0.278 63.012 63.200 0.150 0.000 0.852 121 S HN 0.433 nan 8.310 nan 0.000 0.457 122 T N 1.734 116.346 114.554 0.097 0.000 2.851 122 T HA -0.046 4.304 4.350 0.000 0.000 0.262 122 T C 2.250 176.948 174.700 -0.004 0.000 1.043 122 T CA 1.383 63.526 62.100 0.072 0.000 1.140 122 T CB -0.337 68.629 68.868 0.165 0.000 0.872 122 T HN 0.618 nan 8.240 nan 0.000 0.446 123 S N 1.670 117.375 115.700 0.008 0.000 2.481 123 S HA -0.067 4.403 4.470 0.000 0.000 0.231 123 S C 1.913 176.498 174.600 -0.025 0.000 0.996 123 S CA 1.163 59.340 58.200 -0.038 0.000 0.942 123 S CB -0.703 62.494 63.200 -0.005 0.000 0.768 123 S HN 0.624 nan 8.310 nan 0.000 0.520 124 T N -1.287 113.263 114.554 -0.006 0.000 3.069 124 T HA 0.602 4.952 4.350 0.000 0.000 0.252 124 T C 0.421 175.115 174.700 -0.011 0.000 1.053 124 T CA 0.073 62.170 62.100 -0.005 0.000 0.964 124 T CB 0.107 68.978 68.868 0.006 0.000 1.005 124 T HN 0.475 nan 8.240 nan 0.000 0.532 125 A N 2.280 125.087 122.820 -0.021 0.000 2.279 125 A HA 0.467 4.787 4.320 0.000 0.000 0.306 125 A C 0.256 177.819 177.584 -0.034 0.000 1.300 125 A CA -0.729 51.288 52.037 -0.035 0.000 0.925 125 A CB 0.000 18.974 19.000 -0.045 0.000 1.152 125 A HN 0.391 nan 8.150 nan 0.000 0.544 126 N N 2.730 121.415 118.700 -0.025 0.000 2.497 126 N HA 0.091 4.831 4.740 0.000 0.000 0.271 126 N C 1.044 176.545 175.510 -0.015 0.000 1.142 126 N CA -0.162 52.879 53.050 -0.014 0.000 0.965 126 N CB 1.366 39.852 38.487 -0.001 0.000 1.077 126 N HN 0.278 nan 8.380 nan 0.000 0.462 127 V N 3.624 123.534 119.914 -0.007 0.000 2.759 127 V HA -0.173 3.947 4.120 0.000 0.000 0.256 127 V C 2.256 178.360 176.094 0.017 0.000 1.080 127 V CA 1.852 64.153 62.300 0.002 0.000 1.101 127 V CB -0.936 30.890 31.823 0.005 0.000 0.698 127 V HN 0.782 nan 8.190 nan 0.000 0.477 128 A N -0.127 122.705 122.820 0.019 0.000 1.898 128 A HA -0.155 4.165 4.320 0.000 0.000 0.216 128 A C 2.495 180.109 177.584 0.051 0.000 1.181 128 A CA 2.128 54.184 52.037 0.032 0.000 0.620 128 A CB -0.531 18.485 19.000 0.027 0.000 0.819 128 A HN 0.496 nan 8.150 nan 0.000 0.442 129 S N -1.299 114.428 115.700 0.046 0.000 2.377 129 S HA 0.069 4.539 4.470 0.000 0.000 0.223 129 S C 0.498 175.158 174.600 0.100 0.000 1.030 129 S CA 1.073 59.323 58.200 0.083 0.000 0.970 129 S CB 0.077 63.312 63.200 0.057 0.000 0.830 129 S HN 0.230 nan 8.310 nan 0.000 0.473 130 V N 2.839 122.738 119.914 -0.024 0.000 2.380 130 V HA 0.253 4.373 4.120 0.000 0.000 0.268 130 V C -2.140 173.947 176.094 -0.011 0.000 1.008 130 V CA -1.446 60.770 62.300 -0.140 0.000 0.823 130 V CB 1.276 32.881 31.823 -0.363 0.000 1.053 130 V HN 0.093 nan 8.190 nan 0.000 0.446 131 P HA -0.147 nan 4.420 nan 0.000 0.217 131 P C 1.001 178.335 177.300 0.056 0.000 1.148 131 P CA 1.295 64.432 63.100 0.062 0.000 0.834 131 P CB 0.352 32.100 31.700 0.081 0.000 0.783 132 D N -1.187 119.257 120.400 0.073 0.000 2.350 132 D HA -0.027 4.613 4.640 0.000 0.000 0.216 132 D C 1.884 178.217 176.300 0.056 0.000 0.968 132 D CA 0.820 54.867 54.000 0.077 0.000 0.894 132 D CB -0.579 40.291 40.800 0.117 0.000 0.909 132 D HN 0.075 nan 8.370 nan 0.000 0.520 133 A N 0.351 123.186 122.820 0.026 0.000 2.019 133 A HA -0.026 4.294 4.320 0.000 0.000 0.219 133 A C 2.285 179.881 177.584 0.020 0.000 1.164 133 A CA 1.808 53.853 52.037 0.013 0.000 0.644 133 A CB -0.707 18.285 19.000 -0.014 0.000 0.805 133 A HN 0.313 nan 8.150 nan 0.000 0.449 134 G N -0.722 108.094 108.800 0.027 0.000 2.395 134 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 134 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 134 G C 1.598 176.527 174.900 0.048 0.000 1.177 134 G CA 0.799 45.918 45.100 0.031 0.000 0.794 134 G HN 0.467 nan 8.290 nan 0.000 0.532 135 K N 0.218 120.651 120.400 0.054 0.000 2.144 135 K HA -0.169 4.151 4.320 0.000 0.000 0.209 135 K C 2.642 179.289 176.600 0.079 0.000 1.047 135 K CA 1.719 58.043 56.287 0.061 0.000 0.927 135 K CB -0.443 32.096 32.500 0.065 0.000 0.716 135 K HN 0.277 nan 8.250 nan 0.000 0.454 136 V N 1.319 121.291 119.914 0.097 0.000 2.332 136 V HA -0.260 3.860 4.120 0.000 0.000 0.248 136 V C 1.454 177.675 176.094 0.213 0.000 1.055 136 V CA 2.330 64.726 62.300 0.159 0.000 1.038 136 V CB -0.312 31.640 31.823 0.215 0.000 0.651 136 V HN 0.263 nan 8.190 nan 0.000 0.450 137 D N 0.121 120.608 120.400 0.145 0.000 2.117 137 D HA -0.170 4.470 4.640 0.000 0.000 0.197 137 D C 2.381 178.763 176.300 0.137 0.000 0.987 137 D CA 1.878 55.964 54.000 0.142 0.000 0.829 137 D CB -0.287 40.555 40.800 0.070 0.000 0.961 137 D HN 0.546 nan 8.370 nan 0.000 0.460 138 R N 0.739 121.296 120.500 0.095 0.000 2.073 138 R HA 0.053 4.393 4.340 0.000 0.000 0.229 138 R C 2.409 178.748 176.300 0.066 0.000 1.120 138 R CA 1.009 57.150 56.100 0.069 0.000 0.967 138 R CB -0.254 30.074 30.300 0.046 0.000 0.862 138 R HN 0.080 nan 8.270 nan 0.000 0.436 139 A N 0.892 123.748 122.820 0.060 0.000 1.883 139 A HA -0.189 4.131 4.320 0.000 0.000 0.217 139 A C 1.896 179.479 177.584 -0.001 0.000 1.186 139 A CA 1.263 53.303 52.037 0.006 0.000 0.624 139 A CB -0.601 18.380 19.000 -0.031 0.000 0.822 139 A HN 0.204 nan 8.150 nan 0.000 0.444 140 F N -0.154 119.808 119.950 0.021 0.000 2.134 140 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 140 F C 2.490 178.271 175.800 -0.032 0.000 1.097 140 F CA 1.559 59.556 58.000 -0.005 0.000 1.264 140 F CB -0.361 38.672 39.000 0.054 0.000 1.001 140 F HN 0.168 nan 8.300 nan 0.000 0.479 141 R N -0.112 120.503 120.500 0.192 0.000 2.073 141 R HA -0.224 4.116 4.340 0.000 0.000 0.234 141 R C 2.235 178.558 176.300 0.038 0.000 1.134 141 R CA 1.726 57.882 56.100 0.093 0.000 0.952 141 R CB -0.406 29.932 30.300 0.064 0.000 0.850 141 R HN 0.197 nan 8.270 nan 0.000 0.433 142 Q N 1.095 120.908 119.800 0.022 0.000 2.124 142 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 142 Q C 1.049 177.015 176.000 -0.056 0.000 0.977 142 Q CA 1.478 57.270 55.803 -0.018 0.000 0.850 142 Q CB -0.341 28.388 28.738 -0.015 0.000 0.901 142 Q HN 0.508 nan 8.270 nan 0.000 0.429 146 D N 0.669 120.926 120.400 -0.237 0.000 2.097 146 D HA -0.064 4.576 4.640 0.000 0.000 0.195 146 D C 2.011 177.931 176.300 -0.634 0.000 0.989 146 D CA 1.675 55.469 54.000 -0.344 0.000 0.827 146 D CB 0.090 40.711 40.800 -0.299 0.000 0.966 146 D HN 0.369 nan 8.370 nan 0.000 0.456 147 A N 1.270 123.548 122.820 -0.905 0.000 1.892 147 A HA -0.134 4.186 4.320 0.000 0.000 0.218 147 A C 2.296 179.662 177.584 -0.363 0.000 1.188 147 A CA 2.559 54.031 52.037 -0.942 0.000 0.631 147 A CB -0.759 17.892 19.000 -0.581 0.000 0.822 147 A HN 0.262 nan 8.150 nan 0.000 0.447 148 A N -1.756 120.924 122.820 -0.234 0.000 2.119 148 A HA 0.368 4.688 4.320 0.000 0.000 0.217 148 A C 1.892 179.410 177.584 -0.110 0.000 1.153 148 A CA 1.343 53.315 52.037 -0.107 0.000 0.692 148 A CB -1.131 17.834 19.000 -0.058 0.000 0.799 148 A HN 2.053 nan 8.150 nan 0.000 0.458 149 G N -0.689 108.013 108.800 -0.164 0.000 2.246 149 G HA2 -0.231 3.729 3.960 0.000 0.000 0.273 149 G HA3 -0.231 3.729 3.960 0.000 0.000 0.273 149 G C -0.053 174.720 174.900 -0.211 0.000 1.055 149 G CA 0.430 45.422 45.100 -0.181 0.000 0.851 149 G HN 0.537 nan 8.290 nan 0.000 0.500 150 I N 0.047 120.558 120.570 -0.097 0.000 2.330 150 I HA 0.306 4.476 4.170 0.000 0.000 0.286 150 I C 1.135 177.222 176.117 -0.050 0.000 1.025 150 I CA -0.833 60.476 61.300 0.014 0.000 1.197 150 I CB 1.270 39.322 38.000 0.087 0.000 1.358 150 I HN 0.108 nan 8.210 nan 0.000 0.467 151 E N 3.526 123.672 120.200 -0.091 0.000 2.076 151 E HA -0.027 4.323 4.350 0.000 0.000 0.190 151 E C 0.067 176.392 176.600 -0.459 0.000 0.979 151 E CA 1.210 57.439 56.400 -0.286 0.000 0.807 151 E CB 0.162 29.650 29.700 -0.353 0.000 0.761 151 E HN 0.473 nan 8.360 nan 0.000 0.454 152 H N 0.989 120.094 119.070 0.059 0.000 2.632 152 H HA 0.245 4.801 4.556 0.000 0.000 0.258 152 H C -2.207 173.143 175.328 0.037 0.000 1.278 152 H CA -2.109 53.962 56.048 0.039 0.000 1.352 152 H CB 0.209 29.989 29.762 0.030 0.000 1.418 152 H HN 0.122 nan 8.280 nan 0.000 0.513 153 P HA 0.014 nan 4.420 nan 0.000 0.271 153 P C 0.670 178.005 177.300 0.059 0.000 1.216 153 P CA -0.099 63.041 63.100 0.066 0.000 0.771 153 P CB 1.199 32.922 31.700 0.038 0.000 0.864 154 T N 1.438 116.015 114.554 0.038 0.000 2.701 154 T HA 0.010 4.360 4.350 0.000 0.000 0.303 154 T C 1.532 176.244 174.700 0.020 0.000 1.030 154 T CA -0.213 61.900 62.100 0.022 0.000 1.010 154 T CB 0.278 69.150 68.868 0.006 0.000 1.007 154 T HN 0.381 nan 8.240 nan 0.000 0.532 155 E N 0.504 120.713 120.200 0.013 0.000 2.299 155 E HA -0.050 4.300 4.350 0.000 0.000 0.193 155 E C 1.915 178.521 176.600 0.009 0.000 0.998 155 E CA 0.290 56.698 56.400 0.012 0.000 0.851 155 E CB 0.150 29.856 29.700 0.010 0.000 0.795 155 E HN 0.474 nan 8.360 nan 0.000 0.492 156 E N 1.383 121.587 120.200 0.006 0.000 2.110 156 E HA -0.157 4.193 4.350 0.000 0.000 0.193 156 E C 1.479 178.083 176.600 0.007 0.000 0.988 156 E CA 0.802 57.205 56.400 0.005 0.000 0.804 156 E CB 0.022 29.723 29.700 0.001 0.000 0.745 156 E HN 0.249 nan 8.360 nan 0.000 0.458 157 D N 0.208 120.614 120.400 0.010 0.000 2.084 157 D HA -0.166 4.474 4.640 0.000 0.000 0.194 157 D C 2.020 178.327 176.300 0.011 0.000 0.990 157 D CA 0.618 54.626 54.000 0.013 0.000 0.826 157 D CB -0.223 40.589 40.800 0.021 0.000 0.971 157 D HN 0.123 nan 8.370 nan 0.000 0.453 158 L N 1.017 122.247 121.223 0.013 0.000 2.042 158 L HA -0.122 4.218 4.340 0.000 0.000 0.210 158 L C 2.529 179.405 176.870 0.009 0.000 1.076 158 L CA 1.531 56.378 54.840 0.012 0.000 0.749 158 L CB -1.315 40.753 42.059 0.015 0.000 0.893 158 L HN 0.025 nan 8.230 nan 0.000 0.432 159 T N -0.576 113.984 114.554 0.008 0.000 2.708 159 T HA -0.153 4.197 4.350 0.000 0.000 0.266 159 T C 1.938 176.641 174.700 0.005 0.000 1.037 159 T CA 1.341 63.445 62.100 0.007 0.000 1.146 159 T CB -0.270 68.602 68.868 0.006 0.000 0.865 159 T HN 0.421 nan 8.240 nan 0.000 0.435 160 A N 1.184 124.007 122.820 0.005 0.000 1.877 160 A HA 0.017 4.337 4.320 0.000 0.000 0.216 160 A C 2.267 179.851 177.584 0.000 0.000 1.186 160 A CA 1.261 53.301 52.037 0.005 0.000 0.620 160 A CB -0.852 18.152 19.000 0.007 0.000 0.822 160 A HN 0.480 nan 8.150 nan 0.000 0.443 161 L N -1.199 120.022 121.223 -0.003 0.000 2.141 161 L HA -0.098 4.242 4.340 0.000 0.000 0.209 161 L C 2.746 179.602 176.870 -0.023 0.000 1.094 161 L CA 1.415 56.246 54.840 -0.015 0.000 0.763 161 L CB -0.396 41.657 42.059 -0.012 0.000 0.908 161 L HN 0.426 nan 8.230 nan 0.000 0.437 162 R N 0.544 121.038 120.500 -0.009 0.000 2.093 162 R HA -0.059 4.281 4.340 0.000 0.000 0.224 162 R C 2.289 178.584 176.300 -0.008 0.000 1.101 162 R CA 0.802 56.897 56.100 -0.008 0.000 0.979 162 R CB -0.037 30.266 30.300 0.004 0.000 0.877 162 R HN 0.318 nan 8.270 nan 0.000 0.441 163 L N 0.861 122.083 121.223 -0.000 0.000 2.017 163 L HA -0.226 4.114 4.340 0.000 0.000 0.208 163 L C 2.492 179.369 176.870 0.012 0.000 1.073 163 L CA 0.799 55.644 54.840 0.008 0.000 0.745 163 L CB -0.557 41.508 42.059 0.011 0.000 0.894 163 L HN 0.235 nan 8.230 nan 0.000 0.432 164 L N 0.147 121.370 121.223 0.000 0.000 2.013 164 L HA -0.184 4.156 4.340 0.000 0.000 0.212 164 L C 2.520 179.380 176.870 -0.017 0.000 1.073 164 L CA 2.078 56.919 54.840 0.001 0.000 0.753 164 L CB -0.517 41.534 42.059 -0.014 0.000 0.890 164 L HN 0.221 nan 8.230 nan 0.000 0.432 165 V N -2.128 117.716 119.914 -0.116 0.000 2.871 165 V HA -0.192 3.928 4.120 0.000 0.000 0.256 165 V C 2.321 178.471 176.094 0.093 0.000 1.082 165 V CA 1.600 63.750 62.300 -0.250 0.000 1.105 165 V CB -0.442 30.944 31.823 -0.728 0.000 0.713 165 V HN 0.635 nan 8.190 nan 0.000 0.473 166 Q N -0.181 119.668 119.800 0.082 0.000 2.079 166 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 166 Q C 2.059 178.155 176.000 0.159 0.000 0.974 166 Q CA 2.125 58.005 55.803 0.128 0.000 0.840 166 Q CB -0.458 28.307 28.738 0.046 0.000 0.898 166 Q HN 0.603 nan 8.270 nan 0.000 0.430 167 L N -0.475 120.820 121.223 0.120 0.000 2.046 167 L HA -0.134 4.206 4.340 0.000 0.000 0.208 167 L C 1.848 178.807 176.870 0.148 0.000 1.077 167 L CA 2.011 56.917 54.840 0.109 0.000 0.747 167 L CB -1.433 40.680 42.059 0.091 0.000 0.896 167 L HN 0.587 nan 8.230 nan 0.000 0.432 168 W N -0.487 120.790 121.300 -0.039 0.000 2.374 168 W HA -0.244 4.416 4.660 0.000 0.000 0.288 168 W C 2.271 178.735 176.519 -0.091 0.000 1.218 168 W CA 1.392 58.684 57.345 -0.088 0.000 1.245 168 W CB -0.446 28.904 29.460 -0.182 0.000 1.126 168 W HN 0.130 nan 8.180 nan 0.000 0.545 169 F N 0.520 120.499 119.950 0.048 0.000 2.171 169 F HA -0.037 4.490 4.527 0.000 0.000 0.300 169 F C 2.623 178.316 175.800 -0.178 0.000 1.090 169 F CA 2.040 59.976 58.000 -0.106 0.000 1.293 169 F CB -1.047 37.980 39.000 0.046 0.000 1.013 169 F HN -0.046 nan 8.300 nan 0.000 0.486 170 G N -0.650 108.199 108.800 0.081 0.000 2.418 170 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 170 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 170 G C 1.788 176.636 174.900 -0.087 0.000 1.158 170 G CA 1.190 46.295 45.100 0.008 0.000 0.771 170 G HN 0.263 nan 8.290 nan 0.000 0.545 171 V N 0.383 120.199 119.914 -0.162 0.000 2.407 171 V HA -0.041 4.079 4.120 0.000 0.000 0.245 171 V C 2.692 178.616 176.094 -0.284 0.000 1.041 171 V CA 1.049 63.235 62.300 -0.189 0.000 1.040 171 V CB -0.221 31.509 31.823 -0.154 0.000 0.671 171 V HN 0.271 nan 8.190 nan 0.000 0.455 172 I N -0.055 120.204 120.570 -0.519 0.000 2.099 172 I HA -0.327 3.843 4.170 0.000 0.000 0.239 172 I C 2.598 178.548 176.117 -0.278 0.000 1.066 172 I CA 1.772 62.764 61.300 -0.515 0.000 1.324 172 I CB -0.551 36.910 38.000 -0.897 0.000 1.037 172 I HN 0.333 nan 8.210 nan 0.000 0.401 173 Q N -0.400 119.274 119.800 -0.210 0.000 2.156 173 Q HA -0.294 4.046 4.340 0.000 0.000 0.211 173 Q C 2.326 178.275 176.000 -0.085 0.000 0.995 173 Q CA 2.454 58.197 55.803 -0.100 0.000 0.877 173 Q CB -0.396 28.319 28.738 -0.037 0.000 0.920 173 Q HN 0.676 nan 8.270 nan 0.000 0.416 174 S N -0.904 114.741 115.700 -0.091 0.000 2.453 174 S HA -0.121 4.349 4.470 0.000 0.000 0.231 174 S C 2.031 176.588 174.600 -0.071 0.000 1.005 174 S CA 0.853 59.013 58.200 -0.067 0.000 0.949 174 S CB -0.335 62.830 63.200 -0.057 0.000 0.774 174 S HN 0.518 nan 8.310 nan 0.000 0.510 175 C N 0.779 120.020 119.300 -0.099 0.000 2.518 175 C HA 0.217 4.677 4.460 0.000 0.000 0.279 175 C C 2.438 177.385 174.990 -0.073 0.000 1.279 175 C CA 0.449 59.416 59.018 -0.085 0.000 1.703 175 C CB -1.517 26.163 27.740 -0.100 0.000 2.072 175 C HN 0.546 nan 8.230 nan 0.000 0.487 176 L N 2.911 124.083 121.223 -0.086 0.000 2.129 176 L HA -0.109 4.231 4.340 0.000 0.000 0.212 176 L C 1.812 178.650 176.870 -0.053 0.000 1.087 176 L CA 2.241 57.039 54.840 -0.070 0.000 0.757 176 L CB -1.160 40.853 42.059 -0.077 0.000 0.896 176 L HN 0.710 nan 8.230 nan 0.000 0.434 177 N N -1.296 117.374 118.700 -0.049 0.000 2.276 177 N HA 0.198 4.938 4.740 0.000 0.000 0.212 177 N C 1.122 176.612 175.510 -0.032 0.000 1.127 177 N CA 0.625 53.653 53.050 -0.037 0.000 0.834 177 N CB 0.086 38.554 38.487 -0.032 0.000 1.014 177 N HN 0.196 nan 8.380 nan 0.000 0.491 178 G N 0.276 109.055 108.800 -0.035 0.000 2.143 178 G HA2 -0.383 3.577 3.960 0.000 0.000 0.249 178 G HA3 -0.383 3.577 3.960 0.000 0.000 0.249 178 G C 0.936 175.821 174.900 -0.025 0.000 0.981 178 G CA 0.371 45.454 45.100 -0.029 0.000 0.665 178 G HN 0.510 nan 8.290 nan 0.000 0.528 179 R N -0.873 119.610 120.500 -0.028 0.000 2.062 179 R HA 0.395 4.735 4.340 0.000 0.000 0.229 179 R C 1.219 177.506 176.300 -0.022 0.000 1.128 179 R CA 1.590 57.676 56.100 -0.023 0.000 0.960 179 R CB 0.048 30.333 30.300 -0.025 0.000 0.855 179 R HN 0.460 nan 8.270 nan 0.000 0.432 180 V N -0.080 119.817 119.914 -0.027 0.000 2.815 180 V HA 0.360 4.480 4.120 0.000 0.000 0.314 180 V C -0.725 175.354 176.094 -0.025 0.000 1.064 180 V CA -0.611 61.674 62.300 -0.024 0.000 0.952 180 V CB 1.978 33.785 31.823 -0.028 0.000 1.020 180 V HN 0.351 nan 8.190 nan 0.000 0.439 181 S N 4.249 119.938 115.700 -0.018 0.000 2.654 181 S HA 0.417 4.887 4.470 0.000 0.000 0.283 181 S C 1.247 175.838 174.600 -0.015 0.000 1.180 181 S CA -0.363 57.827 58.200 -0.018 0.000 1.021 181 S CB 1.059 64.252 63.200 -0.011 0.000 1.018 181 S HN 0.600 nan 8.310 nan 0.000 0.532 182 I N 2.029 122.589 120.570 -0.017 0.000 2.121 182 I HA -0.184 3.986 4.170 0.000 0.000 0.243 182 I C -0.802 175.316 176.117 0.003 0.000 1.047 182 I CA 1.600 62.893 61.300 -0.012 0.000 1.308 182 I CB -1.739 36.255 38.000 -0.010 0.000 1.015 182 I HN 0.550 nan 8.210 nan 0.000 0.410 183 P HA -0.149 nan 4.420 nan 0.000 0.216 183 P C 0.994 178.309 177.300 0.025 0.000 1.150 183 P CA 1.575 64.687 63.100 0.021 0.000 0.837 183 P CB -0.135 31.575 31.700 0.017 0.000 0.786 184 D N -0.396 120.012 120.400 0.014 0.000 2.117 184 D HA -0.116 4.524 4.640 0.000 0.000 0.198 184 D C 1.973 178.284 176.300 0.017 0.000 0.982 184 D CA 1.432 55.440 54.000 0.014 0.000 0.828 184 D CB -0.552 40.251 40.800 0.004 0.000 0.967 184 D HN 0.091 nan 8.370 nan 0.000 0.464 185 A N 1.813 124.635 122.820 0.005 0.000 1.851 185 A HA -0.253 4.067 4.320 0.000 0.000 0.216 185 A C 2.120 179.727 177.584 0.037 0.000 1.195 185 A CA 1.689 53.725 52.037 -0.003 0.000 0.622 185 A CB -0.770 18.206 19.000 -0.040 0.000 0.831 185 A HN 0.178 nan 8.150 nan 0.000 0.444 186 E N -0.561 119.670 120.200 0.051 0.000 2.086 186 E HA -0.239 4.111 4.350 0.000 0.000 0.200 186 E C 2.327 179.008 176.600 0.135 0.000 1.012 186 E CA 1.575 58.034 56.400 0.099 0.000 0.812 186 E CB -0.271 29.479 29.700 0.084 0.000 0.743 186 E HN 0.626 nan 8.360 nan 0.000 0.453 187 S N 0.628 116.383 115.700 0.092 0.000 2.370 187 S HA -0.198 4.272 4.470 0.000 0.000 0.226 187 S C 1.573 176.221 174.600 0.080 0.000 1.033 187 S CA 1.591 59.840 58.200 0.082 0.000 1.011 187 S CB -0.231 62.998 63.200 0.048 0.000 0.852 187 S HN 0.159 nan 8.310 nan 0.000 0.457 188 D N 1.381 121.821 120.400 0.067 0.000 2.123 188 D HA -0.094 4.546 4.640 0.000 0.000 0.196 188 D C 1.868 178.226 176.300 0.096 0.000 0.992 188 D CA 1.497 55.533 54.000 0.061 0.000 0.833 188 D CB -0.490 40.332 40.800 0.036 0.000 0.954 188 D HN 0.716 nan 8.370 nan 0.000 0.455 189 I N -0.235 120.421 120.570 0.143 0.000 2.676 189 I HA -0.117 4.053 4.170 0.000 0.000 0.259 189 I C 2.191 178.472 176.117 0.273 0.000 1.194 189 I CA 0.810 62.235 61.300 0.209 0.000 1.473 189 I CB 0.043 38.196 38.000 0.256 0.000 1.096 189 I HN -0.160 nan 8.210 nan 0.000 0.443 190 R N 1.883 122.541 120.500 0.263 0.000 2.090 190 R HA -0.171 4.169 4.340 0.000 0.000 0.228 190 R C 2.260 178.556 176.300 -0.006 0.000 1.110 190 R CA 1.553 57.704 56.100 0.085 0.000 0.973 190 R CB -0.587 29.675 30.300 -0.063 0.000 0.869 190 R HN 0.339 nan 8.270 nan 0.000 0.440 191 R N 0.933 121.449 120.500 0.027 0.000 2.070 191 R HA 0.005 4.345 4.340 0.000 0.000 0.233 191 R C 2.376 178.693 176.300 0.027 0.000 1.137 191 R CA 2.130 58.237 56.100 0.012 0.000 0.945 191 R CB -0.834 29.476 30.300 0.017 0.000 0.845 191 R HN 0.318 nan 8.270 nan 0.000 0.430 192 A N 0.086 122.940 122.820 0.056 0.000 1.884 192 A HA -0.284 4.036 4.320 0.000 0.000 0.219 192 A C 2.585 180.202 177.584 0.055 0.000 1.197 192 A CA 2.001 54.074 52.037 0.059 0.000 0.637 192 A CB -1.405 17.645 19.000 0.083 0.000 0.827 192 A HN 0.607 nan 8.150 nan 0.000 0.450 193 C N -0.574 118.773 119.300 0.078 0.000 2.413 193 C HA -0.134 4.326 4.460 0.000 0.000 0.277 193 C C 2.438 177.441 174.990 0.022 0.000 1.228 193 C CA 1.296 60.357 59.018 0.071 0.000 1.731 193 C CB -1.336 26.482 27.740 0.129 0.000 2.042 193 C HN 0.651 nan 8.230 nan 0.000 0.468 194 D N 0.398 120.792 120.400 -0.010 0.000 2.178 194 D HA -0.083 4.557 4.640 0.000 0.000 0.201 194 D C 2.034 178.330 176.300 -0.006 0.000 0.980 194 D CA 1.037 55.023 54.000 -0.024 0.000 0.842 194 D CB -0.385 40.388 40.800 -0.045 0.000 0.948 194 D HN 0.479 nan 8.370 nan 0.000 0.472 195 L N -0.309 120.916 121.223 0.003 0.000 2.127 195 L HA 0.028 4.368 4.340 0.000 0.000 0.203 195 L C 2.248 179.123 176.870 0.009 0.000 1.080 195 L CA 0.442 55.286 54.840 0.006 0.000 0.768 195 L CB -0.038 42.026 42.059 0.009 0.000 0.924 195 L HN -0.014 nan 8.230 nan 0.000 0.444 196 L N -0.708 120.525 121.223 0.016 0.000 2.341 196 L HA -0.042 4.298 4.340 0.000 0.000 0.214 196 L C 1.515 178.393 176.870 0.013 0.000 1.115 196 L CA 0.408 55.257 54.840 0.015 0.000 0.820 196 L CB 0.057 42.128 42.059 0.020 0.000 0.944 196 L HN 0.219 nan 8.230 nan 0.000 0.452 197 L N -0.588 120.644 121.223 0.015 0.000 2.791 197 L HA 0.094 4.434 4.340 0.000 0.000 0.239 197 L C 1.734 178.611 176.870 0.011 0.000 1.203 197 L CA -0.368 54.481 54.840 0.015 0.000 1.002 197 L CB 0.175 42.246 42.059 0.021 0.000 1.295 197 L HN 0.038 nan 8.230 nan 0.000 0.504 198 V N -1.113 118.805 119.914 0.007 0.000 2.343 198 V HA -0.201 3.919 4.120 0.000 0.000 0.247 198 V C 1.656 177.752 176.094 0.004 0.000 1.051 198 V CA 1.512 63.814 62.300 0.004 0.000 1.036 198 V CB -0.513 31.311 31.823 0.001 0.000 0.654 198 V HN 0.615 nan 8.190 nan 0.000 0.451 199 N N 0.279 118.981 118.700 0.003 0.000 2.322 199 N HA 0.169 4.909 4.740 0.000 0.000 0.194 199 N C 0.357 175.868 175.510 0.002 0.000 1.126 199 N CA -0.113 52.937 53.050 0.000 0.000 0.845 199 N CB 0.227 38.713 38.487 -0.002 0.000 0.976 199 N HN 0.337 nan 8.380 nan 0.000 0.475 200 L N 2.499 123.727 121.223 0.009 0.000 2.601 200 L HA -0.052 4.288 4.340 0.000 0.000 0.277 200 L C 0.607 177.487 176.870 0.016 0.000 1.219 200 L CA -0.066 54.784 54.840 0.017 0.000 0.915 200 L CB 0.126 42.200 42.059 0.026 0.000 1.160 200 L HN 0.131 nan 8.230 nan 0.000 0.494 201 S N 4.040 119.743 115.700 0.005 0.000 2.564 201 S HA 0.506 4.976 4.470 0.000 0.000 0.278 201 S C -0.177 174.428 174.600 0.008 0.000 1.333 201 S CA -0.037 58.131 58.200 -0.052 0.000 1.048 201 S CB 0.256 63.381 63.200 -0.124 0.000 0.900 201 S HN 0.885 nan 8.310 nan 0.000 0.505 202 H N 0.000 119.074 119.070 0.007 0.000 2.539 202 H HA 0.000 4.556 4.556 0.000 0.000 0.296 202 H CA 0.000 56.053 56.048 0.008 0.000 1.023 202 H CB 0.000 29.765 29.762 0.006 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496