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 1fjg_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.284 177.300 -0.027 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 3 I N 1.133 121.686 120.570 -0.027 0.000 2.301 3 I HA 0.359 4.529 4.170 0.000 0.000 0.292 3 I C 1.043 177.150 176.117 -0.016 0.000 1.046 3 I CA 0.029 61.316 61.300 -0.020 0.000 1.282 3 I CB 0.963 38.949 38.000 -0.023 0.000 1.409 3 I HN 0.443 nan 8.210 nan 0.000 0.484 4 T N 2.115 116.662 114.554 -0.011 0.000 2.868 4 T HA 0.263 4.613 4.350 0.000 0.000 0.292 4 T C 1.186 175.882 174.700 -0.006 0.000 1.028 4 T CA -0.680 61.415 62.100 -0.009 0.000 1.059 4 T CB 0.925 69.790 68.868 -0.006 0.000 0.991 4 T HN 0.575 nan 8.240 nan 0.000 0.531 5 K N 0.832 121.228 120.400 -0.006 0.000 2.077 5 K HA -0.210 4.110 4.320 0.000 0.000 0.213 5 K C 2.278 178.878 176.600 -0.000 0.000 1.051 5 K CA 1.846 58.131 56.287 -0.004 0.000 0.929 5 K CB -0.164 32.334 32.500 -0.003 0.000 0.715 5 K HN 0.615 nan 8.250 nan 0.000 0.451 6 E N 1.288 121.489 120.200 0.001 0.000 2.007 6 E HA -0.229 4.121 4.350 0.000 0.000 0.203 6 E C 2.004 178.608 176.600 0.006 0.000 1.020 6 E CA 1.647 58.049 56.400 0.004 0.000 0.845 6 E CB -0.429 29.273 29.700 0.003 0.000 0.779 6 E HN 0.418 nan 8.360 nan 0.000 0.466 7 E N 0.919 121.122 120.200 0.005 0.000 2.136 7 E HA -0.266 4.084 4.350 0.000 0.000 0.202 7 E C 2.145 178.751 176.600 0.011 0.000 1.019 7 E CA 1.523 57.928 56.400 0.009 0.000 0.819 7 E CB -0.199 29.503 29.700 0.004 0.000 0.739 7 E HN 0.157 nan 8.360 nan 0.000 0.458 8 K N 1.048 121.450 120.400 0.004 0.000 1.967 8 K HA -0.180 4.140 4.320 0.000 0.000 0.212 8 K C 2.278 178.884 176.600 0.010 0.000 1.044 8 K CA 1.489 57.777 56.287 0.001 0.000 0.942 8 K CB -0.013 32.482 32.500 -0.007 0.000 0.726 8 K HN 0.039 nan 8.250 nan 0.000 0.440 9 Q N 0.259 120.065 119.800 0.009 0.000 2.376 9 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 9 Q C 1.857 177.871 176.000 0.024 0.000 0.986 9 Q CA 1.274 57.085 55.803 0.013 0.000 0.886 9 Q CB -0.022 28.721 28.738 0.009 0.000 0.927 9 Q HN 0.129 nan 8.270 nan 0.000 0.457 10 K N 0.470 120.886 120.400 0.027 0.000 2.057 10 K HA -0.110 4.210 4.320 0.000 0.000 0.206 10 K C 1.754 178.393 176.600 0.064 0.000 1.050 10 K CA 1.097 57.405 56.287 0.034 0.000 0.935 10 K CB -0.243 32.275 32.500 0.030 0.000 0.715 10 K HN 0.008 nan 8.250 nan 0.000 0.439 11 V N 1.123 121.086 119.914 0.080 0.000 2.307 11 V HA -0.208 3.912 4.120 0.000 0.000 0.245 11 V C 2.257 178.460 176.094 0.180 0.000 1.045 11 V CA 1.807 64.199 62.300 0.155 0.000 1.024 11 V CB -0.408 31.462 31.823 0.077 0.000 0.651 11 V HN 0.270 nan 8.190 nan 0.000 0.449 12 I N -0.138 120.481 120.570 0.082 0.000 2.068 12 I HA -0.396 3.774 4.170 0.000 0.000 0.238 12 I C 2.764 178.923 176.117 0.071 0.000 1.046 12 I CA 2.074 63.409 61.300 0.058 0.000 1.306 12 I CB -0.655 37.354 38.000 0.016 0.000 1.023 12 I HN 0.363 nan 8.210 nan 0.000 0.399 13 Q N 0.240 120.066 119.800 0.043 0.000 2.045 13 Q HA -0.306 4.034 4.340 0.000 0.000 0.206 13 Q C 2.136 178.149 176.000 0.021 0.000 0.991 13 Q CA 2.044 57.860 55.803 0.021 0.000 0.851 13 Q CB -0.308 28.437 28.738 0.012 0.000 0.911 13 Q HN 0.373 nan 8.270 nan 0.000 0.418 14 E N 0.209 120.434 120.200 0.041 0.000 2.169 14 E HA -0.213 4.137 4.350 0.000 0.000 0.202 14 E C 0.981 177.461 176.600 -0.199 0.000 1.016 14 E CA 1.612 57.987 56.400 -0.043 0.000 0.817 14 E CB -0.118 29.608 29.700 0.043 0.000 0.736 14 E HN 0.374 nan 8.360 nan 0.000 0.462 15 F N -0.678 119.247 119.950 -0.041 0.000 2.727 15 F HA 0.488 5.015 4.527 0.000 0.000 0.302 15 F C 0.924 176.680 175.800 -0.074 0.000 1.107 15 F CA 0.161 58.133 58.000 -0.048 0.000 1.277 15 F CB -0.289 38.685 39.000 -0.043 0.000 1.079 15 F HN -0.002 nan 8.300 nan 0.000 0.594 16 A N 1.252 124.106 122.820 0.056 0.000 2.603 16 A HA -0.024 4.296 4.320 0.000 0.000 0.235 16 A C 1.553 179.052 177.584 -0.143 0.000 1.035 16 A CA -0.094 51.890 52.037 -0.088 0.000 0.755 16 A CB 0.303 19.232 19.000 -0.119 0.000 0.954 16 A HN 0.255 nan 8.150 nan 0.000 0.511 17 R N 0.721 121.050 120.500 -0.285 0.000 2.148 17 R HA 0.004 4.344 4.340 0.000 0.000 0.227 17 R C -0.121 176.128 176.300 -0.085 0.000 1.103 17 R CA 1.355 57.336 56.100 -0.200 0.000 0.983 17 R CB -0.815 29.357 30.300 -0.213 0.000 0.874 17 R HN 0.889 nan 8.270 nan 0.000 0.451 18 F N -3.263 116.704 119.950 0.028 0.000 2.807 18 F HA 0.437 4.964 4.527 0.000 0.000 0.316 18 F C -3.074 172.738 175.800 0.019 0.000 1.162 18 F CA -3.603 54.409 58.000 0.019 0.000 0.910 18 F CB 0.074 39.084 39.000 0.018 0.000 1.314 18 F HN -0.327 nan 8.300 nan 0.000 0.454 19 P HA 0.294 nan 4.420 nan 0.000 0.256 19 P C 0.678 178.161 177.300 0.305 0.000 1.173 19 P CA 2.207 65.446 63.100 0.230 0.000 0.768 19 P CB 0.194 31.993 31.700 0.166 0.000 0.758 20 G N 2.475 111.363 108.800 0.145 0.000 2.157 20 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 20 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 20 G C 0.054 174.996 174.900 0.070 0.000 0.982 20 G CA -0.157 45.024 45.100 0.134 0.000 0.650 20 G HN 0.633 nan 8.290 nan 0.000 0.527 21 D N 1.207 121.508 120.400 -0.165 0.000 2.359 21 D HA 0.466 5.106 4.640 0.000 0.000 0.250 21 D C 1.796 177.991 176.300 -0.174 0.000 1.264 21 D CA 0.793 54.550 54.000 -0.405 0.000 0.911 21 D CB 0.621 40.882 40.800 -0.898 0.000 1.056 21 D HN 0.335 nan 8.370 nan 0.000 0.499 22 T N 0.041 114.545 114.554 -0.082 0.000 3.033 22 T HA 0.193 4.543 4.350 0.000 0.000 0.248 22 T C 1.212 175.884 174.700 -0.045 0.000 1.040 22 T CA 0.240 62.313 62.100 -0.045 0.000 1.133 22 T CB 0.249 69.110 68.868 -0.012 0.000 0.895 22 T HN 0.291 nan 8.240 nan 0.000 0.465 23 G N 1.299 110.074 108.800 -0.041 0.000 4.876 23 G HA2 0.539 4.499 3.960 0.000 0.000 0.304 23 G HA3 0.539 4.499 3.960 0.000 0.000 0.304 23 G C -0.527 174.358 174.900 -0.025 0.000 1.396 23 G CA -0.445 44.636 45.100 -0.032 0.000 0.978 23 G HN 0.383 nan 8.290 nan 0.000 0.565 24 S N -0.510 115.167 115.700 -0.038 0.000 2.713 24 S HA 0.413 4.883 4.470 0.000 0.000 0.283 24 S C 1.687 176.295 174.600 0.012 0.000 1.161 24 S CA -0.456 57.740 58.200 -0.007 0.000 0.999 24 S CB 1.573 64.751 63.200 -0.036 0.000 1.039 24 S HN 0.270 nan 8.310 nan 0.000 0.548 25 T N 2.060 116.650 114.554 0.060 0.000 2.699 25 T HA -0.165 4.185 4.350 0.000 0.000 0.268 25 T C 1.545 176.271 174.700 0.043 0.000 1.036 25 T CA 1.838 63.985 62.100 0.078 0.000 1.147 25 T CB -0.376 68.591 68.868 0.165 0.000 0.862 25 T HN 0.578 nan 8.240 nan 0.000 0.446 26 E N 0.354 120.585 120.200 0.051 0.000 2.051 26 E HA -0.081 4.269 4.350 0.000 0.000 0.192 26 E C 2.372 178.958 176.600 -0.023 0.000 0.991 26 E CA 0.852 57.285 56.400 0.054 0.000 0.799 26 E CB -0.552 29.223 29.700 0.125 0.000 0.748 26 E HN 0.238 nan 8.360 nan 0.000 0.449 27 V N 0.927 120.832 119.914 -0.014 0.000 2.220 27 V HA -0.346 3.774 4.120 0.000 0.000 0.246 27 V C 2.310 178.335 176.094 -0.116 0.000 1.049 27 V CA 2.157 64.424 62.300 -0.055 0.000 1.003 27 V CB -0.724 31.075 31.823 -0.041 0.000 0.634 27 V HN 0.287 nan 8.190 nan 0.000 0.444 28 Q N -0.484 119.271 119.800 -0.075 0.000 2.062 28 Q HA -0.239 4.101 4.340 0.000 0.000 0.209 28 Q C 2.314 178.253 176.000 -0.102 0.000 0.996 28 Q CA 2.363 58.121 55.803 -0.074 0.000 0.859 28 Q CB -0.486 28.226 28.738 -0.044 0.000 0.920 28 Q HN 0.552 nan 8.270 nan 0.000 0.415 29 V N 0.670 120.523 119.914 -0.102 0.000 2.490 29 V HA -0.298 3.822 4.120 0.000 0.000 0.250 29 V C 2.175 178.130 176.094 -0.231 0.000 1.061 29 V CA 1.708 63.937 62.300 -0.119 0.000 1.064 29 V CB -0.978 30.802 31.823 -0.072 0.000 0.670 29 V HN 0.426 nan 8.190 nan 0.000 0.461 30 A N -0.051 122.533 122.820 -0.393 0.000 1.841 30 A HA -0.150 4.170 4.320 0.000 0.000 0.214 30 A C 2.081 179.453 177.584 -0.354 0.000 1.195 30 A CA 1.771 53.411 52.037 -0.661 0.000 0.611 30 A CB -0.615 17.655 19.000 -1.217 0.000 0.835 30 A HN 0.403 nan 8.150 nan 0.000 0.443 31 L N -0.293 120.788 121.223 -0.236 0.000 2.042 31 L HA -0.184 4.156 4.340 0.000 0.000 0.210 31 L C 2.541 179.345 176.870 -0.110 0.000 1.076 31 L CA 1.477 56.235 54.840 -0.137 0.000 0.749 31 L CB -0.896 41.106 42.059 -0.095 0.000 0.893 31 L HN 0.369 nan 8.230 nan 0.000 0.432 32 L N -1.358 119.801 121.223 -0.107 0.000 2.017 32 L HA -0.260 4.080 4.340 0.000 0.000 0.208 32 L C 2.455 179.278 176.870 -0.079 0.000 1.073 32 L CA 1.752 56.545 54.840 -0.080 0.000 0.745 32 L CB -0.810 41.208 42.059 -0.068 0.000 0.894 32 L HN 0.306 nan 8.230 nan 0.000 0.432 33 T N 0.322 114.814 114.554 -0.104 0.000 2.699 33 T HA -0.275 4.075 4.350 0.000 0.000 0.268 33 T C 1.830 176.488 174.700 -0.070 0.000 1.036 33 T CA 1.507 63.554 62.100 -0.089 0.000 1.147 33 T CB -0.336 68.459 68.868 -0.121 0.000 0.862 33 T HN 0.252 nan 8.240 nan 0.000 0.446 34 L N 0.730 121.903 121.223 -0.084 0.000 1.943 34 L HA -0.214 4.126 4.340 0.000 0.000 0.215 34 L C 2.859 179.705 176.870 -0.040 0.000 1.074 34 L CA 1.726 56.533 54.840 -0.056 0.000 0.759 34 L CB -0.268 41.755 42.059 -0.059 0.000 0.888 34 L HN 0.187 nan 8.230 nan 0.000 0.433 35 R N -0.060 120.413 120.500 -0.046 0.000 2.094 35 R HA -0.233 4.107 4.340 0.000 0.000 0.239 35 R C 2.198 178.480 176.300 -0.030 0.000 1.137 35 R CA 2.122 58.199 56.100 -0.038 0.000 0.943 35 R CB -0.752 29.522 30.300 -0.043 0.000 0.850 35 R HN 0.453 nan 8.270 nan 0.000 0.433 36 I N 1.202 121.753 120.570 -0.033 0.000 2.236 36 I HA -0.368 3.802 4.170 0.000 0.000 0.249 36 I C 1.782 177.894 176.117 -0.009 0.000 1.102 36 I CA 1.660 62.946 61.300 -0.024 0.000 1.365 36 I CB -0.494 37.489 38.000 -0.028 0.000 1.051 36 I HN 0.340 nan 8.210 nan 0.000 0.420 37 N N -0.099 118.595 118.700 -0.010 0.000 2.135 37 N HA -0.113 4.627 4.740 0.000 0.000 0.186 37 N C 1.973 177.490 175.510 0.012 0.000 1.027 37 N CA 0.483 53.534 53.050 0.002 0.000 0.849 37 N CB 0.022 38.507 38.487 -0.002 0.000 1.002 37 N HN 0.201 nan 8.380 nan 0.000 0.425 38 R N 1.374 121.876 120.500 0.004 0.000 2.083 38 R HA -0.097 4.243 4.340 0.000 0.000 0.237 38 R C 2.268 178.589 176.300 0.035 0.000 1.137 38 R CA 0.825 56.931 56.100 0.009 0.000 0.951 38 R CB -1.202 29.090 30.300 -0.014 0.000 0.851 38 R HN 0.340 nan 8.270 nan 0.000 0.434 39 L N 0.591 121.830 121.223 0.027 0.000 1.994 39 L HA -0.159 4.181 4.340 0.000 0.000 0.208 39 L C 2.204 179.134 176.870 0.101 0.000 1.071 39 L CA 1.403 56.282 54.840 0.066 0.000 0.745 39 L CB -0.266 41.809 42.059 0.026 0.000 0.892 39 L HN 0.131 nan 8.230 nan 0.000 0.431 40 S N -0.467 115.268 115.700 0.057 0.000 2.400 40 S HA -0.241 4.229 4.470 0.000 0.000 0.232 40 S C 1.661 176.295 174.600 0.057 0.000 1.025 40 S CA 1.530 59.764 58.200 0.057 0.000 0.993 40 S CB -0.187 63.034 63.200 0.036 0.000 0.808 40 S HN 0.409 nan 8.310 nan 0.000 0.478 41 E N 1.295 121.529 120.200 0.058 0.000 2.015 41 E HA -0.179 4.171 4.350 0.000 0.000 0.191 41 E C 1.833 178.470 176.600 0.061 0.000 0.991 41 E CA 1.655 58.087 56.400 0.053 0.000 0.802 41 E CB -0.560 29.169 29.700 0.049 0.000 0.759 41 E HN 0.675 nan 8.360 nan 0.000 0.447 42 H N -0.250 118.810 119.070 -0.018 0.000 2.466 42 H HA -0.083 4.473 4.556 0.000 0.000 0.297 42 H C 1.501 176.815 175.328 -0.024 0.000 1.113 42 H CA 1.793 57.803 56.048 -0.065 0.000 1.273 42 H CB -0.162 29.529 29.762 -0.119 0.000 1.371 42 H HN 0.222 nan 8.280 nan 0.000 0.528 43 L N -0.462 120.677 121.223 -0.141 0.000 2.567 43 L HA 0.066 4.406 4.340 0.000 0.000 0.225 43 L C 2.361 179.203 176.870 -0.048 0.000 1.119 43 L CA 0.225 54.985 54.840 -0.134 0.000 0.871 43 L CB -0.102 41.980 42.059 0.038 0.000 1.036 43 L HN 0.192 nan 8.230 nan 0.000 0.459 44 K N -0.028 120.361 120.400 -0.018 0.000 2.057 44 K HA -0.030 4.290 4.320 0.000 0.000 0.206 44 K C 0.690 177.289 176.600 -0.002 0.000 1.050 44 K CA 0.778 57.067 56.287 0.003 0.000 0.935 44 K CB 0.231 32.740 32.500 0.015 0.000 0.715 44 K HN 0.034 nan 8.250 nan 0.000 0.439 45 V N 0.851 120.777 119.914 0.019 0.000 2.863 45 V HA 0.066 4.186 4.120 0.000 0.000 0.307 45 V C -0.390 175.763 176.094 0.098 0.000 1.061 45 V CA -0.374 61.965 62.300 0.064 0.000 1.024 45 V CB 1.114 33.051 31.823 0.191 0.000 1.049 45 V HN 0.551 nan 8.190 nan 0.000 0.471 46 H N 1.160 120.128 119.070 -0.170 0.000 2.880 46 H HA -0.118 4.438 4.556 0.000 0.000 0.304 46 H C 1.184 176.394 175.328 -0.196 0.000 1.259 46 H CA 0.535 56.457 56.048 -0.211 0.000 1.153 46 H CB -1.307 28.226 29.762 -0.381 0.000 1.395 46 H HN 0.625 nan 8.280 nan 0.000 0.420 47 K N 0.640 120.995 120.400 -0.075 0.000 2.286 47 K HA -0.115 4.205 4.320 0.000 0.000 0.203 47 K C 1.318 177.828 176.600 -0.149 0.000 1.045 47 K CA 1.290 57.533 56.287 -0.073 0.000 0.935 47 K CB 0.027 32.497 32.500 -0.050 0.000 0.737 47 K HN 0.563 nan 8.250 nan 0.000 0.460 48 K N 0.859 121.131 120.400 -0.213 0.000 2.374 48 K HA -0.004 4.316 4.320 0.000 0.000 0.196 48 K C 0.318 176.604 176.600 -0.523 0.000 1.023 48 K CA -0.118 55.896 56.287 -0.455 0.000 1.103 48 K CB 0.338 32.690 32.500 -0.247 0.000 0.848 48 K HN -0.018 nan 8.250 nan 0.000 0.528 49 D N 1.421 121.689 120.400 -0.219 0.000 2.600 49 D HA -0.039 4.601 4.640 0.000 0.000 0.226 49 D C 0.676 176.996 176.300 0.033 0.000 1.119 49 D CA 0.153 54.134 54.000 -0.033 0.000 1.051 49 D CB 0.088 40.961 40.800 0.123 0.000 1.106 49 D HN 0.211 nan 8.370 nan 0.000 0.491 50 H N 1.109 120.288 119.070 0.182 0.000 2.423 50 H HA -0.101 4.455 4.556 0.000 0.000 0.297 50 H C 1.212 176.669 175.328 0.214 0.000 1.075 50 H CA 1.001 57.151 56.048 0.168 0.000 1.342 50 H CB 0.024 29.853 29.762 0.112 0.000 1.395 50 H HN 0.533 nan 8.280 nan 0.000 0.530 51 H N 0.365 119.549 119.070 0.190 0.000 2.321 51 H HA -0.060 4.496 4.556 0.000 0.000 0.300 51 H C 2.431 177.833 175.328 0.124 0.000 1.087 51 H CA 1.596 57.726 56.048 0.136 0.000 1.319 51 H CB -0.055 29.763 29.762 0.092 0.000 1.379 51 H HN 0.145 nan 8.280 nan 0.000 0.501 52 S N -0.551 115.301 115.700 0.253 0.000 2.402 52 S HA -0.195 4.275 4.470 0.000 0.000 0.229 52 S C 2.015 176.709 174.600 0.157 0.000 1.021 52 S CA 0.927 59.230 58.200 0.172 0.000 0.974 52 S CB -0.283 63.030 63.200 0.189 0.000 0.800 52 S HN 0.608 nan 8.310 nan 0.000 0.484 53 H N 1.797 120.937 119.070 0.118 0.000 2.422 53 H HA -0.046 4.510 4.556 0.000 0.000 0.298 53 H C 2.354 177.716 175.328 0.057 0.000 1.098 53 H CA 1.623 57.727 56.048 0.093 0.000 1.315 53 H CB -0.056 29.779 29.762 0.121 0.000 1.382 53 H HN 0.329 nan 8.280 nan 0.000 0.523 54 R N 0.194 120.741 120.500 0.078 0.000 2.115 54 R HA -0.064 4.276 4.340 0.000 0.000 0.230 54 R C 2.550 178.817 176.300 -0.056 0.000 1.111 54 R CA 1.160 57.256 56.100 -0.005 0.000 0.976 54 R CB -0.416 29.887 30.300 0.004 0.000 0.870 54 R HN 0.326 nan 8.270 nan 0.000 0.445 55 G N 1.659 110.443 108.800 -0.027 0.000 2.459 55 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 55 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 55 G C 1.285 176.142 174.900 -0.072 0.000 1.183 55 G CA 0.830 45.910 45.100 -0.033 0.000 0.776 55 G HN 0.337 nan 8.290 nan 0.000 0.552 56 L N 0.035 121.195 121.223 -0.105 0.000 2.043 56 L HA -0.051 4.289 4.340 0.000 0.000 0.212 56 L C 2.545 179.314 176.870 -0.168 0.000 1.075 56 L CA 1.590 56.348 54.840 -0.137 0.000 0.752 56 L CB -0.601 41.349 42.059 -0.182 0.000 0.891 56 L HN 0.144 nan 8.230 nan 0.000 0.432 57 L N -1.077 120.001 121.223 -0.242 0.000 2.131 57 L HA -0.176 4.164 4.340 0.000 0.000 0.210 57 L C 2.405 179.221 176.870 -0.089 0.000 1.092 57 L CA 1.908 56.644 54.840 -0.174 0.000 0.759 57 L CB -0.540 41.421 42.059 -0.164 0.000 0.903 57 L HN 0.351 nan 8.230 nan 0.000 0.435 58 M N -2.549 117.006 119.600 -0.075 0.000 2.193 58 M HA -0.177 4.303 4.480 0.000 0.000 0.265 58 M C 2.271 178.544 176.300 -0.044 0.000 1.071 58 M CA 1.447 56.718 55.300 -0.048 0.000 1.140 58 M CB -0.308 32.269 32.600 -0.039 0.000 1.369 58 M HN 0.193 nan 8.290 nan 0.000 0.423 59 M N -0.189 119.380 119.600 -0.051 0.000 2.080 59 M HA -0.193 4.287 4.480 0.000 0.000 0.260 59 M C 2.215 178.492 176.300 -0.040 0.000 1.068 59 M CA 1.414 56.688 55.300 -0.045 0.000 1.109 59 M CB -0.522 32.049 32.600 -0.048 0.000 1.342 59 M HN 0.086 nan 8.290 nan 0.000 0.405 60 V N 0.245 120.132 119.914 -0.044 0.000 2.332 60 V HA -0.224 3.896 4.120 0.000 0.000 0.248 60 V C 2.547 178.629 176.094 -0.020 0.000 1.055 60 V CA 2.221 64.502 62.300 -0.031 0.000 1.038 60 V CB -1.659 30.143 31.823 -0.035 0.000 0.651 60 V HN 0.661 nan 8.190 nan 0.000 0.450 61 G N -0.896 107.889 108.800 -0.024 0.000 2.459 61 G HA2 -0.385 3.575 3.960 0.000 0.000 0.217 61 G HA3 -0.385 3.575 3.960 0.000 0.000 0.217 61 G C 1.501 176.395 174.900 -0.011 0.000 1.183 61 G CA 1.164 46.255 45.100 -0.015 0.000 0.776 61 G HN 0.500 nan 8.290 nan 0.000 0.552 62 Q N 0.362 120.151 119.800 -0.018 0.000 2.135 62 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 62 Q C 2.471 178.465 176.000 -0.009 0.000 0.981 62 Q CA 1.978 57.771 55.803 -0.017 0.000 0.856 62 Q CB -0.350 28.373 28.738 -0.026 0.000 0.902 62 Q HN 0.564 nan 8.270 nan 0.000 0.425 63 R N -0.399 120.095 120.500 -0.010 0.000 2.066 63 R HA -0.108 4.232 4.340 0.000 0.000 0.232 63 R C 2.436 178.750 176.300 0.024 0.000 1.131 63 R CA 1.435 57.535 56.100 -0.000 0.000 0.955 63 R CB -0.288 30.005 30.300 -0.011 0.000 0.851 63 R HN 0.235 nan 8.270 nan 0.000 0.432 64 R N 0.446 120.959 120.500 0.022 0.000 2.096 64 R HA -0.212 4.128 4.340 0.000 0.000 0.240 64 R C 2.223 178.548 176.300 0.042 0.000 1.139 64 R CA 2.086 58.208 56.100 0.036 0.000 0.952 64 R CB -0.160 30.154 30.300 0.023 0.000 0.854 64 R HN 0.174 nan 8.270 nan 0.000 0.436 65 R N 0.233 120.750 120.500 0.029 0.000 2.073 65 R HA -0.069 4.271 4.340 0.000 0.000 0.234 65 R C 2.444 178.784 176.300 0.066 0.000 1.134 65 R CA 1.624 57.744 56.100 0.034 0.000 0.952 65 R CB -0.437 29.870 30.300 0.011 0.000 0.850 65 R HN 0.243 nan 8.270 nan 0.000 0.433 66 L N 0.326 121.584 121.223 0.058 0.000 1.990 66 L HA -0.274 4.066 4.340 0.000 0.000 0.213 66 L C 2.330 179.298 176.870 0.163 0.000 1.072 66 L CA 1.549 56.447 54.840 0.097 0.000 0.755 66 L CB -0.565 41.529 42.059 0.057 0.000 0.889 66 L HN 0.271 nan 8.230 nan 0.000 0.432 67 L N -0.676 120.628 121.223 0.135 0.000 2.012 67 L HA -0.270 4.070 4.340 0.000 0.000 0.210 67 L C 2.818 179.735 176.870 0.078 0.000 1.073 67 L CA 1.434 56.384 54.840 0.184 0.000 0.748 67 L CB -0.663 41.542 42.059 0.244 0.000 0.891 67 L HN 0.318 nan 8.230 nan 0.000 0.431 68 R N -0.357 120.170 120.500 0.045 0.000 2.113 68 R HA -0.297 4.043 4.340 0.000 0.000 0.244 68 R C 2.490 178.779 176.300 -0.019 0.000 1.142 68 R CA 2.402 58.487 56.100 -0.025 0.000 0.953 68 R CB -0.642 29.667 30.300 0.015 0.000 0.860 68 R HN 0.374 nan 8.270 nan 0.000 0.438 69 Y N 0.694 120.968 120.300 -0.045 0.000 2.200 69 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 69 Y C 2.067 177.948 175.900 -0.030 0.000 1.137 69 Y CA 1.383 59.463 58.100 -0.033 0.000 1.163 69 Y CB -0.313 38.139 38.460 -0.012 0.000 0.988 69 Y HN 0.104 nan 8.280 nan 0.000 0.518 70 L N 1.100 122.292 121.223 -0.051 0.000 1.970 70 L HA -0.286 4.054 4.340 0.000 0.000 0.212 70 L C 2.366 179.121 176.870 -0.192 0.000 1.071 70 L CA 2.635 57.414 54.840 -0.101 0.000 0.751 70 L CB -1.395 40.751 42.059 0.145 0.000 0.889 70 L HN 0.520 nan 8.230 nan 0.000 0.432 71 Q N -0.209 119.427 119.800 -0.274 0.000 2.112 71 Q HA -0.313 4.027 4.340 0.000 0.000 0.206 71 Q C 2.321 178.138 176.000 -0.304 0.000 0.987 71 Q CA 2.422 57.940 55.803 -0.475 0.000 0.858 71 Q CB -0.166 27.948 28.738 -1.040 0.000 0.905 71 Q HN 0.460 nan 8.270 nan 0.000 0.420 72 R N -0.095 120.233 120.500 -0.288 0.000 2.096 72 R HA -0.195 4.145 4.340 0.000 0.000 0.240 72 R C 1.918 178.072 176.300 -0.243 0.000 1.139 72 R CA 1.873 57.837 56.100 -0.227 0.000 0.952 72 R CB -0.018 30.170 30.300 -0.187 0.000 0.854 72 R HN 0.277 nan 8.270 nan 0.000 0.436 73 E N 0.599 120.573 120.200 -0.376 0.000 2.002 73 E HA -0.096 4.254 4.350 0.000 0.000 0.196 73 E C 0.031 176.530 176.600 -0.168 0.000 0.974 73 E CA 0.889 57.100 56.400 -0.315 0.000 0.853 73 E CB -0.484 28.918 29.700 -0.498 0.000 0.808 73 E HN 0.297 nan 8.360 nan 0.000 0.492 74 D N 1.409 121.729 120.400 -0.132 0.000 2.485 74 D HA 0.087 4.727 4.640 0.000 0.000 0.229 74 D C -1.806 174.496 176.300 0.003 0.000 1.101 74 D CA -2.039 51.934 54.000 -0.044 0.000 0.906 74 D CB 1.116 41.911 40.800 -0.009 0.000 1.019 74 D HN -0.115 nan 8.370 nan 0.000 0.516 75 P HA -0.164 nan 4.420 nan 0.000 0.223 75 P C 0.963 178.342 177.300 0.132 0.000 1.144 75 P CA 0.770 63.903 63.100 0.055 0.000 0.783 75 P CB 0.790 32.495 31.700 0.009 0.000 0.771 76 E N 0.764 121.011 120.200 0.079 0.000 2.042 76 E HA -0.063 4.287 4.350 0.000 0.000 0.189 76 E C 2.313 178.959 176.600 0.077 0.000 0.974 76 E CA 0.946 57.387 56.400 0.069 0.000 0.806 76 E CB -0.636 29.088 29.700 0.040 0.000 0.769 76 E HN 0.008 nan 8.360 nan 0.000 0.451 77 R N -0.605 119.940 120.500 0.075 0.000 2.139 77 R HA -0.209 4.131 4.340 0.000 0.000 0.243 77 R C 2.226 178.587 176.300 0.101 0.000 1.145 77 R CA 1.484 57.630 56.100 0.076 0.000 0.976 77 R CB -0.589 29.755 30.300 0.074 0.000 0.866 77 R HN 0.295 nan 8.270 nan 0.000 0.449 78 Y N 1.665 121.968 120.300 0.004 0.000 2.062 78 Y HA -0.265 4.285 4.550 0.000 0.000 0.272 78 Y C 2.303 178.213 175.900 0.016 0.000 1.117 78 Y CA 1.608 59.712 58.100 0.006 0.000 1.095 78 Y CB -0.466 37.988 38.460 -0.010 0.000 0.985 78 Y HN -0.186 nan 8.280 nan 0.000 0.479 79 R N 0.350 120.782 120.500 -0.113 0.000 2.153 79 R HA -0.275 4.065 4.340 0.000 0.000 0.252 79 R C 2.455 178.665 176.300 -0.151 0.000 1.158 79 R CA 1.652 57.639 56.100 -0.188 0.000 0.975 79 R CB -0.875 29.417 30.300 -0.013 0.000 0.871 79 R HN 0.535 nan 8.270 nan 0.000 0.450 80 A N 0.953 123.731 122.820 -0.070 0.000 1.858 80 A HA -0.149 4.171 4.320 0.000 0.000 0.216 80 A C 2.150 179.714 177.584 -0.034 0.000 1.190 80 A CA 1.142 53.157 52.037 -0.037 0.000 0.617 80 A CB -0.685 18.314 19.000 -0.001 0.000 0.827 80 A HN 0.285 nan 8.150 nan 0.000 0.443 81 L N -0.264 120.942 121.223 -0.028 0.000 1.990 81 L HA -0.252 4.088 4.340 0.000 0.000 0.213 81 L C 2.552 179.410 176.870 -0.020 0.000 1.072 81 L CA 2.002 56.857 54.840 0.026 0.000 0.755 81 L CB -0.458 41.610 42.059 0.016 0.000 0.889 81 L HN 0.484 nan 8.230 nan 0.000 0.432 82 I N -0.763 119.705 120.570 -0.169 0.000 2.052 82 I HA -0.349 3.821 4.170 0.000 0.000 0.235 82 I C 2.640 178.713 176.117 -0.074 0.000 1.046 82 I CA 1.429 62.631 61.300 -0.164 0.000 1.308 82 I CB -0.709 37.111 38.000 -0.301 0.000 1.031 82 I HN 0.355 nan 8.210 nan 0.000 0.395 83 E N 1.593 121.743 120.200 -0.083 0.000 2.055 83 E HA -0.338 4.012 4.350 0.000 0.000 0.209 83 E C 2.107 178.705 176.600 -0.002 0.000 1.036 83 E CA 2.118 58.493 56.400 -0.041 0.000 0.849 83 E CB -0.317 29.357 29.700 -0.043 0.000 0.767 83 E HN 0.348 nan 8.360 nan 0.000 0.461 84 K N -0.029 120.382 120.400 0.017 0.000 2.034 84 K HA -0.187 4.133 4.320 0.000 0.000 0.214 84 K C 2.427 179.107 176.600 0.134 0.000 1.051 84 K CA 1.659 57.979 56.287 0.054 0.000 0.931 84 K CB -0.207 32.334 32.500 0.067 0.000 0.715 84 K HN 0.064 nan 8.250 nan 0.000 0.446 85 L N -1.910 119.412 121.223 0.166 0.000 1.883 85 L HA -0.016 4.324 4.340 0.000 0.000 0.221 85 L C 1.686 178.589 176.870 0.055 0.000 1.122 85 L CA 1.392 56.310 54.840 0.130 0.000 1.006 85 L CB -0.241 41.838 42.059 0.034 0.000 0.960 85 L HN 0.596 nan 8.230 nan 0.000 0.533 86 G N -1.955 106.852 108.800 0.012 0.000 4.665 86 G HA2 0.105 4.065 3.960 0.000 0.000 0.219 86 G HA3 0.105 4.065 3.960 0.000 0.000 0.219 86 G C 0.190 175.084 174.900 -0.010 0.000 0.664 86 G CA -0.539 44.562 45.100 0.002 0.000 0.907 86 G HN 0.129 nan 8.290 nan 0.000 0.689 87 I N 0.102 120.658 120.570 -0.022 0.000 3.576 87 I HA 0.117 4.287 4.170 0.000 0.000 0.231 87 I C 1.937 178.043 176.117 -0.017 0.000 1.331 87 I CA 0.306 61.593 61.300 -0.020 0.000 1.063 87 I CB 0.095 38.079 38.000 -0.027 0.000 1.517 87 I HN 0.184 nan 8.210 nan 0.000 0.817 88 R N -0.005 120.497 120.500 0.003 0.000 4.016 88 R HA -0.169 4.171 4.340 0.000 0.000 0.385 88 R C 0.032 176.339 176.300 0.012 0.000 1.158 88 R CA 0.654 56.764 56.100 0.017 0.000 1.117 88 R CB -1.699 28.606 30.300 0.008 0.000 1.635 88 R HN 0.997 nan 8.270 nan 0.000 0.560 89 G N 0.000 108.804 108.800 0.007 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.105 45.100 0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925