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 3g03_1_A DATA FIRST_RESID 25 DATA SEQUENCE ETLVRPKPLL LKLLKSVGAQ KDTYTMKEVL FYLGQYIMTK RLYDEKQQHI DATA SEQUENCE VYCSNDLLGD LFGVPSFSVK EHRKIYTMIY RNLVVVN 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.642 176.600 0.070 0.000 1.382 25 E CA 0.000 56.438 56.400 0.063 0.000 0.976 25 E CB 0.000 29.736 29.700 0.060 0.000 0.812 26 T N 0.749 115.357 114.554 0.091 0.000 2.897 26 T HA 0.549 4.918 4.350 0.032 0.000 0.294 26 T C 0.345 175.107 174.700 0.104 0.000 1.004 26 T CA -0.499 61.659 62.100 0.096 0.000 1.106 26 T CB 0.243 69.187 68.868 0.127 0.000 0.949 26 T HN 0.292 nan 8.240 nan 0.000 0.520 27 L N 2.687 123.963 121.223 0.089 0.000 2.325 27 L HA 0.740 5.100 4.340 0.032 0.000 0.279 27 L C 0.164 177.101 176.870 0.111 0.000 1.054 27 L CA -1.096 53.800 54.840 0.092 0.000 0.804 27 L CB 1.342 43.436 42.059 0.059 0.000 1.200 27 L HN 0.580 nan 8.230 nan 0.000 0.436 28 V N 0.328 120.323 119.914 0.135 0.000 3.078 28 V HA 0.612 4.751 4.120 0.032 0.000 0.311 28 V C -0.709 175.476 176.094 0.151 0.000 1.138 28 V CA -1.000 61.386 62.300 0.143 0.000 1.007 28 V CB 2.246 34.165 31.823 0.159 0.000 1.045 28 V HN 0.744 nan 8.190 nan 0.000 0.432 29 R N 2.429 123.003 120.500 0.123 0.000 2.310 29 R HA 0.478 4.837 4.340 0.032 0.000 0.316 29 R C -2.835 173.527 176.300 0.103 0.000 1.004 29 R CA -1.695 54.476 56.100 0.118 0.000 0.900 29 R CB 1.810 32.156 30.300 0.075 0.000 1.152 29 R HN 0.554 nan 8.270 nan 0.000 0.513 30 P HA -0.042 nan 4.420 nan 0.000 0.266 30 P C -0.311 177.008 177.300 0.032 0.000 1.195 30 P CA 0.173 63.299 63.100 0.042 0.000 0.768 30 P CB 0.681 32.373 31.700 -0.013 0.000 0.838 31 K N 4.504 124.913 120.400 0.015 0.000 2.132 31 K HA 0.078 4.417 4.320 0.032 0.000 0.240 31 K C -1.537 175.059 176.600 -0.008 0.000 1.036 31 K CA -1.116 55.176 56.287 0.009 0.000 0.888 31 K CB -0.555 31.951 32.500 0.010 0.000 1.071 31 K HN 0.283 nan 8.250 nan 0.000 0.502 32 P HA -0.147 nan 4.420 nan 0.000 0.217 32 P C 1.091 178.370 177.300 -0.035 0.000 1.150 32 P CA 0.802 63.893 63.100 -0.015 0.000 0.832 32 P CB 0.201 31.896 31.700 -0.008 0.000 0.787 33 L N -0.965 120.233 121.223 -0.042 0.000 2.072 33 L HA -0.072 4.287 4.340 0.032 0.000 0.205 33 L C 2.081 178.886 176.870 -0.110 0.000 1.079 33 L CA 1.560 56.361 54.840 -0.065 0.000 0.752 33 L CB -1.435 40.589 42.059 -0.057 0.000 0.906 33 L HN -0.128 nan 8.230 nan 0.000 0.436 34 L N -1.028 120.130 121.223 -0.109 0.000 2.046 34 L HA -0.177 4.182 4.340 0.032 0.000 0.208 34 L C 2.305 179.074 176.870 -0.168 0.000 1.077 34 L CA 1.686 56.431 54.840 -0.159 0.000 0.747 34 L CB -0.641 41.344 42.059 -0.124 0.000 0.896 34 L HN 0.257 nan 8.230 nan 0.000 0.432 35 L N -0.443 120.716 121.223 -0.108 0.000 2.042 35 L HA -0.289 4.070 4.340 0.032 0.000 0.210 35 L C 2.683 179.495 176.870 -0.098 0.000 1.076 35 L CA 1.888 56.676 54.840 -0.087 0.000 0.749 35 L CB -0.483 41.565 42.059 -0.018 0.000 0.893 35 L HN 0.402 nan 8.230 nan 0.000 0.432 36 K N -0.179 120.169 120.400 -0.087 0.000 2.057 36 K HA -0.229 4.111 4.320 0.032 0.000 0.207 36 K C 2.102 178.642 176.600 -0.101 0.000 1.049 36 K CA 1.123 57.367 56.287 -0.072 0.000 0.931 36 K CB -0.075 32.392 32.500 -0.055 0.000 0.714 36 K HN 0.114 nan 8.250 nan 0.000 0.440 37 L N 1.520 122.634 121.223 -0.183 0.000 1.989 37 L HA -0.182 4.178 4.340 0.032 0.000 0.211 37 L C 1.900 178.640 176.870 -0.218 0.000 1.071 37 L CA 1.650 56.310 54.840 -0.300 0.000 0.749 37 L CB -1.229 40.502 42.059 -0.546 0.000 0.890 37 L HN 0.163 nan 8.230 nan 0.000 0.431 38 L N 0.209 121.283 121.223 -0.248 0.000 2.042 38 L HA -0.204 4.155 4.340 0.032 0.000 0.210 38 L C 2.700 179.425 176.870 -0.242 0.000 1.076 38 L CA 1.788 56.446 54.840 -0.303 0.000 0.749 38 L CB -1.164 40.619 42.059 -0.461 0.000 0.893 38 L HN 0.370 nan 8.230 nan 0.000 0.432 39 K N -0.812 119.501 120.400 -0.146 0.000 2.097 39 K HA -0.099 4.241 4.320 0.032 0.000 0.205 39 K C 2.113 178.699 176.600 -0.023 0.000 1.050 39 K CA 1.347 57.588 56.287 -0.077 0.000 0.938 39 K CB -0.199 32.277 32.500 -0.040 0.000 0.718 39 K HN 0.420 nan 8.250 nan 0.000 0.442 40 S N 0.718 116.422 115.700 0.007 0.000 2.465 40 S HA -0.085 4.405 4.470 0.032 0.000 0.241 40 S C 1.548 176.201 174.600 0.088 0.000 1.000 40 S CA 1.140 59.379 58.200 0.065 0.000 0.964 40 S CB -0.385 62.894 63.200 0.132 0.000 0.763 40 S HN 0.147 nan 8.310 nan 0.000 0.512 41 V N -3.461 116.506 119.914 0.088 0.000 3.085 41 V HA 0.806 4.945 4.120 0.032 0.000 0.345 41 V C 1.203 177.395 176.094 0.164 0.000 1.397 41 V CA -0.145 62.236 62.300 0.136 0.000 1.165 41 V CB -0.663 31.286 31.823 0.211 0.000 1.153 41 V HN 0.642 nan 8.190 nan 0.000 0.495 42 G N -0.081 108.757 108.800 0.064 0.000 2.211 42 G HA2 0.000 3.980 3.960 0.032 0.000 0.201 42 G HA3 0.000 3.980 3.960 0.032 0.000 0.201 42 G C 0.422 175.328 174.900 0.010 0.000 0.997 42 G CA 0.011 45.168 45.100 0.094 0.000 0.652 42 G HN 1.573 nan 8.290 nan 0.000 0.500 43 A N 0.160 122.831 122.820 -0.247 0.000 2.409 43 A HA 0.686 5.026 4.320 0.032 0.000 0.262 43 A C 0.880 178.438 177.584 -0.042 0.000 1.113 43 A CA 0.836 52.692 52.037 -0.301 0.000 0.790 43 A CB 0.360 18.905 19.000 -0.759 0.000 1.046 43 A HN 0.467 nan 8.150 nan 0.000 0.496 44 Q N 0.863 120.683 119.800 0.033 0.000 2.189 44 Q HA 0.120 4.479 4.340 0.032 0.000 0.223 44 Q C -0.161 175.845 176.000 0.011 0.000 0.828 44 Q CA 0.206 56.025 55.803 0.025 0.000 0.967 44 Q CB 0.614 29.363 28.738 0.018 0.000 1.139 44 Q HN 0.734 nan 8.270 nan 0.000 0.497 45 K N 0.750 121.144 120.400 -0.010 0.000 2.245 45 K HA 0.101 4.440 4.320 0.032 0.000 0.234 45 K C 0.287 176.822 176.600 -0.108 0.000 1.021 45 K CA -0.223 55.962 56.287 -0.170 0.000 0.898 45 K CB 0.800 33.027 32.500 -0.456 0.000 1.163 45 K HN -0.053 nan 8.250 nan 0.000 0.459 46 D N -1.180 119.134 120.400 -0.144 0.000 2.417 46 D HA 0.009 4.668 4.640 0.032 0.000 0.207 46 D C -0.318 175.971 176.300 -0.018 0.000 1.075 46 D CA 0.257 54.255 54.000 -0.004 0.000 0.851 46 D CB 0.433 41.235 40.800 0.003 0.000 0.976 46 D HN 0.251 nan 8.370 nan 0.000 0.505 47 T N 0.182 114.584 114.554 -0.254 0.000 2.848 47 T HA 0.510 4.879 4.350 0.032 0.000 0.285 47 T C -1.290 173.178 174.700 -0.386 0.000 0.995 47 T CA -0.425 61.584 62.100 -0.153 0.000 0.970 47 T CB 1.482 70.297 68.868 -0.089 0.000 0.976 47 T HN -0.071 nan 8.240 nan 0.000 0.441 48 Y N 0.477 120.802 120.300 0.042 0.000 2.609 48 Y HA 0.584 5.150 4.550 0.027 0.000 0.342 48 Y C 0.942 176.883 175.900 0.068 0.000 1.058 48 Y CA -1.148 56.990 58.100 0.062 0.000 1.055 48 Y CB 1.586 40.088 38.460 0.071 0.000 1.292 48 Y HN 0.694 nan 8.280 nan 0.000 0.476 49 T N -1.712 112.992 114.554 0.251 0.000 2.874 49 T HA 0.186 4.556 4.350 0.032 0.000 0.281 49 T C 1.043 175.855 174.700 0.187 0.000 0.994 49 T CA -0.795 61.413 62.100 0.179 0.000 1.015 49 T CB 0.747 69.696 68.868 0.135 0.000 1.028 49 T HN 0.565 nan 8.240 nan 0.000 0.523 50 M N 0.319 120.009 119.600 0.151 0.000 2.202 50 M HA -0.033 4.466 4.480 0.032 0.000 0.262 50 M C 1.954 178.327 176.300 0.122 0.000 1.063 50 M CA 1.596 56.969 55.300 0.122 0.000 1.097 50 M CB -1.343 31.351 32.600 0.157 0.000 1.382 50 M HN 0.638 nan 8.290 nan 0.000 0.413 51 K N 0.534 121.018 120.400 0.139 0.000 2.057 51 K HA -0.136 4.203 4.320 0.032 0.000 0.207 51 K C 1.888 178.585 176.600 0.162 0.000 1.049 51 K CA 1.316 57.682 56.287 0.132 0.000 0.931 51 K CB -0.275 32.285 32.500 0.100 0.000 0.714 51 K HN 0.421 nan 8.250 nan 0.000 0.440 52 E N -0.308 120.016 120.200 0.206 0.000 2.106 52 E HA -0.135 4.234 4.350 0.032 0.000 0.192 52 E C 1.884 178.693 176.600 0.347 0.000 0.984 52 E CA 1.083 57.681 56.400 0.331 0.000 0.806 52 E CB 0.035 30.027 29.700 0.486 0.000 0.750 52 E HN -0.012 nan 8.360 nan 0.000 0.458 53 V N 1.463 121.482 119.914 0.174 0.000 2.307 53 V HA -0.241 3.899 4.120 0.032 0.000 0.245 53 V C 2.238 178.348 176.094 0.027 0.000 1.045 53 V CA 1.218 63.531 62.300 0.022 0.000 1.024 53 V CB -0.349 31.433 31.823 -0.067 0.000 0.651 53 V HN 0.324 nan 8.190 nan 0.000 0.449 54 L N -0.821 120.416 121.223 0.023 0.000 2.046 54 L HA -0.184 4.175 4.340 0.032 0.000 0.208 54 L C 2.409 179.307 176.870 0.046 0.000 1.077 54 L CA 2.272 57.106 54.840 -0.010 0.000 0.747 54 L CB -1.225 40.824 42.059 -0.016 0.000 0.896 54 L HN 0.459 nan 8.230 nan 0.000 0.432 55 F N 0.241 120.167 119.950 -0.041 0.000 2.102 55 F HA -0.282 4.258 4.527 0.021 0.000 0.298 55 F C 2.523 178.246 175.800 -0.129 0.000 1.105 55 F CA 1.535 59.467 58.000 -0.114 0.000 1.239 55 F CB -0.607 38.270 39.000 -0.206 0.000 0.991 55 F HN -0.051 nan 8.300 nan 0.000 0.474 56 Y N -0.045 120.145 120.300 -0.184 0.000 2.224 56 Y HA -0.168 4.394 4.550 0.019 0.000 0.289 56 Y C 2.260 178.025 175.900 -0.224 0.000 1.146 56 Y CA 1.547 59.471 58.100 -0.293 0.000 1.182 56 Y CB -0.947 37.454 38.460 -0.097 0.000 0.983 56 Y HN 0.226 nan 8.280 nan 0.000 0.524 57 L N -0.104 121.106 121.223 -0.022 0.000 2.046 57 L HA -0.049 4.310 4.340 0.032 0.000 0.208 57 L C 2.369 179.242 176.870 0.005 0.000 1.077 57 L CA 2.149 56.967 54.840 -0.037 0.000 0.747 57 L CB -1.239 40.781 42.059 -0.064 0.000 0.896 57 L HN 0.181 nan 8.230 nan 0.000 0.432 58 G N -1.261 107.498 108.800 -0.068 0.000 2.446 58 G HA2 -0.270 3.709 3.960 0.032 0.000 0.217 58 G HA3 -0.270 3.709 3.960 0.032 0.000 0.217 58 G C 1.389 176.223 174.900 -0.111 0.000 1.168 58 G CA 0.642 45.699 45.100 -0.072 0.000 0.771 58 G HN 0.452 nan 8.290 nan 0.000 0.551 59 Q N -0.480 119.153 119.800 -0.279 0.000 2.124 59 Q HA -0.132 4.227 4.340 0.032 0.000 0.202 59 Q C 2.166 178.141 176.000 -0.040 0.000 0.977 59 Q CA 1.225 56.891 55.803 -0.229 0.000 0.850 59 Q CB -0.600 27.897 28.738 -0.401 0.000 0.901 59 Q HN 0.696 nan 8.270 nan 0.000 0.429 60 Y N 1.062 121.301 120.300 -0.102 0.000 2.145 60 Y HA -0.215 4.353 4.550 0.029 0.000 0.286 60 Y C 2.146 178.026 175.900 -0.033 0.000 1.145 60 Y CA 1.497 59.561 58.100 -0.059 0.000 1.148 60 Y CB -0.246 38.171 38.460 -0.070 0.000 0.981 60 Y HN -0.003 nan 8.280 nan 0.000 0.507 61 I N -0.821 119.850 120.570 0.167 0.000 2.179 61 I HA -0.347 3.843 4.170 0.032 0.000 0.242 61 I C 2.507 178.681 176.117 0.095 0.000 1.088 61 I CA 1.165 62.539 61.300 0.123 0.000 1.357 61 I CB -0.398 37.708 38.000 0.176 0.000 1.051 61 I HN 0.323 nan 8.210 nan 0.000 0.409 62 M N 0.573 120.235 119.600 0.104 0.000 2.067 62 M HA -0.172 4.328 4.480 0.032 0.000 0.260 62 M C 2.730 179.063 176.300 0.056 0.000 1.069 62 M CA 2.616 58.016 55.300 0.166 0.000 1.117 62 M CB -1.117 31.529 32.600 0.077 0.000 1.334 62 M HN 0.434 nan 8.290 nan 0.000 0.407 63 T N -1.931 112.601 114.554 -0.036 0.000 2.833 63 T HA -0.133 4.236 4.350 0.032 0.000 0.269 63 T C 1.629 176.245 174.700 -0.141 0.000 1.054 63 T CA 1.086 63.138 62.100 -0.079 0.000 1.135 63 T CB -0.318 68.498 68.868 -0.087 0.000 0.869 63 T HN 0.374 nan 8.240 nan 0.000 0.466 64 K N 0.664 120.932 120.400 -0.220 0.000 2.444 64 K HA 0.220 4.560 4.320 0.032 0.000 0.193 64 K C 0.084 176.560 176.600 -0.206 0.000 1.024 64 K CA -0.284 55.850 56.287 -0.255 0.000 1.077 64 K CB 0.147 32.395 32.500 -0.421 0.000 0.833 64 K HN 0.266 nan 8.250 nan 0.000 0.517 65 R N 0.823 121.199 120.500 -0.207 0.000 3.251 65 R HA -0.181 4.178 4.340 0.032 0.000 0.249 65 R C 0.324 176.399 176.300 -0.376 0.000 0.949 65 R CA 0.282 56.151 56.100 -0.385 0.000 0.645 65 R CB -2.374 27.729 30.300 -0.330 0.000 1.065 65 R HN 0.286 nan 8.270 nan 0.000 0.452 66 L N 0.058 121.144 121.223 -0.228 0.000 2.591 66 L HA 0.034 4.393 4.340 0.032 0.000 0.228 66 L C 0.981 177.814 176.870 -0.061 0.000 1.133 66 L CA 0.163 54.950 54.840 -0.088 0.000 0.880 66 L CB -0.266 41.789 42.059 -0.006 0.000 1.033 66 L HN 0.268 nan 8.230 nan 0.000 0.450 67 Y N -1.736 118.534 120.300 -0.050 0.000 2.335 67 Y HA 0.482 5.049 4.550 0.029 0.000 0.323 67 Y C -0.051 175.829 175.900 -0.035 0.000 1.224 67 Y CA -2.330 55.693 58.100 -0.129 0.000 1.241 67 Y CB 0.114 38.499 38.460 -0.126 0.000 1.235 67 Y HN -0.098 nan 8.280 nan 0.000 0.492 68 D N 1.430 121.884 120.400 0.089 0.000 2.390 68 D HA 0.009 4.668 4.640 0.032 0.000 0.249 68 D C 0.939 177.353 176.300 0.190 0.000 1.144 68 D CA 0.019 54.118 54.000 0.164 0.000 0.880 68 D CB 1.058 41.893 40.800 0.059 0.000 1.182 68 D HN 0.793 nan 8.370 nan 0.000 0.451 69 E N 2.192 122.469 120.200 0.129 0.000 2.150 69 E HA -0.160 4.209 4.350 0.032 0.000 0.193 69 E C 1.508 178.178 176.600 0.118 0.000 0.985 69 E CA 1.253 57.742 56.400 0.147 0.000 0.814 69 E CB 0.242 29.981 29.700 0.064 0.000 0.752 69 E HN 0.207 nan 8.360 nan 0.000 0.466 70 K N -0.474 119.972 120.400 0.077 0.000 2.137 70 K HA 0.149 4.488 4.320 0.032 0.000 0.202 70 K C 0.368 176.994 176.600 0.043 0.000 1.052 70 K CA 0.964 57.283 56.287 0.053 0.000 0.961 70 K CB 0.094 32.618 32.500 0.041 0.000 0.741 70 K HN 0.365 nan 8.250 nan 0.000 0.452 71 Q N 0.608 120.416 119.800 0.013 0.000 2.607 71 Q HA 0.278 4.638 4.340 0.032 0.000 0.247 71 Q C -0.146 175.773 176.000 -0.135 0.000 1.033 71 Q CA -0.124 55.652 55.803 -0.044 0.000 0.769 71 Q CB 1.495 30.160 28.738 -0.122 0.000 1.169 71 Q HN 0.291 nan 8.270 nan 0.000 0.508 72 Q N 0.315 120.101 119.800 -0.022 0.000 2.482 72 Q HA -0.109 4.250 4.340 0.032 0.000 0.209 72 Q C 0.826 176.768 176.000 -0.097 0.000 0.961 72 Q CA 0.797 56.564 55.803 -0.059 0.000 0.945 72 Q CB -0.010 28.635 28.738 -0.156 0.000 1.012 72 Q HN 0.743 nan 8.270 nan 0.000 0.515 73 H N -1.927 117.092 119.070 -0.084 0.000 2.551 73 H HA 0.171 4.747 4.556 0.032 0.000 0.266 73 H C 0.498 175.731 175.328 -0.159 0.000 0.964 73 H CA -0.248 55.744 56.048 -0.094 0.000 1.180 73 H CB 0.300 30.032 29.762 -0.050 0.000 1.408 73 H HN -0.008 nan 8.280 nan 0.000 0.563 74 I N 2.665 122.890 120.570 -0.575 0.000 2.371 74 I HA 0.160 4.349 4.170 0.032 0.000 0.290 74 I C -0.341 175.391 176.117 -0.642 0.000 1.028 74 I CA -0.598 60.335 61.300 -0.611 0.000 1.345 74 I CB 1.543 39.159 38.000 -0.641 0.000 1.407 74 I HN 0.087 nan 8.210 nan 0.000 0.501 75 V N 7.743 127.167 119.914 -0.816 0.000 2.495 75 V HA 0.330 4.469 4.120 0.032 0.000 0.298 75 V C -0.837 174.815 176.094 -0.737 0.000 1.031 75 V CA -0.750 61.086 62.300 -0.773 0.000 0.871 75 V CB 1.738 32.967 31.823 -0.989 0.000 0.988 75 V HN 0.383 nan 8.190 nan 0.000 0.432 76 Y N 3.050 123.252 120.300 -0.163 0.000 2.353 76 Y HA 0.395 4.964 4.550 0.031 0.000 0.340 76 Y C 1.042 176.936 175.900 -0.010 0.000 0.972 76 Y CA -0.951 57.105 58.100 -0.072 0.000 1.157 76 Y CB 1.114 39.534 38.460 -0.068 0.000 1.157 76 Y HN 0.800 nan 8.280 nan 0.000 0.495 77 C N -1.370 118.044 119.300 0.190 0.000 3.243 77 C HA 0.317 4.797 4.460 0.032 0.000 0.286 77 C C 0.823 175.893 174.990 0.133 0.000 1.373 77 C CA -0.622 58.500 59.018 0.173 0.000 1.749 77 C CB -1.596 26.283 27.740 0.231 0.000 2.313 77 C HN 0.782 nan 8.230 nan 0.000 0.644 78 S N 1.646 117.425 115.700 0.131 0.000 2.566 78 S HA 0.176 4.665 4.470 0.032 0.000 0.280 78 S C 0.663 175.297 174.600 0.056 0.000 1.343 78 S CA 0.351 58.603 58.200 0.086 0.000 1.036 78 S CB -0.027 63.217 63.200 0.074 0.000 0.866 78 S HN 0.641 nan 8.310 nan 0.000 0.526 79 N N 0.668 119.392 118.700 0.038 0.000 2.714 79 N HA -0.169 4.590 4.740 0.032 0.000 0.250 79 N C -0.797 174.729 175.510 0.027 0.000 1.117 79 N CA 1.575 54.638 53.050 0.022 0.000 0.719 79 N CB -1.038 37.452 38.487 0.006 0.000 1.081 79 N HN 0.917 nan 8.380 nan 0.000 0.557 80 D N -0.727 119.698 120.400 0.041 0.000 2.661 80 D HA 0.147 4.806 4.640 0.032 0.000 0.228 80 D C 0.967 177.293 176.300 0.044 0.000 1.210 80 D CA -0.444 53.590 54.000 0.057 0.000 0.826 80 D CB 1.723 42.576 40.800 0.088 0.000 1.542 80 D HN -0.112 nan 8.370 nan 0.000 0.447 81 L N 3.251 124.503 121.223 0.048 0.000 2.129 81 L HA -0.149 4.210 4.340 0.032 0.000 0.212 81 L C 2.348 179.158 176.870 -0.099 0.000 1.087 81 L CA 1.823 56.652 54.840 -0.018 0.000 0.757 81 L CB -1.316 40.730 42.059 -0.022 0.000 0.896 81 L HN 0.649 nan 8.230 nan 0.000 0.434 82 L N 0.881 122.042 121.223 -0.104 0.000 2.131 82 L HA 0.057 4.416 4.340 0.032 0.000 0.210 82 L C 2.569 179.322 176.870 -0.195 0.000 1.092 82 L CA 2.281 56.951 54.840 -0.283 0.000 0.759 82 L CB -1.464 40.486 42.059 -0.180 0.000 0.903 82 L HN 0.349 nan 8.230 nan 0.000 0.435 83 G N -1.563 107.226 108.800 -0.018 0.000 2.421 83 G HA2 -0.206 3.774 3.960 0.032 0.000 0.217 83 G HA3 -0.206 3.774 3.960 0.032 0.000 0.217 83 G C 1.221 176.152 174.900 0.051 0.000 1.143 83 G CA 0.666 45.805 45.100 0.065 0.000 0.784 83 G HN 0.391 nan 8.290 nan 0.000 0.541 84 D N 0.010 120.416 120.400 0.008 0.000 2.183 84 D HA -0.029 4.631 4.640 0.032 0.000 0.203 84 D C 2.328 178.633 176.300 0.009 0.000 0.969 84 D CA 0.219 54.225 54.000 0.010 0.000 0.842 84 D CB -0.059 40.738 40.800 -0.006 0.000 0.957 84 D HN 0.191 nan 8.370 nan 0.000 0.484 85 L N -0.286 120.915 121.223 -0.038 0.000 2.056 85 L HA -0.066 4.294 4.340 0.032 0.000 0.207 85 L C 1.754 178.736 176.870 0.187 0.000 1.078 85 L CA 1.415 56.244 54.840 -0.018 0.000 0.749 85 L CB -0.310 41.620 42.059 -0.215 0.000 0.901 85 L HN -0.071 nan 8.230 nan 0.000 0.433 86 F N -0.397 119.508 119.950 -0.075 0.000 2.530 86 F HA 0.336 4.884 4.527 0.035 0.000 0.292 86 F C 2.053 177.822 175.800 -0.052 0.000 1.109 86 F CA 0.408 58.347 58.000 -0.101 0.000 1.450 86 F CB -0.876 38.031 39.000 -0.154 0.000 1.114 86 F HN 0.210 nan 8.300 nan 0.000 0.560 87 G N 0.665 109.564 108.800 0.165 0.000 2.143 87 G HA2 -0.165 3.815 3.960 0.032 0.000 0.249 87 G HA3 -0.165 3.815 3.960 0.032 0.000 0.249 87 G C 0.004 174.964 174.900 0.099 0.000 0.981 87 G CA 0.357 45.516 45.100 0.097 0.000 0.665 87 G HN 0.616 nan 8.290 nan 0.000 0.528 88 V N -3.617 116.386 119.914 0.147 0.000 2.962 88 V HA 0.927 5.067 4.120 0.032 0.000 0.313 88 V C -1.678 174.527 176.094 0.185 0.000 1.099 88 V CA -1.338 61.053 62.300 0.152 0.000 0.971 88 V CB 2.193 34.114 31.823 0.164 0.000 1.028 88 V HN -0.026 nan 8.190 nan 0.000 0.430 89 P HA 0.255 nan 4.420 nan 0.000 0.257 89 P C 0.353 177.776 177.300 0.205 0.000 1.241 89 P CA 0.414 63.613 63.100 0.164 0.000 0.816 89 P CB 0.912 32.686 31.700 0.123 0.000 1.150 90 S N -0.571 115.260 115.700 0.218 0.000 2.565 90 S HA 0.709 5.198 4.470 0.032 0.000 0.269 90 S C -1.756 172.991 174.600 0.245 0.000 1.153 90 S CA -0.669 57.620 58.200 0.148 0.000 0.835 90 S CB 0.658 63.914 63.200 0.093 0.000 1.122 90 S HN 0.060 nan 8.310 nan 0.000 0.462 91 F N -0.107 119.844 119.950 0.001 0.000 2.741 91 F HA 0.809 5.354 4.527 0.030 0.000 0.313 91 F C -0.718 175.076 175.800 -0.010 0.000 1.153 91 F CA -0.902 57.106 58.000 0.015 0.000 0.931 91 F CB 1.196 40.225 39.000 0.048 0.000 1.335 91 F HN 0.463 nan 8.300 nan 0.000 0.460 92 S N 0.519 116.338 115.700 0.199 0.000 2.451 92 S HA 0.488 4.977 4.470 0.032 0.000 0.301 92 S C 0.481 175.253 174.600 0.286 0.000 1.116 92 S CA -0.545 57.743 58.200 0.146 0.000 1.093 92 S CB 1.560 64.904 63.200 0.240 0.000 1.017 92 S HN 0.692 nan 8.310 nan 0.000 0.482 93 V N 6.154 126.190 119.914 0.203 0.000 2.688 93 V HA -0.152 3.987 4.120 0.032 0.000 0.256 93 V C 2.090 178.300 176.094 0.193 0.000 1.084 93 V CA 1.768 64.207 62.300 0.232 0.000 1.103 93 V CB -0.673 31.239 31.823 0.149 0.000 0.688 93 V HN 0.822 nan 8.190 nan 0.000 0.480 94 K N 0.181 120.675 120.400 0.156 0.000 2.439 94 K HA -0.038 4.301 4.320 0.032 0.000 0.197 94 K C 0.694 177.372 176.600 0.129 0.000 1.041 94 K CA 0.477 56.819 56.287 0.093 0.000 0.970 94 K CB -0.040 32.450 32.500 -0.017 0.000 0.773 94 K HN 0.579 nan 8.250 nan 0.000 0.479 95 E N 1.009 121.306 120.200 0.161 0.000 2.110 95 E HA -0.026 4.344 4.350 0.032 0.000 0.300 95 E C 0.384 177.073 176.600 0.149 0.000 1.278 95 E CA -0.132 56.353 56.400 0.141 0.000 1.365 95 E CB 0.131 29.910 29.700 0.130 0.000 1.283 95 E HN 0.299 nan 8.360 nan 0.000 0.490 96 H N 2.276 121.403 119.070 0.094 0.000 2.289 96 H HA -0.175 4.400 4.556 0.032 0.000 0.296 96 H C 2.185 177.618 175.328 0.173 0.000 1.091 96 H CA 2.013 58.150 56.048 0.148 0.000 1.274 96 H CB 0.334 30.174 29.762 0.131 0.000 1.364 96 H HN 0.184 nan 8.280 nan 0.000 0.490 97 R N 0.488 121.131 120.500 0.237 0.000 2.115 97 R HA -0.135 4.224 4.340 0.032 0.000 0.230 97 R C 2.360 178.680 176.300 0.033 0.000 1.111 97 R CA 1.656 57.845 56.100 0.149 0.000 0.976 97 R CB -0.114 30.269 30.300 0.138 0.000 0.870 97 R HN 0.341 nan 8.270 nan 0.000 0.445 98 K N 0.461 120.856 120.400 -0.009 0.000 2.057 98 K HA -0.084 4.256 4.320 0.032 0.000 0.206 98 K C 2.009 178.450 176.600 -0.265 0.000 1.050 98 K CA 1.334 57.558 56.287 -0.104 0.000 0.935 98 K CB -0.058 32.393 32.500 -0.082 0.000 0.715 98 K HN 0.154 nan 8.250 nan 0.000 0.439 99 I N 0.131 120.528 120.570 -0.288 0.000 2.142 99 I HA -0.304 3.886 4.170 0.032 0.000 0.240 99 I C 1.893 177.706 176.117 -0.508 0.000 1.078 99 I CA 1.423 62.411 61.300 -0.519 0.000 1.343 99 I CB -0.347 37.429 38.000 -0.374 0.000 1.046 99 I HN 0.191 nan 8.210 nan 0.000 0.405 100 Y N 0.927 120.998 120.300 -0.381 0.000 2.224 100 Y HA -0.252 4.319 4.550 0.034 0.000 0.289 100 Y C 2.866 178.654 175.900 -0.186 0.000 1.146 100 Y CA 1.879 59.785 58.100 -0.322 0.000 1.182 100 Y CB -0.844 37.474 38.460 -0.237 0.000 0.983 100 Y HN 0.136 nan 8.280 nan 0.000 0.524 101 T N -0.029 114.532 114.554 0.012 0.000 2.746 101 T HA -0.219 4.150 4.350 0.032 0.000 0.267 101 T C 1.940 176.588 174.700 -0.086 0.000 1.039 101 T CA 1.638 63.761 62.100 0.038 0.000 1.142 101 T CB -0.305 68.557 68.868 -0.010 0.000 0.866 101 T HN 0.298 nan 8.240 nan 0.000 0.444 102 M N 0.252 119.659 119.600 -0.323 0.000 2.117 102 M HA 0.008 4.507 4.480 0.032 0.000 0.262 102 M C 2.250 178.369 176.300 -0.302 0.000 1.065 102 M CA 1.584 56.603 55.300 -0.469 0.000 1.114 102 M CB -0.601 31.309 32.600 -1.148 0.000 1.361 102 M HN 0.215 nan 8.290 nan 0.000 0.408 103 I N -0.960 119.401 120.570 -0.349 0.000 2.163 103 I HA -0.321 3.868 4.170 0.032 0.000 0.243 103 I C 2.168 178.199 176.117 -0.143 0.000 1.085 103 I CA 1.755 62.930 61.300 -0.208 0.000 1.347 103 I CB -0.606 37.170 38.000 -0.372 0.000 1.044 103 I HN 0.215 nan 8.210 nan 0.000 0.408 104 Y N 0.565 120.840 120.300 -0.042 0.000 2.256 104 Y HA -0.209 4.361 4.550 0.034 0.000 0.288 104 Y C 2.741 178.634 175.900 -0.011 0.000 1.155 104 Y CA 0.875 58.971 58.100 -0.005 0.000 1.203 104 Y CB -0.256 38.210 38.460 0.010 0.000 0.980 104 Y HN 0.033 nan 8.280 nan 0.000 0.530 105 R N 0.201 120.770 120.500 0.115 0.000 2.152 105 R HA -0.161 4.198 4.340 0.032 0.000 0.232 105 R C 0.574 176.908 176.300 0.056 0.000 1.117 105 R CA 1.543 57.682 56.100 0.064 0.000 0.981 105 R CB -0.305 30.008 30.300 0.023 0.000 0.870 105 R HN 0.426 nan 8.270 nan 0.000 0.451 106 N N -0.518 118.212 118.700 0.050 0.000 2.251 106 N HA 0.190 4.949 4.740 0.032 0.000 0.217 106 N C -0.920 174.609 175.510 0.031 0.000 1.124 106 N CA 0.013 53.083 53.050 0.033 0.000 0.843 106 N CB 0.695 39.197 38.487 0.024 0.000 1.024 106 N HN -0.035 nan 8.380 nan 0.000 0.501 107 L N 0.141 121.404 121.223 0.068 0.000 2.388 107 L HA 0.586 4.946 4.340 0.032 0.000 0.264 107 L C -0.796 176.134 176.870 0.101 0.000 0.998 107 L CA -1.177 53.714 54.840 0.086 0.000 0.817 107 L CB 2.443 44.575 42.059 0.122 0.000 1.338 107 L HN -0.219 nan 8.230 nan 0.000 0.414 108 V N 2.617 122.584 119.914 0.087 0.000 2.398 108 V HA 0.303 4.443 4.120 0.032 0.000 0.286 108 V C 0.043 176.193 176.094 0.093 0.000 1.026 108 V CA -0.705 61.642 62.300 0.078 0.000 0.868 108 V CB 1.911 33.766 31.823 0.054 0.000 0.982 108 V HN 0.390 nan 8.190 nan 0.000 0.443 109 V N 6.067 126.036 119.914 0.091 0.000 2.455 109 V HA 0.148 4.287 4.120 0.032 0.000 0.273 109 V C 0.396 176.527 176.094 0.062 0.000 1.045 109 V CA -0.334 62.022 62.300 0.094 0.000 0.976 109 V CB 1.425 33.295 31.823 0.078 0.000 0.993 109 V HN 0.648 nan 8.190 nan 0.000 0.475 110 V N 6.917 126.870 119.914 0.065 0.000 2.599 110 V HA 0.198 4.337 4.120 0.032 0.000 0.300 110 V C 0.421 176.536 176.094 0.034 0.000 1.034 110 V CA 0.325 62.653 62.300 0.045 0.000 1.115 110 V CB -0.350 31.499 31.823 0.044 0.000 0.934 110 V HN 1.157 nan 8.190 nan 0.000 0.485 111 N N 0.000 118.714 118.700 0.024 0.000 1.763 111 N HA 0.000 4.759 4.740 0.032 0.000 0.220 111 N CA 0.000 53.060 53.050 0.016 0.000 0.885 111 N CB 0.000 38.497 38.487 0.016 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667