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 3mgq_1_E DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.606 176.600 0.010 0.000 0.988 37 K CA 0.000 56.288 56.287 0.002 0.000 0.838 37 K CB 0.000 32.503 32.500 0.004 0.000 1.064 38 P HA 0.004 nan 4.420 nan 0.000 0.262 38 P C -0.342 176.962 177.300 0.007 0.000 1.182 38 P CA 0.313 63.419 63.100 0.009 0.000 0.761 38 P CB 0.230 31.928 31.700 -0.004 0.000 0.795 39 H N 4.068 123.082 119.070 -0.092 0.000 2.646 39 H HA 0.316 4.872 4.556 -0.000 0.000 0.325 39 H C -0.215 175.005 175.328 -0.180 0.000 1.075 39 H CA -0.191 55.767 56.048 -0.151 0.000 1.421 39 H CB 0.716 30.360 29.762 -0.196 0.000 1.461 39 H HN 0.350 nan 8.280 nan 0.000 0.525 40 R N 4.912 125.040 120.500 -0.620 0.000 2.502 40 R HA 0.144 4.484 4.340 -0.000 0.000 0.300 40 R C -1.030 174.968 176.300 -0.504 0.000 0.984 40 R CA -0.726 55.119 56.100 -0.424 0.000 0.882 40 R CB 1.460 31.644 30.300 -0.193 0.000 1.180 40 R HN 0.580 nan 8.270 nan 0.000 0.444 41 Y N 2.103 122.278 120.300 -0.209 0.000 2.497 41 Y HA 0.093 4.643 4.550 -0.000 0.000 0.334 41 Y C 1.226 177.076 175.900 -0.084 0.000 1.199 41 Y CA 0.061 58.092 58.100 -0.115 0.000 1.425 41 Y CB 0.632 39.080 38.460 -0.020 0.000 1.291 41 Y HN 0.269 nan 8.280 nan 0.000 0.562 42 R N 3.260 123.828 120.500 0.113 0.000 2.707 42 R HA 0.169 4.509 4.340 -0.000 0.000 0.270 42 R C -2.444 173.886 176.300 0.049 0.000 1.083 42 R CA -1.617 54.511 56.100 0.048 0.000 1.182 42 R CB -0.269 30.050 30.300 0.032 0.000 1.084 42 R HN 0.352 nan 8.270 nan 0.000 0.528 43 P HA 0.102 nan 4.420 nan 0.000 0.271 43 P C 0.219 177.525 177.300 0.010 0.000 1.226 43 P CA 0.429 63.539 63.100 0.018 0.000 0.765 43 P CB 0.961 32.667 31.700 0.010 0.000 0.835 44 G N 2.163 110.965 108.800 0.004 0.000 2.231 44 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 44 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 44 G C 1.056 175.942 174.900 -0.022 0.000 0.996 44 G CA 0.336 45.431 45.100 -0.008 0.000 0.645 44 G HN 0.442 nan 8.290 nan 0.000 0.498 45 T N 0.678 115.217 114.554 -0.025 0.000 2.976 45 T HA 0.122 4.472 4.350 -0.000 0.000 0.257 45 T C 2.450 177.069 174.700 -0.134 0.000 1.051 45 T CA 1.572 63.628 62.100 -0.073 0.000 1.141 45 T CB 0.079 68.915 68.868 -0.054 0.000 0.881 45 T HN 0.226 nan 8.240 nan 0.000 0.461 46 V N 1.820 121.669 119.914 -0.108 0.000 2.548 46 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 46 V C 2.816 178.873 176.094 -0.063 0.000 1.055 46 V CA 1.377 63.611 62.300 -0.110 0.000 1.065 46 V CB -1.091 30.704 31.823 -0.047 0.000 0.681 46 V HN 0.475 nan 8.190 nan 0.000 0.462 47 A N 0.209 123.006 122.820 -0.039 0.000 1.858 47 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 47 A C 2.216 179.782 177.584 -0.029 0.000 1.190 47 A CA 1.764 53.787 52.037 -0.023 0.000 0.617 47 A CB -0.602 18.387 19.000 -0.020 0.000 0.827 47 A HN 0.463 nan 8.150 nan 0.000 0.443 48 L N -0.845 120.353 121.223 -0.041 0.000 2.042 48 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 48 L C 2.824 179.659 176.870 -0.058 0.000 1.076 48 L CA 1.909 56.723 54.840 -0.043 0.000 0.749 48 L CB -0.430 41.602 42.059 -0.045 0.000 0.893 48 L HN 0.510 nan 8.230 nan 0.000 0.432 49 R N 0.322 120.770 120.500 -0.086 0.000 2.081 49 R HA -0.201 4.138 4.340 -0.000 0.000 0.235 49 R C 2.079 178.316 176.300 -0.105 0.000 1.131 49 R CA 1.681 57.717 56.100 -0.108 0.000 0.960 49 R CB -0.094 30.116 30.300 -0.151 0.000 0.856 49 R HN 0.401 nan 8.270 nan 0.000 0.436 50 E N 0.379 120.536 120.200 -0.071 0.000 2.051 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 50 E C 2.051 178.658 176.600 0.012 0.000 0.991 50 E CA 1.602 57.978 56.400 -0.040 0.000 0.799 50 E CB -0.106 29.647 29.700 0.089 0.000 0.748 50 E HN 0.388 nan 8.360 nan 0.000 0.449 51 I N 0.663 121.249 120.570 0.027 0.000 2.113 51 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 51 I C 2.552 178.670 176.117 0.001 0.000 1.064 51 I CA 1.375 62.695 61.300 0.033 0.000 1.320 51 I CB -0.332 37.672 38.000 0.007 0.000 1.028 51 I HN 0.050 nan 8.210 nan 0.000 0.406 52 R N 0.203 120.678 120.500 -0.042 0.000 2.091 52 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 52 R C 2.512 178.756 176.300 -0.093 0.000 1.136 52 R CA 1.630 57.695 56.100 -0.058 0.000 0.959 52 R CB -0.331 29.928 30.300 -0.068 0.000 0.856 52 R HN 0.322 nan 8.270 nan 0.000 0.437 53 R N -0.380 120.014 120.500 -0.177 0.000 2.062 53 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 53 R C 1.666 177.792 176.300 -0.291 0.000 1.136 53 R CA 1.732 57.650 56.100 -0.304 0.000 0.948 53 R CB -0.280 29.709 30.300 -0.517 0.000 0.845 53 R HN 0.304 nan 8.270 nan 0.000 0.430 54 Y N 0.283 120.567 120.300 -0.026 0.000 2.395 54 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 54 Y C 2.389 178.278 175.900 -0.017 0.000 1.123 54 Y CA 0.690 58.777 58.100 -0.022 0.000 1.227 54 Y CB 0.134 38.577 38.460 -0.028 0.000 1.012 54 Y HN 0.208 nan 8.280 nan 0.000 0.552 55 Q N 0.194 120.047 119.800 0.088 0.000 2.369 55 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 55 Q C 2.018 178.033 176.000 0.025 0.000 0.963 55 Q CA 0.883 56.716 55.803 0.050 0.000 0.894 55 Q CB 0.106 28.861 28.738 0.029 0.000 0.965 55 Q HN 0.373 nan 8.270 nan 0.000 0.475 56 K N 0.109 120.511 120.400 0.003 0.000 2.186 56 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 56 K C 0.764 177.365 176.600 0.002 0.000 1.052 56 K CA 0.686 56.967 56.287 -0.011 0.000 0.965 56 K CB 0.364 32.840 32.500 -0.041 0.000 0.746 56 K HN 0.123 nan 8.250 nan 0.000 0.457 57 S N -1.088 114.623 115.700 0.019 0.000 2.738 57 S HA 0.175 4.645 4.470 -0.000 0.000 0.284 57 S C 0.668 175.296 174.600 0.047 0.000 1.146 57 S CA -0.206 58.013 58.200 0.031 0.000 0.997 57 S CB 1.550 64.775 63.200 0.041 0.000 1.081 57 S HN 0.211 nan 8.310 nan 0.000 0.553 58 T N -2.989 111.588 114.554 0.039 0.000 3.087 58 T HA 0.191 4.540 4.350 -0.000 0.000 0.283 58 T C 0.261 174.976 174.700 0.025 0.000 0.956 58 T CA -0.287 61.831 62.100 0.031 0.000 0.894 58 T CB -0.283 68.596 68.868 0.017 0.000 1.160 58 T HN 0.785 nan 8.240 nan 0.000 0.532 59 E N 2.212 122.434 120.200 0.036 0.000 2.398 59 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 59 E C -0.373 176.232 176.600 0.008 0.000 1.046 59 E CA -0.655 55.759 56.400 0.023 0.000 0.908 59 E CB 0.575 30.296 29.700 0.035 0.000 0.963 59 E HN 0.117 nan 8.360 nan 0.000 0.431 60 L N 2.769 123.980 121.223 -0.020 0.000 2.490 60 L HA -0.038 4.302 4.340 -0.000 0.000 0.274 60 L C 1.241 178.085 176.870 -0.044 0.000 1.201 60 L CA 0.539 55.348 54.840 -0.051 0.000 0.869 60 L CB -0.097 41.910 42.059 -0.087 0.000 1.123 60 L HN 0.677 nan 8.230 nan 0.000 0.484 61 L N 4.092 125.276 121.223 -0.064 0.000 2.664 61 L HA 0.288 4.627 4.340 -0.000 0.000 0.233 61 L C 0.362 177.192 176.870 -0.067 0.000 1.113 61 L CA 0.051 54.839 54.840 -0.086 0.000 0.896 61 L CB 0.160 42.130 42.059 -0.149 0.000 1.163 61 L HN 0.443 nan 8.230 nan 0.000 0.497 62 I N 0.194 120.737 120.570 -0.045 0.000 2.498 62 I HA 0.246 4.416 4.170 -0.000 0.000 0.301 62 I C 0.256 176.377 176.117 0.006 0.000 0.984 62 I CA -0.746 60.555 61.300 0.001 0.000 1.204 62 I CB 1.224 39.255 38.000 0.052 0.000 1.362 62 I HN 0.029 nan 8.210 nan 0.000 0.471 63 R N 4.348 124.869 120.500 0.035 0.000 2.594 63 R HA 0.184 4.524 4.340 -0.000 0.000 0.272 63 R C 0.634 176.973 176.300 0.064 0.000 1.074 63 R CA -0.721 55.400 56.100 0.035 0.000 1.105 63 R CB 0.609 30.929 30.300 0.033 0.000 1.008 63 R HN 0.491 nan 8.270 nan 0.000 0.472 64 K N 1.409 121.837 120.400 0.047 0.000 1.985 64 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 64 K C 1.969 178.629 176.600 0.099 0.000 1.047 64 K CA 1.207 57.534 56.287 0.065 0.000 0.932 64 K CB -0.498 32.023 32.500 0.035 0.000 0.716 64 K HN 0.358 nan 8.250 nan 0.000 0.439 65 L N 1.656 122.914 121.223 0.058 0.000 1.976 65 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 65 L C -1.114 175.776 176.870 0.034 0.000 1.071 65 L CA 1.790 56.653 54.840 0.038 0.000 0.746 65 L CB -1.490 40.581 42.059 0.021 0.000 0.890 65 L HN 0.074 nan 8.230 nan 0.000 0.432 66 P HA -0.262 nan 4.420 nan 0.000 0.216 66 P C 1.750 179.066 177.300 0.027 0.000 1.154 66 P CA 1.758 64.874 63.100 0.027 0.000 0.865 66 P CB -0.296 31.430 31.700 0.044 0.000 0.789 67 F N 0.254 120.184 119.950 -0.034 0.000 2.102 67 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 67 F C 2.577 178.333 175.800 -0.074 0.000 1.105 67 F CA 1.627 59.602 58.000 -0.042 0.000 1.239 67 F CB -0.730 38.251 39.000 -0.033 0.000 0.991 67 F HN -0.126 nan 8.300 nan 0.000 0.474 68 Q N 0.121 119.933 119.800 0.021 0.000 2.061 68 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 68 Q C 2.414 178.290 176.000 -0.207 0.000 0.984 68 Q CA 1.931 57.674 55.803 -0.099 0.000 0.846 68 Q CB -0.119 28.605 28.738 -0.024 0.000 0.902 68 Q HN 0.417 nan 8.270 nan 0.000 0.421 69 R N -0.083 120.333 120.500 -0.141 0.000 2.083 69 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 69 R C 2.390 178.579 176.300 -0.185 0.000 1.137 69 R CA 1.294 57.314 56.100 -0.134 0.000 0.951 69 R CB -0.520 29.731 30.300 -0.081 0.000 0.851 69 R HN 0.241 nan 8.270 nan 0.000 0.434 70 L N 0.891 121.970 121.223 -0.240 0.000 2.043 70 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 70 L C 2.082 178.763 176.870 -0.315 0.000 1.075 70 L CA 1.629 56.304 54.840 -0.275 0.000 0.752 70 L CB -0.383 41.472 42.059 -0.341 0.000 0.891 70 L HN -0.063 nan 8.230 nan 0.000 0.432 71 V N -0.277 119.370 119.914 -0.445 0.000 2.358 71 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 71 V C 2.718 178.631 176.094 -0.302 0.000 1.047 71 V CA 2.010 64.063 62.300 -0.412 0.000 1.035 71 V CB -0.594 30.902 31.823 -0.545 0.000 0.658 71 V HN 0.452 nan 8.190 nan 0.000 0.452 72 R N -0.391 119.919 120.500 -0.316 0.000 2.115 72 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 72 R C 2.364 178.633 176.300 -0.053 0.000 1.111 72 R CA 1.525 57.525 56.100 -0.167 0.000 0.976 72 R CB -0.217 29.998 30.300 -0.141 0.000 0.870 72 R HN 0.648 nan 8.270 nan 0.000 0.445 73 E N 1.102 121.248 120.200 -0.090 0.000 2.028 73 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 73 E C 1.947 178.512 176.600 -0.059 0.000 0.988 73 E CA 1.039 57.398 56.400 -0.067 0.000 0.799 73 E CB 0.001 29.651 29.700 -0.085 0.000 0.755 73 E HN 0.231 nan 8.360 nan 0.000 0.447 74 I N 1.268 121.797 120.570 -0.067 0.000 2.163 74 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 74 I C 2.643 178.790 176.117 0.050 0.000 1.085 74 I CA 1.182 62.453 61.300 -0.049 0.000 1.347 74 I CB -0.353 37.639 38.000 -0.013 0.000 1.044 74 I HN 0.190 nan 8.210 nan 0.000 0.408 75 A N -0.164 122.757 122.820 0.168 0.000 1.940 75 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 75 A C 2.321 180.042 177.584 0.229 0.000 1.176 75 A CA 1.896 54.131 52.037 0.330 0.000 0.631 75 A CB -0.704 18.596 19.000 0.499 0.000 0.814 75 A HN 0.521 nan 8.150 nan 0.000 0.446 76 Q N -0.483 119.390 119.800 0.120 0.000 2.119 76 Q HA -0.196 4.143 4.340 -0.000 0.000 0.201 76 Q C 1.050 177.056 176.000 0.010 0.000 0.972 76 Q CA 1.553 57.397 55.803 0.069 0.000 0.847 76 Q CB -0.132 28.629 28.738 0.037 0.000 0.903 76 Q HN 0.628 nan 8.270 nan 0.000 0.433 77 D N -0.438 119.917 120.400 -0.075 0.000 2.263 77 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 77 D C 1.303 177.472 176.300 -0.218 0.000 0.971 77 D CA 0.992 54.886 54.000 -0.177 0.000 0.867 77 D CB -0.137 40.499 40.800 -0.273 0.000 0.929 77 D HN 0.328 nan 8.370 nan 0.000 0.492 78 F N 0.042 119.999 119.950 0.011 0.000 2.317 78 F HA 0.060 4.587 4.527 0.000 0.000 0.293 78 F C 1.028 176.830 175.800 0.004 0.000 1.085 78 F CA 0.068 58.072 58.000 0.007 0.000 1.390 78 F CB 0.465 39.471 39.000 0.009 0.000 1.077 78 F HN -0.234 nan 8.300 nan 0.000 0.517 79 K N 0.164 120.681 120.400 0.195 0.000 2.570 79 K HA 0.228 4.548 4.320 -0.000 0.000 0.256 79 K C -0.730 175.916 176.600 0.077 0.000 0.939 79 K CA -0.498 55.855 56.287 0.110 0.000 0.833 79 K CB 0.877 33.431 32.500 0.089 0.000 1.318 79 K HN 0.002 nan 8.250 nan 0.000 0.433 80 T N 0.474 115.056 114.554 0.048 0.000 2.902 80 T HA 0.380 4.730 4.350 -0.000 0.000 0.280 80 T C -0.509 174.210 174.700 0.031 0.000 0.992 80 T CA -0.103 62.021 62.100 0.039 0.000 1.015 80 T CB 0.566 69.449 68.868 0.025 0.000 1.044 80 T HN 0.691 nan 8.240 nan 0.000 0.520 81 D N -0.206 120.214 120.400 0.034 0.000 2.772 81 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 81 D C -0.294 176.016 176.300 0.016 0.000 1.143 81 D CA 0.351 54.367 54.000 0.026 0.000 0.700 81 D CB -1.513 39.295 40.800 0.014 0.000 1.076 81 D HN 0.537 nan 8.370 nan 0.000 0.430 82 L N -0.206 121.034 121.223 0.029 0.000 2.418 82 L HA 0.422 4.762 4.340 -0.000 0.000 0.265 82 L C 1.149 178.033 176.870 0.022 0.000 1.143 82 L CA -0.155 54.673 54.840 -0.021 0.000 0.809 82 L CB 0.829 42.857 42.059 -0.052 0.000 1.124 82 L HN -0.146 nan 8.230 nan 0.000 0.456 83 R N 1.339 121.805 120.500 -0.056 0.000 2.854 83 R HA 0.631 4.971 4.340 -0.000 0.000 0.271 83 R C -1.625 174.629 176.300 -0.076 0.000 0.994 83 R CA -0.621 55.508 56.100 0.048 0.000 0.945 83 R CB 1.951 32.274 30.300 0.038 0.000 1.194 83 R HN 0.214 nan 8.270 nan 0.000 0.476 84 F N 0.808 120.769 119.950 0.018 0.000 2.507 84 F HA 0.320 4.847 4.527 -0.000 0.000 0.325 84 F C 0.289 176.102 175.800 0.022 0.000 1.116 84 F CA -0.749 57.265 58.000 0.022 0.000 0.930 84 F CB 2.073 41.091 39.000 0.030 0.000 1.146 84 F HN 0.217 nan 8.300 nan 0.000 0.447 85 Q N 1.230 121.129 119.800 0.164 0.000 2.361 85 Q HA 0.080 4.420 4.340 -0.000 0.000 0.276 85 Q C 1.212 177.302 176.000 0.151 0.000 1.022 85 Q CA 0.327 56.202 55.803 0.119 0.000 0.898 85 Q CB 0.934 29.715 28.738 0.073 0.000 1.246 85 Q HN 0.888 nan 8.270 nan 0.000 0.410 86 S N 0.399 116.162 115.700 0.105 0.000 2.400 86 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 86 S C 1.745 176.396 174.600 0.086 0.000 1.025 86 S CA 1.480 59.734 58.200 0.090 0.000 0.993 86 S CB -0.257 62.979 63.200 0.060 0.000 0.808 86 S HN 0.715 nan 8.310 nan 0.000 0.478 87 S N 1.416 117.162 115.700 0.078 0.000 2.562 87 S HA 0.449 4.919 4.470 -0.000 0.000 0.221 87 S C 1.758 176.411 174.600 0.087 0.000 0.975 87 S CA 0.220 58.459 58.200 0.065 0.000 0.918 87 S CB -0.298 62.929 63.200 0.045 0.000 0.772 87 S HN 0.659 nan 8.310 nan 0.000 0.531 88 A N 1.743 124.643 122.820 0.134 0.000 1.897 88 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 88 A C 2.266 179.972 177.584 0.202 0.000 1.181 88 A CA 1.321 53.470 52.037 0.186 0.000 0.620 88 A CB -0.927 18.239 19.000 0.276 0.000 0.821 88 A HN 0.425 nan 8.150 nan 0.000 0.443 89 V N -0.049 119.975 119.914 0.184 0.000 2.358 89 V HA -0.248 3.871 4.120 -0.000 0.000 0.246 89 V C 2.633 178.803 176.094 0.127 0.000 1.047 89 V CA 1.839 64.225 62.300 0.144 0.000 1.035 89 V CB -0.717 31.143 31.823 0.061 0.000 0.658 89 V HN 0.451 nan 8.190 nan 0.000 0.452 90 M N 0.210 119.851 119.600 0.068 0.000 2.117 90 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 90 M C 2.401 178.698 176.300 -0.005 0.000 1.065 90 M CA 2.114 57.417 55.300 0.005 0.000 1.114 90 M CB -1.600 31.005 32.600 0.009 0.000 1.361 90 M HN 0.396 nan 8.290 nan 0.000 0.408 91 A N 0.032 122.875 122.820 0.038 0.000 1.902 91 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 91 A C 2.335 179.947 177.584 0.047 0.000 1.181 91 A CA 1.321 53.380 52.037 0.037 0.000 0.623 91 A CB -0.910 18.122 19.000 0.053 0.000 0.818 91 A HN 0.473 nan 8.150 nan 0.000 0.443 92 L N -1.113 120.175 121.223 0.108 0.000 2.093 92 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 92 L C 2.879 179.802 176.870 0.088 0.000 1.085 92 L CA 1.743 56.688 54.840 0.175 0.000 0.755 92 L CB -0.436 41.809 42.059 0.309 0.000 0.904 92 L HN 0.570 nan 8.230 nan 0.000 0.435 93 Q N -0.179 119.498 119.800 -0.204 0.000 2.016 93 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 93 Q C 2.181 177.981 176.000 -0.334 0.000 0.978 93 Q CA 1.259 56.595 55.803 -0.779 0.000 0.833 93 Q CB 0.140 28.238 28.738 -1.067 0.000 0.895 93 Q HN 0.334 nan 8.270 nan 0.000 0.427 94 E N 0.190 120.282 120.200 -0.179 0.000 2.097 94 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 94 E C 1.813 178.391 176.600 -0.037 0.000 1.000 94 E CA 1.303 57.650 56.400 -0.088 0.000 0.804 94 E CB -0.256 29.416 29.700 -0.046 0.000 0.740 94 E HN 0.476 nan 8.360 nan 0.000 0.454 95 A N 0.691 123.504 122.820 -0.011 0.000 1.930 95 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 95 A C 2.469 180.093 177.584 0.065 0.000 1.175 95 A CA 1.715 53.771 52.037 0.032 0.000 0.627 95 A CB -0.291 18.731 19.000 0.037 0.000 0.815 95 A HN 0.184 nan 8.150 nan 0.000 0.443 96 S N -0.139 115.594 115.700 0.056 0.000 2.377 96 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 96 S C 1.792 176.474 174.600 0.136 0.000 1.030 96 S CA 1.138 59.413 58.200 0.125 0.000 0.970 96 S CB -0.264 63.063 63.200 0.212 0.000 0.830 96 S HN 0.683 nan 8.310 nan 0.000 0.473 97 E N 1.815 122.033 120.200 0.030 0.000 2.051 97 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 97 E C 2.398 179.034 176.600 0.061 0.000 0.991 97 E CA 1.123 57.542 56.400 0.031 0.000 0.799 97 E CB -0.299 29.377 29.700 -0.041 0.000 0.748 97 E HN 0.510 nan 8.360 nan 0.000 0.449 98 A N 1.117 123.972 122.820 0.058 0.000 1.933 98 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 98 A C 2.064 179.697 177.584 0.081 0.000 1.175 98 A CA 1.427 53.499 52.037 0.059 0.000 0.628 98 A CB -0.820 18.211 19.000 0.051 0.000 0.814 98 A HN 0.443 nan 8.150 nan 0.000 0.444 99 Y N 0.210 120.508 120.300 -0.003 0.000 2.242 99 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 99 Y C 1.846 177.723 175.900 -0.038 0.000 1.137 99 Y CA 1.754 59.845 58.100 -0.015 0.000 1.181 99 Y CB -0.147 38.307 38.460 -0.010 0.000 0.989 99 Y HN 0.201 nan 8.280 nan 0.000 0.527 100 L N -1.132 120.099 121.223 0.012 0.000 2.131 100 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 100 L C 2.317 179.131 176.870 -0.093 0.000 1.087 100 L CA 0.673 55.438 54.840 -0.125 0.000 0.767 100 L CB -0.499 41.609 42.059 0.082 0.000 0.917 100 L HN 0.136 nan 8.230 nan 0.000 0.441 101 V N 0.258 120.206 119.914 0.055 0.000 2.295 101 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 101 V C 2.759 178.872 176.094 0.031 0.000 1.049 101 V CA 1.924 64.298 62.300 0.123 0.000 1.024 101 V CB -0.887 30.982 31.823 0.076 0.000 0.648 101 V HN 0.479 nan 8.190 nan 0.000 0.447 102 A N -0.308 122.468 122.820 -0.072 0.000 1.933 102 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 102 A C 2.165 179.642 177.584 -0.178 0.000 1.175 102 A CA 1.995 53.971 52.037 -0.102 0.000 0.628 102 A CB -0.580 18.356 19.000 -0.106 0.000 0.814 102 A HN 0.457 nan 8.150 nan 0.000 0.444 103 L N -1.118 119.883 121.223 -0.370 0.000 2.042 103 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 103 L C 2.215 178.898 176.870 -0.311 0.000 1.076 103 L CA 1.887 56.461 54.840 -0.445 0.000 0.749 103 L CB -0.674 40.956 42.059 -0.714 0.000 0.893 103 L HN 0.427 nan 8.230 nan 0.000 0.432 104 F N 0.000 119.880 119.950 -0.117 0.000 2.161 104 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 104 F C 2.376 178.145 175.800 -0.053 0.000 1.089 104 F CA 1.433 59.391 58.000 -0.069 0.000 1.282 104 F CB -0.315 38.653 39.000 -0.053 0.000 1.010 104 F HN 0.180 nan 8.300 nan 0.000 0.485 105 E N 0.294 120.562 120.200 0.112 0.000 2.038 105 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 105 E C 1.749 178.364 176.600 0.024 0.000 1.000 105 E CA 1.586 58.018 56.400 0.054 0.000 0.803 105 E CB -0.212 29.502 29.700 0.023 0.000 0.750 105 E HN 0.311 nan 8.360 nan 0.000 0.448 106 D N -0.154 120.236 120.400 -0.017 0.000 2.149 106 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 106 D C 1.946 178.237 176.300 -0.015 0.000 0.990 106 D CA 1.329 55.309 54.000 -0.034 0.000 0.839 106 D CB -0.429 40.327 40.800 -0.073 0.000 0.948 106 D HN 0.126 nan 8.370 nan 0.000 0.460 107 T N 0.467 115.021 114.554 0.001 0.000 2.777 107 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 107 T C 1.733 176.474 174.700 0.067 0.000 1.040 107 T CA 1.050 63.172 62.100 0.037 0.000 1.141 107 T CB -0.269 68.648 68.868 0.081 0.000 0.868 107 T HN 0.045 nan 8.240 nan 0.000 0.444 108 N N 1.111 119.863 118.700 0.087 0.000 2.069 108 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 108 N C 1.662 177.203 175.510 0.050 0.000 1.031 108 N CA 0.876 53.966 53.050 0.068 0.000 0.852 108 N CB -0.631 37.892 38.487 0.061 0.000 1.018 108 N HN 0.093 nan 8.380 nan 0.000 0.423 109 L N 0.272 121.518 121.223 0.039 0.000 2.129 109 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 109 L C 2.351 179.249 176.870 0.046 0.000 1.087 109 L CA 1.120 55.980 54.840 0.033 0.000 0.757 109 L CB -1.009 41.056 42.059 0.009 0.000 0.896 109 L HN 0.319 nan 8.230 nan 0.000 0.434 110 C N -2.035 117.287 119.300 0.036 0.000 2.475 110 C HA 0.036 4.496 4.460 -0.000 0.000 0.279 110 C C 2.899 177.943 174.990 0.090 0.000 1.322 110 C CA 0.272 59.318 59.018 0.046 0.000 1.734 110 C CB -1.116 26.633 27.740 0.015 0.000 2.005 110 C HN 0.623 nan 8.230 nan 0.000 0.495 111 A N 0.961 123.824 122.820 0.070 0.000 1.865 111 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 111 A C 1.972 179.597 177.584 0.068 0.000 1.191 111 A CA 1.737 53.813 52.037 0.064 0.000 0.623 111 A CB -0.660 18.370 19.000 0.051 0.000 0.826 111 A HN 0.570 nan 8.150 nan 0.000 0.444 112 I N -1.372 119.240 120.570 0.070 0.000 2.286 112 I HA -0.279 3.890 4.170 -0.000 0.000 0.248 112 I C 2.438 178.603 176.117 0.079 0.000 1.115 112 I CA 1.773 63.109 61.300 0.060 0.000 1.392 112 I CB -0.459 37.574 38.000 0.054 0.000 1.065 112 I HN 0.538 nan 8.210 nan 0.000 0.418 113 H N 1.050 120.124 119.070 0.008 0.000 2.457 113 H HA -0.096 4.460 4.556 -0.000 0.000 0.297 113 H C 1.878 177.209 175.328 0.006 0.000 1.092 113 H CA 1.485 57.537 56.048 0.006 0.000 1.309 113 H CB 0.138 29.903 29.762 0.006 0.000 1.382 113 H HN 0.330 nan 8.280 nan 0.000 0.535 114 A N -0.243 122.603 122.820 0.043 0.000 2.337 114 A HA 0.198 4.517 4.320 -0.000 0.000 0.227 114 A C 0.758 178.328 177.584 -0.023 0.000 1.259 114 A CA 0.259 52.291 52.037 -0.008 0.000 0.870 114 A CB -0.183 18.841 19.000 0.041 0.000 0.927 114 A HN 0.495 nan 8.150 nan 0.000 0.497 115 K N -1.043 119.341 120.400 -0.027 0.000 3.160 115 K HA -0.192 4.128 4.320 -0.000 0.000 0.280 115 K C 0.200 176.797 176.600 -0.004 0.000 1.154 115 K CA 1.111 57.386 56.287 -0.021 0.000 0.822 115 K CB -1.187 31.292 32.500 -0.036 0.000 1.239 115 K HN 0.694 nan 8.250 nan 0.000 0.489 116 R N -0.799 119.706 120.500 0.009 0.000 2.843 116 R HA 0.548 4.888 4.340 -0.000 0.000 0.232 116 R C 1.092 177.401 176.300 0.015 0.000 1.305 116 R CA -0.106 56.001 56.100 0.012 0.000 1.096 116 R CB 1.041 31.352 30.300 0.017 0.000 1.455 116 R HN 0.063 nan 8.270 nan 0.000 0.520 117 V N -3.894 116.028 119.914 0.013 0.000 3.392 117 V HA 0.262 4.382 4.120 -0.000 0.000 0.294 117 V C -0.244 175.856 176.094 0.011 0.000 1.561 117 V CA -0.228 62.079 62.300 0.012 0.000 1.056 117 V CB 1.126 32.952 31.823 0.006 0.000 0.882 117 V HN 0.538 nan 8.190 nan 0.000 0.440 118 T N 4.578 119.141 114.554 0.014 0.000 2.758 118 T HA 0.716 5.065 4.350 -0.000 0.000 0.285 118 T C -0.026 174.690 174.700 0.026 0.000 0.981 118 T CA -0.093 62.016 62.100 0.014 0.000 0.965 118 T CB 1.472 70.347 68.868 0.012 0.000 0.927 118 T HN 0.553 nan 8.240 nan 0.000 0.448 119 I N 1.273 121.861 120.570 0.031 0.000 2.581 119 I HA 0.657 4.826 4.170 -0.000 0.000 0.288 119 I C -0.207 175.945 176.117 0.059 0.000 1.047 119 I CA -0.500 60.835 61.300 0.058 0.000 1.374 119 I CB 0.560 38.619 38.000 0.097 0.000 1.423 119 I HN 0.457 nan 8.210 nan 0.000 0.549 120 M N 4.563 124.200 119.600 0.062 0.000 2.550 120 M HA 0.377 4.857 4.480 -0.000 0.000 0.292 120 M C -2.041 174.291 176.300 0.052 0.000 1.221 120 M CA -1.423 53.908 55.300 0.051 0.000 0.873 120 M CB 2.433 35.056 32.600 0.038 0.000 1.727 120 M HN 0.264 nan 8.290 nan 0.000 0.459 121 P HA -0.219 nan 4.420 nan 0.000 0.217 121 P C 0.658 177.975 177.300 0.027 0.000 1.151 121 P CA 1.569 64.691 63.100 0.037 0.000 0.849 121 P CB -0.088 31.630 31.700 0.031 0.000 0.787 122 K N -1.145 119.271 120.400 0.027 0.000 2.283 122 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 122 K C 1.279 177.892 176.600 0.023 0.000 1.048 122 K CA 1.391 57.692 56.287 0.023 0.000 0.948 122 K CB -0.589 31.925 32.500 0.024 0.000 0.742 122 K HN 0.076 nan 8.250 nan 0.000 0.458 123 D N 1.671 122.089 120.400 0.030 0.000 2.103 123 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 123 D C 2.098 178.404 176.300 0.011 0.000 0.978 123 D CA 1.061 55.079 54.000 0.029 0.000 0.829 123 D CB -0.099 40.729 40.800 0.047 0.000 0.981 123 D HN 0.245 nan 8.370 nan 0.000 0.464 124 I N 1.016 121.590 120.570 0.007 0.000 2.208 124 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 124 I C 2.420 178.521 176.117 -0.026 0.000 1.097 124 I CA 1.214 62.496 61.300 -0.030 0.000 1.363 124 I CB -0.331 37.649 38.000 -0.033 0.000 1.051 124 I HN -0.026 nan 8.210 nan 0.000 0.413 125 Q N 0.181 119.977 119.800 -0.007 0.000 2.124 125 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 125 Q C 2.204 178.200 176.000 -0.007 0.000 0.977 125 Q CA 1.406 57.207 55.803 -0.003 0.000 0.850 125 Q CB -0.160 28.581 28.738 0.005 0.000 0.901 125 Q HN 0.378 nan 8.270 nan 0.000 0.429 126 L N 0.240 121.459 121.223 -0.007 0.000 2.072 126 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 126 L C 2.085 178.941 176.870 -0.025 0.000 1.079 126 L CA 1.829 56.662 54.840 -0.012 0.000 0.752 126 L CB -0.860 41.195 42.059 -0.007 0.000 0.906 126 L HN 0.120 nan 8.230 nan 0.000 0.436 127 A N 0.079 122.879 122.820 -0.032 0.000 1.873 127 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 127 A C 2.414 179.975 177.584 -0.040 0.000 1.193 127 A CA 2.228 54.236 52.037 -0.047 0.000 0.629 127 A CB -0.636 18.324 19.000 -0.067 0.000 0.826 127 A HN 0.536 nan 8.150 nan 0.000 0.447 128 R N -1.370 119.112 120.500 -0.031 0.000 2.115 128 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 128 R C 2.459 178.758 176.300 -0.002 0.000 1.111 128 R CA 1.306 57.400 56.100 -0.010 0.000 0.976 128 R CB -0.243 30.058 30.300 0.002 0.000 0.870 128 R HN 0.581 nan 8.270 nan 0.000 0.445 129 R N 1.199 121.695 120.500 -0.007 0.000 2.066 129 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 129 R C 2.065 178.360 176.300 -0.008 0.000 1.131 129 R CA 1.298 57.396 56.100 -0.004 0.000 0.955 129 R CB -0.127 30.170 30.300 -0.005 0.000 0.851 129 R HN 0.133 nan 8.270 nan 0.000 0.432 130 I N 0.016 120.576 120.570 -0.017 0.000 2.353 130 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 130 I C 2.111 178.219 176.117 -0.016 0.000 1.119 130 I CA 1.005 62.293 61.300 -0.020 0.000 1.417 130 I CB -0.190 37.789 38.000 -0.034 0.000 1.078 130 I HN 0.126 nan 8.210 nan 0.000 0.421 131 R N 0.930 121.422 120.500 -0.014 0.000 2.341 131 R HA -0.045 4.294 4.340 -0.000 0.000 0.213 131 R C 1.530 177.834 176.300 0.007 0.000 1.082 131 R CA 0.769 56.866 56.100 -0.005 0.000 1.017 131 R CB -0.249 30.050 30.300 -0.002 0.000 0.860 131 R HN 0.551 nan 8.270 nan 0.000 0.473 132 G N 0.565 109.368 108.800 0.005 0.000 2.162 132 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 132 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 132 G C 0.532 175.441 174.900 0.016 0.000 0.976 132 G CA 0.569 45.674 45.100 0.009 0.000 0.655 132 G HN 0.474 nan 8.290 nan 0.000 0.533 133 E N -0.895 119.319 120.200 0.025 0.000 2.409 133 E HA -0.005 4.345 4.350 -0.000 0.000 0.198 133 E C 2.576 179.190 176.600 0.024 0.000 1.024 133 E CA 0.593 57.014 56.400 0.035 0.000 0.861 133 E CB 0.032 29.769 29.700 0.063 0.000 0.788 133 E HN 0.351 nan 8.360 nan 0.000 0.521 134 R N -1.169 119.341 120.500 0.016 0.000 2.493 134 R HA 0.388 4.728 4.340 -0.000 0.000 0.177 134 R C 0.093 176.398 176.300 0.008 0.000 0.861 134 R CA 0.904 57.011 56.100 0.012 0.000 1.083 134 R CB 0.783 31.089 30.300 0.010 0.000 1.328 134 R HN 0.033 nan 8.270 nan 0.000 0.615 135 A N 0.000 122.823 122.820 0.006 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.039 52.037 0.004 0.000 0.836 135 A CB 0.000 19.002 19.000 0.004 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486