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 3lnz_1_C DATA FIRST_RESID 27 DATA SEQUENCE LVRPKPLLLK LLKSVGAQKD TYTMKEVLFY LGQYIMTKRL YDEKQQHIVY DATA SEQUENCE CSNDLLGDLF GVPSFSVKEH RKIYTMIYRN LV 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.897 176.870 0.045 0.000 1.165 27 L CA 0.000 54.865 54.840 0.041 0.000 0.813 27 L CB 0.000 42.071 42.059 0.020 0.000 0.961 28 V N 0.423 120.374 119.914 0.062 0.000 2.815 28 V HA 0.790 4.911 4.120 0.001 0.000 0.314 28 V C -0.427 175.714 176.094 0.078 0.000 1.064 28 V CA -0.850 61.483 62.300 0.054 0.000 0.952 28 V CB 2.102 33.934 31.823 0.014 0.000 1.020 28 V HN 0.787 nan 8.190 nan 0.000 0.439 29 R N 3.325 123.859 120.500 0.056 0.000 2.312 29 R HA 0.527 4.867 4.340 0.001 0.000 0.310 29 R C -2.810 173.518 176.300 0.048 0.000 1.064 29 R CA -1.999 54.138 56.100 0.062 0.000 0.983 29 R CB 1.574 31.893 30.300 0.033 0.000 1.139 29 R HN 0.616 nan 8.270 nan 0.000 0.536 30 P HA -0.031 nan 4.420 nan 0.000 0.266 30 P C -0.757 176.545 177.300 0.003 0.000 1.195 30 P CA 0.071 63.175 63.100 0.006 0.000 0.768 30 P CB 0.628 32.322 31.700 -0.010 0.000 0.838 31 K N 4.685 125.073 120.400 -0.019 0.000 2.187 31 K HA 0.055 4.376 4.320 0.001 0.000 0.247 31 K C -1.427 175.161 176.600 -0.020 0.000 1.019 31 K CA -1.058 55.219 56.287 -0.016 0.000 0.893 31 K CB -0.581 31.904 32.500 -0.024 0.000 1.025 31 K HN 0.303 nan 8.250 nan 0.000 0.500 32 P HA -0.187 nan 4.420 nan 0.000 0.216 32 P C 1.162 178.449 177.300 -0.023 0.000 1.150 32 P CA 0.910 64.003 63.100 -0.012 0.000 0.837 32 P CB 0.149 31.845 31.700 -0.006 0.000 0.786 33 L N -0.966 120.239 121.223 -0.031 0.000 1.994 33 L HA -0.155 4.185 4.340 0.001 0.000 0.208 33 L C 2.280 179.109 176.870 -0.068 0.000 1.071 33 L CA 1.685 56.501 54.840 -0.041 0.000 0.745 33 L CB -1.524 40.511 42.059 -0.041 0.000 0.892 33 L HN -0.138 nan 8.230 nan 0.000 0.431 34 L N -0.979 120.193 121.223 -0.086 0.000 1.990 34 L HA -0.238 4.102 4.340 0.001 0.000 0.213 34 L C 2.382 179.177 176.870 -0.125 0.000 1.072 34 L CA 2.003 56.769 54.840 -0.123 0.000 0.755 34 L CB -0.995 40.987 42.059 -0.129 0.000 0.889 34 L HN 0.371 nan 8.230 nan 0.000 0.432 35 L N -0.026 121.148 121.223 -0.081 0.000 2.021 35 L HA -0.296 4.045 4.340 0.001 0.000 0.215 35 L C 2.583 179.415 176.870 -0.064 0.000 1.074 35 L CA 2.206 57.010 54.840 -0.060 0.000 0.760 35 L CB -0.980 41.083 42.059 0.007 0.000 0.889 35 L HN 0.406 nan 8.230 nan 0.000 0.433 36 K N -0.799 119.574 120.400 -0.045 0.000 2.044 36 K HA -0.242 4.079 4.320 0.001 0.000 0.210 36 K C 2.275 178.860 176.600 -0.024 0.000 1.049 36 K CA 2.154 58.428 56.287 -0.023 0.000 0.927 36 K CB -0.424 32.068 32.500 -0.013 0.000 0.713 36 K HN 0.490 nan 8.250 nan 0.000 0.443 37 L N 0.975 122.151 121.223 -0.079 0.000 2.046 37 L HA -0.181 4.159 4.340 0.001 0.000 0.208 37 L C 2.026 178.858 176.870 -0.063 0.000 1.077 37 L CA 1.179 55.938 54.840 -0.135 0.000 0.747 37 L CB -0.134 41.700 42.059 -0.376 0.000 0.896 37 L HN 0.240 nan 8.230 nan 0.000 0.432 38 L N -0.243 120.900 121.223 -0.134 0.000 2.027 38 L HA -0.187 4.153 4.340 0.001 0.000 0.206 38 L C 2.778 179.528 176.870 -0.201 0.000 1.074 38 L CA 1.104 55.827 54.840 -0.196 0.000 0.745 38 L CB -0.658 41.157 42.059 -0.407 0.000 0.898 38 L HN 0.206 nan 8.230 nan 0.000 0.433 39 K N 0.154 120.477 120.400 -0.128 0.000 2.097 39 K HA -0.144 4.176 4.320 0.001 0.000 0.206 39 K C 2.300 178.899 176.600 -0.002 0.000 1.049 39 K CA 1.643 57.885 56.287 -0.075 0.000 0.933 39 K CB -0.432 32.053 32.500 -0.026 0.000 0.717 39 K HN 0.386 nan 8.250 nan 0.000 0.442 40 S N 1.174 116.907 115.700 0.054 0.000 2.440 40 S HA -0.097 4.374 4.470 0.001 0.000 0.238 40 S C 1.618 176.294 174.600 0.126 0.000 1.010 40 S CA 1.262 59.529 58.200 0.112 0.000 0.972 40 S CB -0.455 62.865 63.200 0.199 0.000 0.774 40 S HN 0.141 nan 8.310 nan 0.000 0.501 41 V N -3.122 116.882 119.914 0.150 0.000 3.043 41 V HA 0.787 4.908 4.120 0.001 0.000 0.357 41 V C 1.094 177.303 176.094 0.191 0.000 1.372 41 V CA -0.156 62.249 62.300 0.175 0.000 1.214 41 V CB -0.757 31.214 31.823 0.248 0.000 1.224 41 V HN 0.724 nan 8.190 nan 0.000 0.507 42 G N -0.233 108.618 108.800 0.085 0.000 2.144 42 G HA2 0.012 3.972 3.960 0.001 0.000 0.218 42 G HA3 0.012 3.972 3.960 0.001 0.000 0.218 42 G C 0.370 175.275 174.900 0.008 0.000 0.988 42 G CA 0.075 45.233 45.100 0.098 0.000 0.659 42 G HN 1.657 nan 8.290 nan 0.000 0.522 43 A N -0.353 122.254 122.820 -0.356 0.000 2.407 43 A HA 0.670 4.990 4.320 0.001 0.000 0.248 43 A C 1.224 178.757 177.584 -0.085 0.000 1.082 43 A CA 0.801 52.508 52.037 -0.551 0.000 0.785 43 A CB 0.429 18.866 19.000 -0.939 0.000 1.020 43 A HN 0.294 nan 8.150 nan 0.000 0.489 44 Q N 0.741 120.564 119.800 0.039 0.000 2.471 44 Q HA 0.111 4.452 4.340 0.001 0.000 0.241 44 Q C 0.316 176.314 176.000 -0.004 0.000 0.886 44 Q CA 0.715 56.535 55.803 0.028 0.000 0.953 44 Q CB 0.078 28.833 28.738 0.028 0.000 1.108 44 Q HN 0.769 nan 8.270 nan 0.000 0.575 45 K N 1.545 121.890 120.400 -0.091 0.000 2.155 45 K HA 0.007 4.328 4.320 0.001 0.000 0.237 45 K C 0.576 177.018 176.600 -0.264 0.000 1.040 45 K CA 0.346 56.445 56.287 -0.313 0.000 0.912 45 K CB 0.519 32.623 32.500 -0.661 0.000 1.137 45 K HN -0.003 nan 8.250 nan 0.000 0.498 46 D N -1.312 118.939 120.400 -0.248 0.000 2.407 46 D HA -0.035 4.606 4.640 0.001 0.000 0.208 46 D C 0.048 176.285 176.300 -0.106 0.000 1.083 46 D CA 0.070 54.018 54.000 -0.088 0.000 0.844 46 D CB 0.180 40.959 40.800 -0.034 0.000 0.967 46 D HN 0.480 nan 8.370 nan 0.000 0.506 47 T N -2.769 111.576 114.554 -0.349 0.000 2.906 47 T HA 0.677 5.027 4.350 0.001 0.000 0.295 47 T C -1.272 173.139 174.700 -0.482 0.000 1.061 47 T CA -0.720 61.252 62.100 -0.212 0.000 1.000 47 T CB 2.026 70.829 68.868 -0.108 0.000 1.103 47 T HN 0.006 nan 8.240 nan 0.000 0.486 48 Y N -0.402 119.909 120.300 0.017 0.000 2.581 48 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 48 Y C 0.667 176.587 175.900 0.033 0.000 1.108 48 Y CA -1.089 57.035 58.100 0.040 0.000 1.033 48 Y CB 1.878 40.367 38.460 0.049 0.000 1.318 48 Y HN 1.057 nan 8.280 nan 0.000 0.459 49 T N -1.627 113.054 114.554 0.212 0.000 2.860 49 T HA 0.142 4.493 4.350 0.001 0.000 0.299 49 T C 1.051 175.818 174.700 0.110 0.000 1.045 49 T CA -0.575 61.604 62.100 0.133 0.000 1.071 49 T CB 0.780 69.715 68.868 0.111 0.000 0.985 49 T HN 0.798 nan 8.240 nan 0.000 0.537 50 M N 1.044 120.673 119.600 0.048 0.000 2.159 50 M HA -0.026 4.455 4.480 0.001 0.000 0.263 50 M C 2.251 178.542 176.300 -0.015 0.000 1.063 50 M CA 1.793 57.096 55.300 0.004 0.000 1.110 50 M CB -0.873 31.733 32.600 0.010 0.000 1.374 50 M HN 0.868 nan 8.290 nan 0.000 0.411 51 K N -0.218 120.174 120.400 -0.013 0.000 2.032 51 K HA -0.239 4.082 4.320 0.001 0.000 0.209 51 K C 1.778 178.320 176.600 -0.097 0.000 1.048 51 K CA 2.160 58.382 56.287 -0.108 0.000 0.927 51 K CB -0.356 32.127 32.500 -0.028 0.000 0.712 51 K HN 0.547 nan 8.250 nan 0.000 0.441 52 E N 0.212 120.492 120.200 0.133 0.000 2.072 52 E HA -0.121 4.230 4.350 0.001 0.000 0.190 52 E C 2.049 178.781 176.600 0.220 0.000 0.982 52 E CA 1.109 57.689 56.400 0.299 0.000 0.803 52 E CB 0.089 30.037 29.700 0.413 0.000 0.755 52 E HN 0.108 nan 8.360 nan 0.000 0.453 53 V N 1.472 121.431 119.914 0.075 0.000 2.332 53 V HA -0.280 3.841 4.120 0.001 0.000 0.248 53 V C 2.253 178.333 176.094 -0.022 0.000 1.055 53 V CA 1.562 63.827 62.300 -0.059 0.000 1.038 53 V CB -0.371 31.383 31.823 -0.114 0.000 0.651 53 V HN 0.281 nan 8.190 nan 0.000 0.450 54 L N -1.890 119.288 121.223 -0.075 0.000 2.093 54 L HA -0.115 4.226 4.340 0.001 0.000 0.208 54 L C 2.405 179.231 176.870 -0.072 0.000 1.085 54 L CA 1.315 56.077 54.840 -0.131 0.000 0.755 54 L CB -0.544 41.368 42.059 -0.244 0.000 0.904 54 L HN 0.225 nan 8.230 nan 0.000 0.435 55 F N -0.541 119.393 119.950 -0.026 0.000 2.069 55 F HA -0.273 4.254 4.527 0.000 0.000 0.298 55 F C 2.419 178.162 175.800 -0.096 0.000 1.113 55 F CA 1.486 59.431 58.000 -0.092 0.000 1.214 55 F CB -0.985 37.915 39.000 -0.167 0.000 0.978 55 F HN -0.025 nan 8.300 nan 0.000 0.474 56 Y N -1.106 119.300 120.300 0.176 0.000 2.263 56 Y HA -0.148 4.402 4.550 0.001 0.000 0.292 56 Y C 2.265 178.221 175.900 0.092 0.000 1.130 56 Y CA 0.726 58.883 58.100 0.096 0.000 1.179 56 Y CB -0.768 37.688 38.460 -0.006 0.000 0.998 56 Y HN -0.022 nan 8.280 nan 0.000 0.532 57 L N -0.161 121.172 121.223 0.184 0.000 2.017 57 L HA -0.073 4.267 4.340 0.001 0.000 0.208 57 L C 2.405 179.397 176.870 0.203 0.000 1.073 57 L CA 2.187 57.109 54.840 0.137 0.000 0.745 57 L CB -1.353 40.730 42.059 0.040 0.000 0.894 57 L HN 0.212 nan 8.230 nan 0.000 0.432 58 G N -1.455 107.437 108.800 0.154 0.000 2.446 58 G HA2 -0.372 3.588 3.960 0.001 0.000 0.217 58 G HA3 -0.372 3.588 3.960 0.001 0.000 0.217 58 G C 1.486 176.492 174.900 0.176 0.000 1.168 58 G CA 0.820 46.010 45.100 0.149 0.000 0.771 58 G HN 0.533 nan 8.290 nan 0.000 0.551 59 Q N -0.897 119.008 119.800 0.174 0.000 2.096 59 Q HA -0.270 4.071 4.340 0.001 0.000 0.208 59 Q C 2.181 178.294 176.000 0.188 0.000 0.993 59 Q CA 1.975 57.870 55.803 0.153 0.000 0.862 59 Q CB -0.393 28.419 28.738 0.125 0.000 0.915 59 Q HN 0.640 nan 8.270 nan 0.000 0.416 60 Y N 0.550 120.930 120.300 0.132 0.000 2.097 60 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 60 Y C 1.927 177.895 175.900 0.114 0.000 1.152 60 Y CA 2.124 60.296 58.100 0.120 0.000 1.136 60 Y CB -0.223 38.308 38.460 0.118 0.000 0.975 60 Y HN 0.138 nan 8.280 nan 0.000 0.498 61 I N -0.208 120.603 120.570 0.401 0.000 2.163 61 I HA -0.417 3.754 4.170 0.001 0.000 0.243 61 I C 2.509 178.750 176.117 0.207 0.000 1.085 61 I CA 1.929 63.407 61.300 0.296 0.000 1.347 61 I CB -0.394 37.768 38.000 0.271 0.000 1.044 61 I HN 0.382 nan 8.210 nan 0.000 0.408 62 M N -0.318 119.416 119.600 0.223 0.000 2.086 62 M HA -0.191 4.289 4.480 0.001 0.000 0.261 62 M C 2.376 178.748 176.300 0.121 0.000 1.067 62 M CA 2.004 57.466 55.300 0.269 0.000 1.116 62 M CB -0.584 32.121 32.600 0.176 0.000 1.348 62 M HN 0.216 nan 8.290 nan 0.000 0.407 63 T N 0.310 114.877 114.554 0.022 0.000 2.759 63 T HA -0.122 4.228 4.350 0.001 0.000 0.269 63 T C 1.644 176.271 174.700 -0.122 0.000 1.042 63 T CA 1.094 63.161 62.100 -0.054 0.000 1.140 63 T CB -0.094 68.721 68.868 -0.088 0.000 0.864 63 T HN 0.209 nan 8.240 nan 0.000 0.455 64 K N 0.614 120.894 120.400 -0.199 0.000 2.417 64 K HA 0.208 4.528 4.320 0.001 0.000 0.196 64 K C 0.230 176.746 176.600 -0.141 0.000 1.023 64 K CA -0.081 56.072 56.287 -0.222 0.000 1.122 64 K CB 0.247 32.520 32.500 -0.379 0.000 0.850 64 K HN 0.348 nan 8.250 nan 0.000 0.521 65 R N 0.624 121.037 120.500 -0.145 0.000 3.322 65 R HA -0.175 4.165 4.340 0.001 0.000 0.253 65 R C 0.609 176.748 176.300 -0.267 0.000 0.987 65 R CA 0.197 56.127 56.100 -0.283 0.000 0.666 65 R CB -2.332 27.827 30.300 -0.236 0.000 1.072 65 R HN 0.171 nan 8.270 nan 0.000 0.447 66 L N -0.312 120.824 121.223 -0.145 0.000 2.567 66 L HA 0.091 4.431 4.340 0.001 0.000 0.225 66 L C 0.952 177.790 176.870 -0.054 0.000 1.119 66 L CA -0.203 54.618 54.840 -0.032 0.000 0.871 66 L CB -0.146 41.943 42.059 0.049 0.000 1.036 66 L HN 0.264 nan 8.230 nan 0.000 0.459 67 Y N -0.878 119.391 120.300 -0.051 0.000 2.304 67 Y HA 0.409 4.960 4.550 0.001 0.000 0.327 67 Y C 0.096 175.971 175.900 -0.042 0.000 1.209 67 Y CA -2.001 56.021 58.100 -0.131 0.000 1.299 67 Y CB -0.066 38.331 38.460 -0.105 0.000 1.249 67 Y HN -0.078 nan 8.280 nan 0.000 0.519 68 D N 2.464 122.884 120.400 0.034 0.000 2.424 68 D HA -0.016 4.624 4.640 0.001 0.000 0.244 68 D C 0.838 177.240 176.300 0.170 0.000 1.134 68 D CA -0.168 53.921 54.000 0.148 0.000 0.881 68 D CB 0.972 41.809 40.800 0.062 0.000 1.191 68 D HN 0.723 nan 8.370 nan 0.000 0.445 69 E N 3.307 123.570 120.200 0.104 0.000 2.285 69 E HA -0.122 4.228 4.350 0.001 0.000 0.194 69 E C 0.902 177.562 176.600 0.099 0.000 0.997 69 E CA 0.931 57.407 56.400 0.127 0.000 0.845 69 E CB 0.030 29.757 29.700 0.046 0.000 0.782 69 E HN 0.510 nan 8.360 nan 0.000 0.491 70 K N -0.114 120.322 120.400 0.060 0.000 2.262 70 K HA 0.122 4.442 4.320 0.001 0.000 0.200 70 K C 0.739 177.347 176.600 0.012 0.000 1.058 70 K CA 0.249 56.557 56.287 0.034 0.000 0.974 70 K CB 0.554 33.068 32.500 0.023 0.000 0.910 70 K HN -0.076 nan 8.250 nan 0.000 0.484 71 Q N 1.574 121.356 119.800 -0.029 0.000 2.506 71 Q HA 0.160 4.501 4.340 0.001 0.000 0.242 71 Q C -0.046 175.822 176.000 -0.221 0.000 1.060 71 Q CA 0.086 55.808 55.803 -0.134 0.000 0.826 71 Q CB 1.690 30.303 28.738 -0.208 0.000 1.169 71 Q HN 0.256 nan 8.270 nan 0.000 0.521 72 Q N 0.398 120.140 119.800 -0.096 0.000 2.451 72 Q HA -0.069 4.272 4.340 0.001 0.000 0.206 72 Q C 1.466 177.416 176.000 -0.084 0.000 0.947 72 Q CA 0.443 56.217 55.803 -0.049 0.000 0.937 72 Q CB 0.389 29.102 28.738 -0.042 0.000 1.025 72 Q HN 0.668 nan 8.270 nan 0.000 0.511 73 H N -0.666 118.366 119.070 -0.063 0.000 2.524 73 H HA 0.054 4.610 4.556 0.001 0.000 0.282 73 H C 0.344 175.573 175.328 -0.165 0.000 1.016 73 H CA -0.004 55.994 56.048 -0.084 0.000 1.270 73 H CB -0.060 29.671 29.762 -0.051 0.000 1.394 73 H HN 0.043 nan 8.280 nan 0.000 0.568 74 I N 2.545 122.780 120.570 -0.558 0.000 2.496 74 I HA 0.037 4.208 4.170 0.001 0.000 0.285 74 I C -0.118 175.575 176.117 -0.706 0.000 1.080 74 I CA -0.186 60.750 61.300 -0.607 0.000 1.404 74 I CB 1.575 39.172 38.000 -0.671 0.000 1.403 74 I HN -0.101 nan 8.210 nan 0.000 0.539 75 V N 7.080 126.444 119.914 -0.917 0.000 2.555 75 V HA 0.365 4.486 4.120 0.001 0.000 0.302 75 V C -0.862 174.674 176.094 -0.930 0.000 1.038 75 V CA -0.845 60.917 62.300 -0.897 0.000 0.887 75 V CB 1.442 32.623 31.823 -1.070 0.000 0.991 75 V HN 0.407 nan 8.190 nan 0.000 0.434 76 Y N 2.663 122.800 120.300 -0.271 0.000 2.369 76 Y HA 0.372 4.922 4.550 0.001 0.000 0.337 76 Y C 0.953 176.804 175.900 -0.082 0.000 0.961 76 Y CA -0.850 57.151 58.100 -0.164 0.000 1.186 76 Y CB 1.129 39.517 38.460 -0.120 0.000 1.139 76 Y HN 0.794 nan 8.280 nan 0.000 0.494 77 C N -1.252 118.108 119.300 0.099 0.000 2.863 77 C HA 0.338 4.799 4.460 0.001 0.000 0.284 77 C C 0.451 175.519 174.990 0.130 0.000 1.426 77 C CA -0.947 58.153 59.018 0.136 0.000 1.782 77 C CB -1.580 26.273 27.740 0.189 0.000 2.554 77 C HN 0.705 nan 8.230 nan 0.000 0.566 78 S N 3.719 119.486 115.700 0.113 0.000 2.555 78 S HA 0.095 4.565 4.470 0.001 0.000 0.293 78 S C 0.682 175.324 174.600 0.070 0.000 1.248 78 S CA 0.602 58.851 58.200 0.081 0.000 1.096 78 S CB -0.275 62.957 63.200 0.053 0.000 0.881 78 S HN 0.783 nan 8.310 nan 0.000 0.498 79 N N 1.507 120.248 118.700 0.069 0.000 2.741 79 N HA -0.176 4.565 4.740 0.001 0.000 0.250 79 N C -0.642 174.911 175.510 0.072 0.000 1.115 79 N CA 0.914 53.999 53.050 0.059 0.000 0.724 79 N CB -0.718 37.793 38.487 0.040 0.000 1.090 79 N HN 0.695 nan 8.380 nan 0.000 0.558 80 D N 0.140 120.598 120.400 0.097 0.000 2.340 80 D HA 0.212 4.853 4.640 0.001 0.000 0.243 80 D C 1.236 177.608 176.300 0.120 0.000 0.988 80 D CA -0.718 53.356 54.000 0.124 0.000 0.959 80 D CB 1.471 42.370 40.800 0.165 0.000 1.226 80 D HN -0.189 nan 8.370 nan 0.000 0.509 81 L N 2.211 123.512 121.223 0.131 0.000 2.079 81 L HA -0.160 4.180 4.340 0.001 0.000 0.210 81 L C 2.221 179.123 176.870 0.054 0.000 1.081 81 L CA 1.463 56.348 54.840 0.076 0.000 0.752 81 L CB -0.964 41.136 42.059 0.067 0.000 0.896 81 L HN 0.510 nan 8.230 nan 0.000 0.433 82 L N 0.010 121.290 121.223 0.095 0.000 2.083 82 L HA -0.047 4.293 4.340 0.001 0.000 0.209 82 L C 2.410 179.421 176.870 0.235 0.000 1.083 82 L CA 1.838 56.767 54.840 0.148 0.000 0.752 82 L CB -1.039 41.154 42.059 0.223 0.000 0.899 82 L HN 0.268 nan 8.230 nan 0.000 0.433 83 G N -1.035 107.878 108.800 0.188 0.000 2.418 83 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 83 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 83 G C 1.252 176.241 174.900 0.148 0.000 1.158 83 G CA 0.874 46.080 45.100 0.177 0.000 0.771 83 G HN 0.445 nan 8.290 nan 0.000 0.545 84 D N 0.661 121.121 120.400 0.101 0.000 2.123 84 D HA -0.097 4.544 4.640 0.001 0.000 0.196 84 D C 2.610 178.936 176.300 0.043 0.000 0.992 84 D CA 0.615 54.651 54.000 0.061 0.000 0.833 84 D CB -0.255 40.567 40.800 0.037 0.000 0.954 84 D HN 0.307 nan 8.370 nan 0.000 0.455 85 L N -0.578 120.668 121.223 0.038 0.000 2.027 85 L HA -0.134 4.206 4.340 0.001 0.000 0.206 85 L C 2.333 179.144 176.870 -0.099 0.000 1.074 85 L CA 0.956 55.764 54.840 -0.054 0.000 0.745 85 L CB -0.252 41.746 42.059 -0.102 0.000 0.898 85 L HN -0.070 nan 8.230 nan 0.000 0.433 86 F N -0.300 119.612 119.950 -0.063 0.000 2.664 86 F HA 0.149 4.677 4.527 0.000 0.000 0.296 86 F C 1.830 177.607 175.800 -0.038 0.000 1.125 86 F CA 0.707 58.651 58.000 -0.093 0.000 1.444 86 F CB -0.142 38.778 39.000 -0.134 0.000 1.114 86 F HN 0.172 nan 8.300 nan 0.000 0.576 87 G N 1.159 110.056 108.800 0.162 0.000 2.233 87 G HA2 -0.224 3.736 3.960 0.001 0.000 0.270 87 G HA3 -0.224 3.736 3.960 0.001 0.000 0.270 87 G C -0.089 174.884 174.900 0.122 0.000 1.011 87 G CA 0.525 45.691 45.100 0.110 0.000 0.762 87 G HN 0.565 nan 8.290 nan 0.000 0.511 88 V N -4.536 115.475 119.914 0.162 0.000 3.147 88 V HA 0.847 4.967 4.120 0.001 0.000 0.306 88 V C -1.692 174.487 176.094 0.142 0.000 1.209 88 V CA -1.254 61.129 62.300 0.138 0.000 1.023 88 V CB 1.928 33.839 31.823 0.147 0.000 1.059 88 V HN -0.044 nan 8.190 nan 0.000 0.435 89 P HA 0.206 nan 4.420 nan 0.000 0.255 89 P C 0.185 177.554 177.300 0.115 0.000 1.248 89 P CA 0.711 63.877 63.100 0.110 0.000 0.807 89 P CB 0.335 32.087 31.700 0.087 0.000 1.150 90 S N -0.478 115.285 115.700 0.104 0.000 2.633 90 S HA 0.667 5.138 4.470 0.001 0.000 0.271 90 S C -1.168 173.452 174.600 0.033 0.000 1.112 90 S CA -0.936 57.259 58.200 -0.009 0.000 0.828 90 S CB 0.745 63.948 63.200 0.004 0.000 1.086 90 S HN 0.108 nan 8.310 nan 0.000 0.461 91 F N -1.681 118.132 119.950 -0.230 0.000 2.773 91 F HA 0.858 5.386 4.527 0.000 0.000 0.314 91 F C -0.786 174.916 175.800 -0.163 0.000 1.160 91 F CA -0.722 57.157 58.000 -0.202 0.000 0.920 91 F CB 1.172 39.982 39.000 -0.316 0.000 1.323 91 F HN 0.774 nan 8.300 nan 0.000 0.457 92 S N 0.595 116.377 115.700 0.136 0.000 2.437 92 S HA 0.477 4.947 4.470 0.001 0.000 0.305 92 S C 0.425 175.157 174.600 0.220 0.000 1.109 92 S CA -0.538 57.750 58.200 0.147 0.000 1.099 92 S CB 1.417 64.726 63.200 0.183 0.000 1.004 92 S HN 0.711 nan 8.310 nan 0.000 0.475 93 V N 6.208 126.226 119.914 0.174 0.000 3.140 93 V HA -0.103 4.018 4.120 0.001 0.000 0.269 93 V C 2.020 178.222 176.094 0.179 0.000 1.149 93 V CA 1.576 63.998 62.300 0.203 0.000 1.162 93 V CB -0.770 31.138 31.823 0.143 0.000 0.756 93 V HN 0.784 nan 8.190 nan 0.000 0.523 94 K N 0.005 120.442 120.400 0.062 0.000 2.361 94 K HA 0.076 4.396 4.320 0.001 0.000 0.196 94 K C 0.471 176.931 176.600 -0.234 0.000 1.039 94 K CA 0.247 56.467 56.287 -0.112 0.000 1.001 94 K CB 0.219 32.598 32.500 -0.202 0.000 0.795 94 K HN 0.555 nan 8.250 nan 0.000 0.495 95 E N 0.921 121.093 120.200 -0.046 0.000 1.998 95 E HA 0.085 4.435 4.350 0.001 0.000 0.257 95 E C -0.099 176.553 176.600 0.087 0.000 1.038 95 E CA -0.152 56.231 56.400 -0.028 0.000 0.869 95 E CB 0.484 30.207 29.700 0.039 0.000 1.135 95 E HN 0.312 nan 8.360 nan 0.000 0.430 96 H N 1.431 120.566 119.070 0.108 0.000 2.353 96 H HA -0.131 4.425 4.556 0.001 0.000 0.300 96 H C 2.265 177.739 175.328 0.243 0.000 1.090 96 H CA 0.930 57.074 56.048 0.161 0.000 1.327 96 H CB 0.244 30.141 29.762 0.225 0.000 1.383 96 H HN 0.266 nan 8.280 nan 0.000 0.508 97 R N 1.600 122.287 120.500 0.312 0.000 2.133 97 R HA -0.198 4.143 4.340 0.001 0.000 0.247 97 R C 2.227 178.648 176.300 0.202 0.000 1.151 97 R CA 1.816 58.069 56.100 0.253 0.000 0.971 97 R CB -0.070 30.312 30.300 0.138 0.000 0.866 97 R HN 0.242 nan 8.270 nan 0.000 0.447 98 K N 0.136 120.626 120.400 0.150 0.000 2.103 98 K HA -0.102 4.218 4.320 0.001 0.000 0.204 98 K C 2.027 178.677 176.600 0.083 0.000 1.052 98 K CA 1.299 57.655 56.287 0.116 0.000 0.945 98 K CB -0.026 32.552 32.500 0.129 0.000 0.722 98 K HN 0.185 nan 8.250 nan 0.000 0.443 99 I N 0.189 120.808 120.570 0.082 0.000 2.202 99 I HA -0.289 3.882 4.170 0.001 0.000 0.242 99 I C 1.890 177.891 176.117 -0.194 0.000 1.091 99 I CA 1.360 62.643 61.300 -0.029 0.000 1.368 99 I CB -0.285 37.683 38.000 -0.053 0.000 1.058 99 I HN 0.173 nan 8.210 nan 0.000 0.410 100 Y N 0.736 121.064 120.300 0.046 0.000 2.128 100 Y HA -0.320 4.230 4.550 0.001 0.000 0.284 100 Y C 2.870 178.859 175.900 0.148 0.000 1.154 100 Y CA 1.902 60.058 58.100 0.093 0.000 1.149 100 Y CB -0.871 37.696 38.460 0.178 0.000 0.976 100 Y HN 0.131 nan 8.280 nan 0.000 0.505 101 T N 0.630 115.321 114.554 0.229 0.000 2.653 101 T HA -0.323 4.027 4.350 0.001 0.000 0.268 101 T C 1.972 176.646 174.700 -0.042 0.000 1.035 101 T CA 1.707 63.869 62.100 0.104 0.000 1.154 101 T CB -0.394 68.501 68.868 0.043 0.000 0.862 101 T HN 0.300 nan 8.240 nan 0.000 0.441 102 M N 0.894 120.335 119.600 -0.264 0.000 2.086 102 M HA -0.051 4.430 4.480 0.001 0.000 0.261 102 M C 2.158 178.262 176.300 -0.327 0.000 1.067 102 M CA 1.653 56.649 55.300 -0.508 0.000 1.116 102 M CB -0.853 30.964 32.600 -1.304 0.000 1.348 102 M HN 0.286 nan 8.290 nan 0.000 0.407 103 I N -0.638 119.766 120.570 -0.276 0.000 2.163 103 I HA -0.361 3.809 4.170 0.001 0.000 0.243 103 I C 2.184 178.184 176.117 -0.195 0.000 1.085 103 I CA 1.670 62.816 61.300 -0.257 0.000 1.347 103 I CB -0.838 36.981 38.000 -0.301 0.000 1.044 103 I HN 0.219 nan 8.210 nan 0.000 0.408 104 Y N 0.622 120.890 120.300 -0.052 0.000 2.224 104 Y HA -0.144 4.406 4.550 0.000 0.000 0.289 104 Y C 2.423 178.295 175.900 -0.048 0.000 1.146 104 Y CA 1.130 59.212 58.100 -0.030 0.000 1.182 104 Y CB -0.176 38.278 38.460 -0.009 0.000 0.983 104 Y HN 0.001 nan 8.280 nan 0.000 0.524 105 R N 0.261 120.811 120.500 0.083 0.000 2.328 105 R HA 0.005 4.346 4.340 0.001 0.000 0.200 105 R C 0.111 176.396 176.300 -0.026 0.000 0.983 105 R CA 0.315 56.425 56.100 0.017 0.000 1.062 105 R CB -0.095 30.195 30.300 -0.016 0.000 0.956 105 R HN 0.299 nan 8.270 nan 0.000 0.479 106 N N 0.423 119.095 118.700 -0.047 0.000 2.480 106 N HA 0.203 4.943 4.740 0.001 0.000 0.281 106 N C -0.782 174.695 175.510 -0.055 0.000 1.381 106 N CA 0.121 53.129 53.050 -0.071 0.000 0.903 106 N CB 0.972 39.385 38.487 -0.123 0.000 1.274 106 N HN 0.053 nan 8.380 nan 0.000 0.505 107 L N -0.558 120.653 121.223 -0.020 0.000 2.257 107 L HA 0.648 4.988 4.340 0.001 0.000 0.257 107 L C 0.186 177.065 176.870 0.015 0.000 1.033 107 L CA -1.036 53.803 54.840 -0.002 0.000 0.835 107 L CB 1.848 43.912 42.059 0.009 0.000 1.398 107 L HN -0.204 nan 8.230 nan 0.000 0.429 108 V N 0.000 119.926 119.914 0.021 0.000 2.409 108 V HA 0.000 4.120 4.120 0.001 0.000 0.244 108 V CA 0.000 62.312 62.300 0.020 0.000 1.235 108 V CB 0.000 31.837 31.823 0.023 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556