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 2okb_1_B DATA FIRST_RESID 11 DATA SEQUENCE MFVKETNRAK SPTRQSPGAA GYDLYSAYDY TIPPGERQLI KTDISMSMPK DATA SEQUENCE FCYGRIAPRS GLSLKGIDIG GGVIDEDYRG NIGVILINNG KCTFNVNTGD DATA SEQUENCE RIAQLIYQRI YYP 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 175.948 176.300 -0.587 0.000 1.140 11 M CA 0.000 54.993 55.300 -0.511 0.000 0.988 11 M CB 0.000 32.141 32.600 -0.766 0.000 1.302 12 F N 1.715 121.635 119.950 -0.050 0.000 2.493 12 F HA 0.647 5.174 4.527 -0.000 0.000 0.329 12 F C -0.462 175.332 175.800 -0.009 0.000 1.126 12 F CA -1.013 56.973 58.000 -0.022 0.000 0.937 12 F CB 1.806 40.790 39.000 -0.027 0.000 1.146 12 F HN -0.251 nan 8.300 nan 0.000 0.442 13 V N 3.495 123.519 119.914 0.184 0.000 2.407 13 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 13 V C -0.242 175.910 176.094 0.097 0.000 1.018 13 V CA -1.390 60.972 62.300 0.103 0.000 0.842 13 V CB 1.658 33.514 31.823 0.054 0.000 0.996 13 V HN 0.578 nan 8.190 nan 0.000 0.426 14 K N 4.014 124.458 120.400 0.072 0.000 2.402 14 K HA 0.151 4.471 4.320 -0.000 0.000 0.285 14 K C 0.727 177.351 176.600 0.042 0.000 1.054 14 K CA -0.145 56.171 56.287 0.049 0.000 1.001 14 K CB 0.852 33.367 32.500 0.025 0.000 0.946 14 K HN 0.552 nan 8.250 nan 0.000 0.473 15 E N 0.993 121.223 120.200 0.049 0.000 2.230 15 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 15 E C 0.823 177.447 176.600 0.040 0.000 0.987 15 E CA 0.872 57.301 56.400 0.048 0.000 0.841 15 E CB 0.392 30.131 29.700 0.066 0.000 0.783 15 E HN 0.762 nan 8.360 nan 0.000 0.481 16 T N -2.316 112.255 114.554 0.028 0.000 2.838 16 T HA 0.332 4.681 4.350 -0.000 0.000 0.292 16 T C 0.539 175.230 174.700 -0.016 0.000 1.113 16 T CA -0.817 61.290 62.100 0.012 0.000 1.008 16 T CB 1.105 69.984 68.868 0.019 0.000 1.259 16 T HN -0.323 nan 8.240 nan 0.000 0.520 17 N N -0.284 118.401 118.700 -0.025 0.000 2.521 17 N HA 0.077 4.817 4.740 -0.000 0.000 0.188 17 N C 1.466 176.933 175.510 -0.071 0.000 1.146 17 N CA 0.184 53.211 53.050 -0.039 0.000 0.893 17 N CB -0.189 38.280 38.487 -0.030 0.000 0.975 17 N HN 0.503 nan 8.380 nan 0.000 0.451 18 R N 0.008 120.444 120.500 -0.106 0.000 2.246 18 R HA 0.237 4.577 4.340 -0.000 0.000 0.199 18 R C 0.618 176.821 176.300 -0.162 0.000 0.984 18 R CA 0.005 55.997 56.100 -0.180 0.000 1.015 18 R CB 0.271 30.364 30.300 -0.345 0.000 0.930 18 R HN 0.020 nan 8.270 nan 0.000 0.475 19 A N 2.059 124.818 122.820 -0.103 0.000 2.371 19 A HA 0.218 4.538 4.320 -0.000 0.000 0.257 19 A C -0.271 177.274 177.584 -0.065 0.000 1.089 19 A CA -0.086 51.915 52.037 -0.060 0.000 0.794 19 A CB 0.441 19.432 19.000 -0.015 0.000 1.029 19 A HN 0.073 nan 8.150 nan 0.000 0.488 20 K N 1.526 121.892 120.400 -0.056 0.000 2.292 20 K HA 0.414 4.734 4.320 -0.000 0.000 0.257 20 K C -0.563 176.003 176.600 -0.057 0.000 0.940 20 K CA -0.363 55.850 56.287 -0.123 0.000 0.811 20 K CB 1.300 33.612 32.500 -0.313 0.000 1.120 20 K HN 0.625 nan 8.250 nan 0.000 0.428 21 S N 5.006 120.666 115.700 -0.066 0.000 2.515 21 S HA 0.104 4.574 4.470 -0.000 0.000 0.285 21 S C -2.386 172.213 174.600 -0.002 0.000 1.265 21 S CA -0.828 57.355 58.200 -0.028 0.000 1.079 21 S CB 0.279 63.487 63.200 0.013 0.000 0.877 21 S HN 0.447 nan 8.310 nan 0.000 0.493 22 P HA 0.128 nan 4.420 nan 0.000 0.265 22 P C -0.369 177.004 177.300 0.122 0.000 1.193 22 P CA -0.123 62.900 63.100 -0.127 0.000 0.765 22 P CB 0.388 31.597 31.700 -0.818 0.000 0.823 23 T N 0.664 115.376 114.554 0.264 0.000 2.893 23 T HA 0.525 4.874 4.350 -0.000 0.000 0.291 23 T C -0.263 174.546 174.700 0.182 0.000 1.028 23 T CA -1.193 61.068 62.100 0.269 0.000 0.995 23 T CB 1.447 70.444 68.868 0.215 0.000 1.051 23 T HN 0.146 nan 8.240 nan 0.000 0.470 24 R N 2.288 122.847 120.500 0.097 0.000 2.196 24 R HA 0.204 4.544 4.340 -0.000 0.000 0.340 24 R C 1.765 178.065 176.300 -0.000 0.000 1.043 24 R CA -0.451 55.609 56.100 -0.067 0.000 0.883 24 R CB 1.138 31.325 30.300 -0.188 0.000 1.078 24 R HN 0.858 nan 8.270 nan 0.000 0.462 25 Q N 0.970 120.769 119.800 -0.001 0.000 2.083 25 Q HA -0.014 4.325 4.340 -0.000 0.000 0.198 25 Q C 0.572 176.574 176.000 0.003 0.000 0.969 25 Q CA 0.873 56.686 55.803 0.017 0.000 0.838 25 Q CB 0.157 28.908 28.738 0.021 0.000 0.900 25 Q HN 0.282 nan 8.270 nan 0.000 0.436 26 S N 0.409 116.100 115.700 -0.016 0.000 2.536 26 S HA 0.367 4.837 4.470 -0.000 0.000 0.298 26 S C -2.257 172.327 174.600 -0.027 0.000 1.083 26 S CA -1.912 56.278 58.200 -0.015 0.000 0.995 26 S CB 1.541 64.732 63.200 -0.015 0.000 1.058 26 S HN -0.081 nan 8.310 nan 0.000 0.488 27 P HA 0.101 nan 4.420 nan 0.000 0.229 27 P C 0.874 178.158 177.300 -0.026 0.000 1.150 27 P CA 0.646 63.735 63.100 -0.019 0.000 0.765 27 P CB -0.050 31.646 31.700 -0.007 0.000 0.783 28 G N -1.149 107.635 108.800 -0.027 0.000 3.126 28 G HA2 0.325 4.285 3.960 -0.000 0.000 0.224 28 G HA3 0.325 4.285 3.960 -0.000 0.000 0.224 28 G C 0.451 175.328 174.900 -0.039 0.000 1.142 28 G CA 0.110 45.193 45.100 -0.027 0.000 0.759 28 G HN 0.373 nan 8.290 nan 0.000 0.550 29 A N 0.357 123.143 122.820 -0.057 0.000 2.511 29 A HA 0.594 4.914 4.320 -0.000 0.000 0.242 29 A C 1.751 179.283 177.584 -0.087 0.000 1.069 29 A CA 0.518 52.510 52.037 -0.076 0.000 0.763 29 A CB 0.662 19.601 19.000 -0.101 0.000 1.001 29 A HN 0.713 nan 8.150 nan 0.000 0.498 30 A N 2.289 125.066 122.820 -0.072 0.000 1.969 30 A HA 0.405 4.725 4.320 -0.000 0.000 0.218 30 A C 1.318 178.859 177.584 -0.071 0.000 1.169 30 A CA 1.991 53.994 52.037 -0.057 0.000 0.635 30 A CB -0.453 18.521 19.000 -0.042 0.000 0.810 30 A HN 1.807 nan 8.150 nan 0.000 0.445 31 G N -2.944 105.786 108.800 -0.117 0.000 2.772 31 G HA2 0.495 4.455 3.960 -0.000 0.000 0.284 31 G HA3 0.495 4.455 3.960 -0.000 0.000 0.284 31 G C -1.552 173.194 174.900 -0.257 0.000 1.217 31 G CA -0.590 44.430 45.100 -0.133 0.000 0.831 31 G HN 0.039 nan 8.290 nan 0.000 0.523 32 Y N 1.384 121.701 120.300 0.028 0.000 2.328 32 Y HA 0.363 4.912 4.550 -0.000 0.000 0.337 32 Y C -0.236 175.605 175.900 -0.098 0.000 0.966 32 Y CA -0.900 57.207 58.100 0.012 0.000 1.136 32 Y CB 1.457 39.964 38.460 0.079 0.000 1.170 32 Y HN 0.228 nan 8.280 nan 0.000 0.470 33 D N 4.129 124.528 120.400 -0.002 0.000 2.493 33 D HA 0.118 4.758 4.640 -0.000 0.000 0.240 33 D C -0.382 175.722 176.300 -0.327 0.000 1.142 33 D CA 0.602 54.480 54.000 -0.203 0.000 0.872 33 D CB 0.885 41.533 40.800 -0.252 0.000 1.173 33 D HN 0.429 nan 8.370 nan 0.000 0.467 34 L N 2.238 123.213 121.223 -0.413 0.000 2.334 34 L HA 0.436 4.775 4.340 -0.000 0.000 0.273 34 L C -0.656 175.924 176.870 -0.484 0.000 1.013 34 L CA -0.965 53.681 54.840 -0.323 0.000 0.816 34 L CB 0.928 42.894 42.059 -0.155 0.000 1.278 34 L HN 0.279 nan 8.230 nan 0.000 0.431 35 Y N 0.028 120.312 120.300 -0.026 0.000 2.462 35 Y HA 0.320 4.870 4.550 -0.000 0.000 0.346 35 Y C 0.400 176.309 175.900 0.015 0.000 0.976 35 Y CA -0.697 57.400 58.100 -0.005 0.000 1.044 35 Y CB 2.191 40.639 38.460 -0.021 0.000 1.230 35 Y HN 0.481 nan 8.280 nan 0.000 0.455 36 S N 1.263 117.076 115.700 0.189 0.000 2.533 36 S HA 0.368 4.838 4.470 -0.000 0.000 0.282 36 S C 0.870 175.538 174.600 0.112 0.000 1.304 36 S CA 0.156 58.467 58.200 0.185 0.000 1.063 36 S CB 0.497 63.837 63.200 0.233 0.000 0.881 36 S HN 0.862 nan 8.310 nan 0.000 0.493 37 A N 4.553 127.408 122.820 0.059 0.000 2.238 37 A HA 0.390 4.710 4.320 -0.000 0.000 0.210 37 A C -0.264 176.959 177.584 -0.601 0.000 1.179 37 A CA 0.248 52.127 52.037 -0.262 0.000 0.827 37 A CB -0.011 18.784 19.000 -0.343 0.000 0.856 37 A HN 0.808 nan 8.150 nan 0.000 0.488 38 Y N -0.947 119.407 120.300 0.090 0.000 2.669 38 Y HA 0.462 5.012 4.550 -0.000 0.000 0.335 38 Y C -0.880 174.899 175.900 -0.201 0.000 1.116 38 Y CA -1.664 56.374 58.100 -0.103 0.000 1.081 38 Y CB 1.071 39.384 38.460 -0.244 0.000 1.297 38 Y HN 0.014 nan 8.280 nan 0.000 0.484 39 D N 0.675 120.951 120.400 -0.206 0.000 2.168 39 D HA 0.379 5.019 4.640 -0.000 0.000 0.246 39 D C -1.320 174.701 176.300 -0.465 0.000 1.050 39 D CA 0.020 53.900 54.000 -0.200 0.000 0.857 39 D CB 1.447 42.185 40.800 -0.103 0.000 1.169 39 D HN 0.383 nan 8.370 nan 0.000 0.453 40 Y N -0.551 119.766 120.300 0.030 0.000 2.562 40 Y HA 0.351 4.901 4.550 -0.000 0.000 0.345 40 Y C -0.007 175.889 175.900 -0.007 0.000 1.045 40 Y CA -0.858 57.257 58.100 0.024 0.000 1.028 40 Y CB 2.391 40.881 38.460 0.049 0.000 1.297 40 Y HN 0.024 nan 8.280 nan 0.000 0.463 41 T N 3.662 118.319 114.554 0.172 0.000 2.963 41 T HA 0.499 4.848 4.350 -0.000 0.000 0.328 41 T C -0.612 174.159 174.700 0.118 0.000 1.048 41 T CA -0.450 61.707 62.100 0.095 0.000 1.033 41 T CB -0.152 68.745 68.868 0.048 0.000 1.010 41 T HN 0.356 nan 8.240 nan 0.000 0.469 42 I N 4.774 125.429 120.570 0.142 0.000 2.337 42 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 42 I C -2.265 173.923 176.117 0.118 0.000 1.046 42 I CA -2.503 58.881 61.300 0.139 0.000 1.324 42 I CB 0.781 38.886 38.000 0.176 0.000 1.409 42 I HN 0.213 nan 8.210 nan 0.000 0.494 43 P HA 0.127 nan 4.420 nan 0.000 0.272 43 P C -2.445 174.889 177.300 0.056 0.000 1.223 43 P CA -1.307 61.830 63.100 0.062 0.000 0.784 43 P CB -0.205 31.522 31.700 0.045 0.000 0.923 44 P HA 0.007 nan 4.420 nan 0.000 0.267 44 P C 0.799 178.111 177.300 0.019 0.000 1.205 44 P CA 0.967 64.087 63.100 0.032 0.000 0.765 44 P CB 0.109 31.827 31.700 0.029 0.000 0.828 45 G N 1.720 110.525 108.800 0.009 0.000 2.157 45 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 45 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 45 G C -0.074 174.828 174.900 0.004 0.000 0.979 45 G CA -0.085 45.017 45.100 0.003 0.000 0.650 45 G HN 0.587 nan 8.290 nan 0.000 0.529 46 E N -0.573 119.633 120.200 0.009 0.000 2.339 46 E HA 0.707 5.057 4.350 -0.000 0.000 0.262 46 E C 0.297 176.899 176.600 0.004 0.000 0.934 46 E CA -1.087 55.319 56.400 0.010 0.000 0.802 46 E CB 1.464 31.177 29.700 0.022 0.000 1.275 46 E HN 0.525 nan 8.360 nan 0.000 0.427 47 R N 0.481 120.980 120.500 -0.002 0.000 2.867 47 R HA 0.633 4.973 4.340 -0.000 0.000 0.268 47 R C -1.175 175.113 176.300 -0.020 0.000 1.014 47 R CA -0.991 55.099 56.100 -0.016 0.000 0.946 47 R CB 1.603 31.887 30.300 -0.027 0.000 1.208 47 R HN 0.321 nan 8.270 nan 0.000 0.477 48 Q N 1.361 121.130 119.800 -0.052 0.000 2.309 48 Q HA 0.318 4.658 4.340 -0.000 0.000 0.273 48 Q C -2.032 173.876 176.000 -0.154 0.000 1.040 48 Q CA -0.827 54.920 55.803 -0.094 0.000 0.834 48 Q CB 2.061 30.722 28.738 -0.128 0.000 1.345 48 Q HN 0.667 nan 8.270 nan 0.000 0.414 49 L N 4.817 125.963 121.223 -0.130 0.000 2.369 49 L HA 0.424 4.764 4.340 -0.000 0.000 0.279 49 L C -1.083 175.640 176.870 -0.245 0.000 1.108 49 L CA 0.168 54.932 54.840 -0.127 0.000 0.852 49 L CB 0.289 42.319 42.059 -0.049 0.000 1.169 49 L HN 0.625 nan 8.230 nan 0.000 0.452 50 I N 5.492 125.903 120.570 -0.265 0.000 2.315 50 I HA 0.270 4.439 4.170 -0.000 0.000 0.291 50 I C 0.356 176.491 176.117 0.030 0.000 1.006 50 I CA -0.487 60.624 61.300 -0.314 0.000 1.265 50 I CB 0.893 38.734 38.000 -0.264 0.000 1.387 50 I HN 0.585 nan 8.210 nan 0.000 0.475 51 K N 3.687 124.240 120.400 0.255 0.000 2.249 51 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 51 K C 1.091 177.866 176.600 0.292 0.000 1.033 51 K CA -0.161 56.306 56.287 0.300 0.000 0.946 51 K CB 1.358 34.103 32.500 0.408 0.000 1.005 51 K HN 0.707 nan 8.250 nan 0.000 0.469 52 T N -1.968 112.699 114.554 0.189 0.000 3.014 52 T HA 0.014 4.364 4.350 -0.000 0.000 0.250 52 T C 0.155 174.917 174.700 0.104 0.000 1.060 52 T CA -0.068 62.109 62.100 0.129 0.000 1.040 52 T CB 0.005 68.925 68.868 0.087 0.000 0.971 52 T HN 0.646 nan 8.240 nan 0.000 0.497 53 D N 0.818 121.308 120.400 0.150 0.000 2.911 53 D HA -0.103 4.537 4.640 -0.000 0.000 0.227 53 D C -0.736 175.622 176.300 0.097 0.000 1.164 53 D CA 0.506 54.582 54.000 0.128 0.000 0.782 53 D CB -1.344 39.503 40.800 0.079 0.000 1.094 53 D HN 0.452 nan 8.370 nan 0.000 0.425 54 I N 0.598 121.234 120.570 0.110 0.000 2.362 54 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 54 I C 0.644 176.861 176.117 0.167 0.000 0.994 54 I CA -0.435 60.938 61.300 0.122 0.000 1.158 54 I CB 1.661 39.712 38.000 0.085 0.000 1.315 54 I HN -0.119 nan 8.210 nan 0.000 0.451 55 S N 8.367 124.157 115.700 0.150 0.000 2.499 55 S HA 0.692 5.162 4.470 -0.000 0.000 0.279 55 S C -0.233 174.462 174.600 0.159 0.000 1.219 55 S CA -0.667 57.609 58.200 0.126 0.000 1.062 55 S CB 0.462 63.696 63.200 0.056 0.000 0.978 55 S HN 0.555 nan 8.310 nan 0.000 0.489 56 M N 3.246 122.938 119.600 0.154 0.000 2.456 56 M HA 0.648 5.127 4.480 -0.000 0.000 0.324 56 M C -0.764 175.538 176.300 0.005 0.000 1.124 56 M CA -0.571 54.806 55.300 0.129 0.000 0.959 56 M CB 2.044 34.818 32.600 0.289 0.000 1.692 56 M HN 0.320 nan 8.290 nan 0.000 0.444 57 S N 3.289 118.933 115.700 -0.094 0.000 2.422 57 S HA 0.506 4.976 4.470 -0.000 0.000 0.308 57 S C -0.498 174.033 174.600 -0.115 0.000 1.097 57 S CA -0.684 57.452 58.200 -0.107 0.000 1.099 57 S CB 1.081 64.200 63.200 -0.135 0.000 0.976 57 S HN 0.796 nan 8.310 nan 0.000 0.471 58 M N 5.601 125.177 119.600 -0.040 0.000 2.217 58 M HA 0.283 4.763 4.480 -0.000 0.000 0.352 58 M C -2.481 173.752 176.300 -0.112 0.000 1.376 58 M CA -1.568 53.727 55.300 -0.009 0.000 1.107 58 M CB -0.140 32.506 32.600 0.077 0.000 1.723 58 M HN 0.244 nan 8.290 nan 0.000 0.461 59 P HA 0.064 nan 4.420 nan 0.000 0.268 59 P C -1.138 176.085 177.300 -0.128 0.000 1.205 59 P CA 0.011 62.998 63.100 -0.188 0.000 0.771 59 P CB 0.243 31.786 31.700 -0.263 0.000 0.858 60 K N 2.370 122.672 120.400 -0.165 0.000 2.484 60 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 60 K C -0.026 176.466 176.600 -0.180 0.000 1.013 60 K CA 0.303 56.383 56.287 -0.346 0.000 1.029 60 K CB -0.430 31.806 32.500 -0.441 0.000 0.902 60 K HN 0.402 nan 8.250 nan 0.000 0.481 61 F N -1.305 118.667 119.950 0.036 0.000 3.034 61 F HA -0.304 4.223 4.527 -0.000 0.000 0.286 61 F C 0.247 176.114 175.800 0.112 0.000 0.804 61 F CA -0.012 58.027 58.000 0.064 0.000 1.161 61 F CB -2.368 36.662 39.000 0.049 0.000 1.317 61 F HN 0.409 nan 8.300 nan 0.000 0.453 62 C N -0.430 118.991 119.300 0.201 0.000 2.595 62 C HA 0.867 5.327 4.460 -0.000 0.000 0.338 62 C C 0.219 175.395 174.990 0.311 0.000 1.219 62 C CA -0.786 58.367 59.018 0.226 0.000 1.811 62 C CB 1.540 29.358 27.740 0.130 0.000 2.313 62 C HN 0.386 nan 8.230 nan 0.000 0.499 63 Y N -0.523 119.894 120.300 0.195 0.000 2.634 63 Y HA 0.836 5.386 4.550 -0.000 0.000 0.340 63 Y C -0.171 175.849 175.900 0.200 0.000 1.058 63 Y CA -1.021 57.185 58.100 0.177 0.000 1.081 63 Y CB 0.897 39.426 38.460 0.115 0.000 1.295 63 Y HN 0.782 nan 8.280 nan 0.000 0.487 64 G N 1.615 110.482 108.800 0.111 0.000 2.448 64 G HA2 0.651 4.610 3.960 -0.000 0.000 0.324 64 G HA3 0.651 4.610 3.960 -0.000 0.000 0.324 64 G C -1.430 173.447 174.900 -0.039 0.000 1.203 64 G CA -1.269 43.740 45.100 -0.152 0.000 0.954 64 G HN 0.485 nan 8.290 nan 0.000 0.480 65 R N 1.496 121.918 120.500 -0.130 0.000 2.437 65 R HA 0.315 4.655 4.340 -0.000 0.000 0.310 65 R C -0.295 175.962 176.300 -0.072 0.000 0.955 65 R CA -1.017 55.065 56.100 -0.029 0.000 0.851 65 R CB 1.743 32.049 30.300 0.010 0.000 1.161 65 R HN 0.369 nan 8.270 nan 0.000 0.446 66 I N 2.499 123.038 120.570 -0.051 0.000 2.533 66 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 66 I C 0.715 176.802 176.117 -0.051 0.000 1.109 66 I CA -0.112 61.152 61.300 -0.060 0.000 1.412 66 I CB 0.280 38.246 38.000 -0.056 0.000 1.396 66 I HN 0.487 nan 8.210 nan 0.000 0.543 67 A N 9.659 132.444 122.820 -0.058 0.000 2.374 67 A HA 0.867 5.187 4.320 -0.000 0.000 0.317 67 A C -2.565 174.983 177.584 -0.059 0.000 1.094 67 A CA -1.457 50.549 52.037 -0.052 0.000 0.765 67 A CB 1.631 20.601 19.000 -0.050 0.000 1.268 67 A HN 0.503 nan 8.150 nan 0.000 0.438 68 P HA 0.240 nan 4.420 nan 0.000 0.275 68 P C -0.767 176.496 177.300 -0.061 0.000 1.227 68 P CA -0.235 62.827 63.100 -0.063 0.000 0.781 68 P CB 0.636 32.298 31.700 -0.062 0.000 0.906 69 R N 1.540 122.001 120.500 -0.065 0.000 2.401 69 R HA 0.143 4.483 4.340 -0.000 0.000 0.299 69 R C 1.526 177.795 176.300 -0.052 0.000 1.064 69 R CA -0.073 55.994 56.100 -0.055 0.000 1.000 69 R CB 0.118 30.389 30.300 -0.049 0.000 0.973 69 R HN 0.502 nan 8.270 nan 0.000 0.438 70 S N 2.235 117.910 115.700 -0.041 0.000 2.370 70 S HA -0.149 4.320 4.470 -0.000 0.000 0.226 70 S C 1.985 176.564 174.600 -0.034 0.000 1.033 70 S CA 1.559 59.737 58.200 -0.037 0.000 1.011 70 S CB -0.148 63.035 63.200 -0.028 0.000 0.852 70 S HN 0.931 nan 8.310 nan 0.000 0.457 71 G N 1.640 110.425 108.800 -0.024 0.000 2.442 71 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 71 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 71 G C 1.308 176.193 174.900 -0.025 0.000 1.141 71 G CA 0.662 45.754 45.100 -0.013 0.000 0.763 71 G HN 0.443 nan 8.290 nan 0.000 0.554 72 L N 0.593 121.787 121.223 -0.047 0.000 2.109 72 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 72 L C 3.140 179.920 176.870 -0.150 0.000 1.086 72 L CA 0.998 55.768 54.840 -0.117 0.000 0.760 72 L CB -0.397 41.574 42.059 -0.146 0.000 0.910 72 L HN 0.163 nan 8.230 nan 0.000 0.437 73 S N 0.363 115.999 115.700 -0.107 0.000 2.382 73 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 73 S C 1.959 176.512 174.600 -0.077 0.000 1.027 73 S CA 1.158 59.300 58.200 -0.095 0.000 0.991 73 S CB -0.266 62.892 63.200 -0.070 0.000 0.823 73 S HN 0.303 nan 8.310 nan 0.000 0.469 74 L N 0.709 121.897 121.223 -0.059 0.000 2.275 74 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 74 L C 1.976 178.820 176.870 -0.043 0.000 1.119 74 L CA 1.023 55.838 54.840 -0.042 0.000 0.790 74 L CB -0.264 41.780 42.059 -0.026 0.000 0.919 74 L HN 0.188 nan 8.230 nan 0.000 0.443 75 K N -0.301 120.061 120.400 -0.064 0.000 2.404 75 K HA 0.169 4.488 4.320 -0.000 0.000 0.194 75 K C 1.105 177.645 176.600 -0.099 0.000 1.023 75 K CA 0.557 56.807 56.287 -0.062 0.000 1.094 75 K CB 0.495 32.964 32.500 -0.052 0.000 0.841 75 K HN 0.341 nan 8.250 nan 0.000 0.523 76 G N 1.458 110.190 108.800 -0.112 0.000 2.159 76 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.227 76 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.227 76 G C -0.049 174.751 174.900 -0.167 0.000 0.986 76 G CA -0.475 44.559 45.100 -0.111 0.000 0.651 76 G HN 0.123 nan 8.290 nan 0.000 0.523 77 I N 2.006 122.427 120.570 -0.249 0.000 2.315 77 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 77 I C -0.318 175.677 176.117 -0.204 0.000 1.006 77 I CA -0.785 60.325 61.300 -0.317 0.000 1.265 77 I CB 0.932 38.561 38.000 -0.617 0.000 1.387 77 I HN -0.010 nan 8.210 nan 0.000 0.475 78 D N 5.703 126.012 120.400 -0.153 0.000 2.467 78 D HA 0.518 5.158 4.640 -0.000 0.000 0.245 78 D C -0.136 176.108 176.300 -0.095 0.000 1.038 78 D CA -0.395 53.542 54.000 -0.106 0.000 1.038 78 D CB 2.625 43.378 40.800 -0.079 0.000 1.278 78 D HN 0.109 nan 8.370 nan 0.000 0.564 79 I N 0.861 121.387 120.570 -0.073 0.000 2.377 79 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 79 I C 0.870 176.956 176.117 -0.052 0.000 0.987 79 I CA -0.441 60.821 61.300 -0.064 0.000 1.185 79 I CB 0.897 38.863 38.000 -0.057 0.000 1.341 79 I HN 0.240 nan 8.210 nan 0.000 0.455 80 G N 3.073 111.842 108.800 -0.051 0.000 2.412 80 G HA2 0.545 4.505 3.960 -0.000 0.000 0.318 80 G HA3 0.545 4.505 3.960 -0.000 0.000 0.318 80 G C 0.508 175.383 174.900 -0.041 0.000 1.146 80 G CA 0.183 45.258 45.100 -0.042 0.000 0.882 80 G HN 0.965 nan 8.290 nan 0.000 0.501 81 G N 0.724 109.503 108.800 -0.034 0.000 2.672 81 G HA2 0.215 4.175 3.960 -0.000 0.000 0.324 81 G HA3 0.215 4.175 3.960 -0.000 0.000 0.324 81 G C 1.408 176.288 174.900 -0.033 0.000 1.286 81 G CA 1.733 46.812 45.100 -0.034 0.000 1.004 81 G HN 2.640 nan 8.290 nan 0.000 0.548 82 G N -3.160 105.614 108.800 -0.043 0.000 2.141 82 G HA2 0.077 4.037 3.960 -0.000 0.000 0.242 82 G HA3 0.077 4.037 3.960 -0.000 0.000 0.242 82 G C 0.330 175.221 174.900 -0.016 0.000 0.982 82 G CA 0.814 45.889 45.100 -0.042 0.000 0.662 82 G HN 1.852 nan 8.290 nan 0.000 0.527 83 V N 1.950 121.860 119.914 -0.007 0.000 2.372 83 V HA 0.439 4.559 4.120 -0.000 0.000 0.261 83 V C 0.785 176.881 176.094 0.003 0.000 1.055 83 V CA -0.031 62.291 62.300 0.038 0.000 0.930 83 V CB 0.959 32.789 31.823 0.011 0.000 1.031 83 V HN 0.323 nan 8.190 nan 0.000 0.479 84 I N 6.426 127.028 120.570 0.053 0.000 2.347 84 I HA 0.410 4.580 4.170 -0.000 0.000 0.283 84 I C -0.125 176.077 176.117 0.141 0.000 1.058 84 I CA -0.239 61.056 61.300 -0.007 0.000 1.202 84 I CB 0.799 38.767 38.000 -0.054 0.000 1.386 84 I HN 0.716 nan 8.210 nan 0.000 0.475 85 D N 3.958 124.421 120.400 0.104 0.000 2.898 85 D HA 0.276 4.916 4.640 -0.000 0.000 0.266 85 D C 0.084 176.466 176.300 0.138 0.000 1.173 85 D CA -0.612 53.476 54.000 0.146 0.000 1.078 85 D CB 0.538 41.367 40.800 0.050 0.000 1.326 85 D HN 0.411 nan 8.370 nan 0.000 0.622 86 E N -0.847 119.409 120.200 0.094 0.000 3.070 86 E HA -0.176 4.174 4.350 -0.000 0.000 0.285 86 E C -0.936 175.714 176.600 0.083 0.000 0.972 86 E CA 0.786 57.232 56.400 0.076 0.000 0.915 86 E CB -1.395 28.352 29.700 0.078 0.000 1.466 86 E HN 0.524 nan 8.360 nan 0.000 0.432 87 D N -1.426 119.029 120.400 0.092 0.000 2.705 87 D HA -0.244 4.395 4.640 -0.000 0.000 0.240 87 D C -0.284 176.069 176.300 0.089 0.000 1.137 87 D CA 1.231 55.268 54.000 0.062 0.000 0.677 87 D CB -1.595 39.197 40.800 -0.013 0.000 1.049 87 D HN 0.483 nan 8.370 nan 0.000 0.427 88 Y N 1.102 121.422 120.300 0.034 0.000 2.610 88 Y HA 0.131 4.681 4.550 -0.000 0.000 0.332 88 Y C 0.539 176.458 175.900 0.032 0.000 1.201 88 Y CA 0.268 58.389 58.100 0.036 0.000 1.465 88 Y CB 0.580 39.073 38.460 0.055 0.000 1.283 88 Y HN -0.062 nan 8.280 nan 0.000 0.563 89 R N 4.968 125.050 120.500 -0.696 0.000 2.451 89 R HA 0.663 5.003 4.340 -0.000 0.000 0.307 89 R C -0.439 175.340 176.300 -0.869 0.000 0.965 89 R CA -0.269 55.490 56.100 -0.568 0.000 0.865 89 R CB 1.137 31.272 30.300 -0.276 0.000 1.174 89 R HN 1.020 nan 8.270 nan 0.000 0.455 90 G N 1.428 109.853 108.800 -0.626 0.000 2.359 90 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.293 90 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.293 90 G C -1.438 173.524 174.900 0.103 0.000 1.300 90 G CA -1.112 43.810 45.100 -0.296 0.000 0.888 90 G HN 0.543 nan 8.290 nan 0.000 0.541 91 N N -0.330 118.484 118.700 0.190 0.000 2.454 91 N HA 0.205 4.945 4.740 -0.000 0.000 0.260 91 N C 0.346 176.032 175.510 0.294 0.000 1.218 91 N CA -0.301 52.883 53.050 0.222 0.000 0.904 91 N CB 0.243 38.835 38.487 0.175 0.000 1.065 91 N HN 0.371 nan 8.380 nan 0.000 0.462 92 I N 2.518 123.227 120.570 0.232 0.000 2.452 92 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 92 I C 1.163 177.340 176.117 0.100 0.000 1.079 92 I CA -0.220 61.175 61.300 0.158 0.000 1.387 92 I CB 0.820 38.897 38.000 0.129 0.000 1.404 92 I HN 0.479 nan 8.210 nan 0.000 0.522 93 G N 5.380 114.209 108.800 0.048 0.000 2.420 93 G HA2 0.630 4.590 3.960 -0.000 0.000 0.331 93 G HA3 0.630 4.590 3.960 -0.000 0.000 0.331 93 G C -1.088 173.801 174.900 -0.018 0.000 1.168 93 G CA -0.391 44.724 45.100 0.025 0.000 0.936 93 G HN 0.345 nan 8.290 nan 0.000 0.479 94 V N 2.737 122.633 119.914 -0.030 0.000 2.444 94 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 94 V C -0.010 176.041 176.094 -0.072 0.000 1.022 94 V CA -0.579 61.691 62.300 -0.051 0.000 0.850 94 V CB 1.520 33.314 31.823 -0.048 0.000 0.992 94 V HN 0.644 nan 8.190 nan 0.000 0.426 95 I N 6.131 126.661 120.570 -0.068 0.000 2.347 95 I HA 0.238 4.408 4.170 -0.000 0.000 0.294 95 I C -0.207 175.866 176.117 -0.073 0.000 1.090 95 I CA 0.114 61.371 61.300 -0.072 0.000 1.314 95 I CB 0.401 38.367 38.000 -0.057 0.000 1.423 95 I HN 0.351 nan 8.210 nan 0.000 0.503 96 L N 7.868 129.042 121.223 -0.081 0.000 2.275 96 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 96 L C -0.193 176.636 176.870 -0.067 0.000 1.046 96 L CA -0.484 54.312 54.840 -0.074 0.000 0.805 96 L CB 1.161 43.196 42.059 -0.041 0.000 1.193 96 L HN 0.495 nan 8.230 nan 0.000 0.426 97 I N 3.297 123.818 120.570 -0.082 0.000 2.339 97 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 97 I C 0.039 176.100 176.117 -0.093 0.000 0.994 97 I CA -0.471 60.788 61.300 -0.069 0.000 1.191 97 I CB 1.411 39.374 38.000 -0.061 0.000 1.343 97 I HN 0.482 nan 8.210 nan 0.000 0.458 98 N N 5.888 124.553 118.700 -0.058 0.000 2.521 98 N HA 0.149 4.889 4.740 -0.000 0.000 0.236 98 N C -0.100 175.384 175.510 -0.045 0.000 1.067 98 N CA -0.020 52.994 53.050 -0.061 0.000 0.939 98 N CB 0.254 38.751 38.487 0.017 0.000 1.201 98 N HN 0.421 nan 8.380 nan 0.000 0.511 99 N N 1.416 120.076 118.700 -0.067 0.000 2.279 99 N HA 0.141 4.881 4.740 -0.000 0.000 0.226 99 N C 0.528 176.014 175.510 -0.040 0.000 1.126 99 N CA -0.113 52.910 53.050 -0.046 0.000 0.846 99 N CB 0.681 39.139 38.487 -0.049 0.000 1.050 99 N HN 0.519 nan 8.380 nan 0.000 0.502 100 G N 0.174 108.950 108.800 -0.039 0.000 2.543 100 G HA2 0.152 4.112 3.960 -0.000 0.000 0.290 100 G HA3 0.152 4.112 3.960 -0.000 0.000 0.290 100 G C 0.920 175.822 174.900 0.003 0.000 1.310 100 G CA -0.219 44.870 45.100 -0.019 0.000 1.025 100 G HN -0.042 nan 8.290 nan 0.000 0.502 101 K N -1.138 119.270 120.400 0.012 0.000 2.356 101 K HA 0.104 4.424 4.320 -0.000 0.000 0.195 101 K C 0.958 177.575 176.600 0.028 0.000 1.037 101 K CA 0.198 56.495 56.287 0.017 0.000 1.014 101 K CB -0.250 32.258 32.500 0.013 0.000 0.815 101 K HN 0.565 nan 8.250 nan 0.000 0.507 102 C N 0.412 119.737 119.300 0.043 0.000 2.630 102 C HA 0.619 5.078 4.460 -0.000 0.000 0.346 102 C C 0.775 175.815 174.990 0.083 0.000 1.245 102 C CA -1.043 58.008 59.018 0.055 0.000 1.804 102 C CB 0.833 28.606 27.740 0.055 0.000 2.279 102 C HN 0.416 nan 8.230 nan 0.000 0.498 103 T N -0.543 114.060 114.554 0.081 0.000 2.937 103 T HA 0.325 4.675 4.350 -0.000 0.000 0.316 103 T C -0.835 173.968 174.700 0.172 0.000 1.079 103 T CA 0.140 62.303 62.100 0.104 0.000 1.131 103 T CB 0.133 69.040 68.868 0.066 0.000 1.000 103 T HN 0.847 nan 8.240 nan 0.000 0.549 104 F N 2.795 122.759 119.950 0.023 0.000 2.426 104 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 104 F C -0.478 175.348 175.800 0.043 0.000 1.124 104 F CA -1.536 56.479 58.000 0.025 0.000 1.008 104 F CB 1.036 40.044 39.000 0.015 0.000 1.139 104 F HN 0.505 nan 8.300 nan 0.000 0.452 105 N N 5.020 123.368 118.700 -0.587 0.000 2.444 105 N HA 0.340 5.080 4.740 -0.000 0.000 0.271 105 N C -1.137 173.991 175.510 -0.637 0.000 1.069 105 N CA -0.250 52.536 53.050 -0.440 0.000 0.965 105 N CB 1.884 40.213 38.487 -0.264 0.000 1.092 105 N HN 0.305 nan 8.380 nan 0.000 0.476 106 V N 3.055 122.824 119.914 -0.242 0.000 2.357 106 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 106 V C -0.045 176.069 176.094 0.033 0.000 1.018 106 V CA -0.947 61.312 62.300 -0.068 0.000 0.841 106 V CB 0.943 32.870 31.823 0.173 0.000 0.991 106 V HN 0.518 nan 8.190 nan 0.000 0.437 107 N N 2.034 120.732 118.700 -0.003 0.000 2.466 107 N HA 0.361 5.101 4.740 -0.000 0.000 0.294 107 N C 0.120 175.657 175.510 0.046 0.000 1.129 107 N CA -0.424 52.632 53.050 0.010 0.000 0.931 107 N CB 1.626 40.102 38.487 -0.019 0.000 1.193 107 N HN 0.576 nan 8.380 nan 0.000 0.500 108 T N 0.676 115.241 114.554 0.018 0.000 2.866 108 T HA 0.262 4.611 4.350 -0.000 0.000 0.293 108 T C 1.343 176.048 174.700 0.007 0.000 1.005 108 T CA 1.185 63.285 62.100 -0.002 0.000 1.162 108 T CB 0.085 68.914 68.868 -0.065 0.000 0.968 108 T HN 0.761 nan 8.240 nan 0.000 0.530 109 G N 3.312 112.135 108.800 0.037 0.000 2.213 109 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.236 109 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.236 109 G C -0.140 174.864 174.900 0.174 0.000 0.991 109 G CA -0.335 44.791 45.100 0.044 0.000 0.629 109 G HN 0.680 nan 8.290 nan 0.000 0.517 110 D N 0.654 121.149 120.400 0.158 0.000 2.424 110 D HA 0.372 5.011 4.640 -0.000 0.000 0.244 110 D C 0.901 177.325 176.300 0.206 0.000 1.134 110 D CA -0.033 54.066 54.000 0.165 0.000 0.881 110 D CB 0.673 41.532 40.800 0.098 0.000 1.191 110 D HN 0.472 nan 8.370 nan 0.000 0.445 111 R N 2.451 123.034 120.500 0.138 0.000 2.316 111 R HA 0.198 4.538 4.340 -0.000 0.000 0.314 111 R C 1.031 177.291 176.300 -0.067 0.000 1.069 111 R CA -0.045 55.971 56.100 -0.141 0.000 0.959 111 R CB 0.146 30.345 30.300 -0.168 0.000 0.987 111 R HN 0.599 nan 8.270 nan 0.000 0.446 112 I N 0.594 121.097 120.570 -0.112 0.000 4.312 112 I HA 0.516 4.685 4.170 -0.000 0.000 0.324 112 I C 0.193 176.272 176.117 -0.063 0.000 1.298 112 I CA -0.248 61.038 61.300 -0.024 0.000 1.231 112 I CB 0.766 38.775 38.000 0.016 0.000 1.152 112 I HN 0.527 nan 8.210 nan 0.000 0.421 113 A N 0.799 123.547 122.820 -0.121 0.000 2.483 113 A HA 0.595 4.915 4.320 -0.000 0.000 0.294 113 A C -1.734 175.770 177.584 -0.134 0.000 1.077 113 A CA -0.501 51.471 52.037 -0.107 0.000 0.633 113 A CB 1.058 20.007 19.000 -0.085 0.000 1.318 113 A HN 0.266 nan 8.150 nan 0.000 0.455 114 Q N -0.174 119.566 119.800 -0.101 0.000 2.365 114 Q HA 0.659 4.999 4.340 -0.000 0.000 0.269 114 Q C -1.909 174.047 176.000 -0.074 0.000 1.061 114 Q CA -0.809 54.941 55.803 -0.088 0.000 0.816 114 Q CB 1.889 30.581 28.738 -0.077 0.000 1.325 114 Q HN 0.984 nan 8.270 nan 0.000 0.446 115 L N 5.147 126.340 121.223 -0.050 0.000 2.265 115 L HA 0.542 4.881 4.340 -0.000 0.000 0.289 115 L C -1.549 175.251 176.870 -0.117 0.000 1.033 115 L CA -0.037 54.745 54.840 -0.097 0.000 0.814 115 L CB 0.998 43.001 42.059 -0.093 0.000 1.203 115 L HN 0.622 nan 8.230 nan 0.000 0.423 116 I N 5.797 126.258 120.570 -0.181 0.000 2.362 116 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 116 I C -0.893 175.080 176.117 -0.240 0.000 0.994 116 I CA -0.629 60.588 61.300 -0.139 0.000 1.158 116 I CB 0.952 38.900 38.000 -0.086 0.000 1.315 116 I HN 0.492 nan 8.210 nan 0.000 0.451 117 Y N 4.917 125.228 120.300 0.017 0.000 2.299 117 Y HA 0.452 5.002 4.550 -0.000 0.000 0.326 117 Y C 0.073 175.887 175.900 -0.143 0.000 1.164 117 Y CA -0.301 57.762 58.100 -0.062 0.000 1.234 117 Y CB 1.080 39.566 38.460 0.043 0.000 1.219 117 Y HN 0.490 nan 8.280 nan 0.000 0.497 118 Q N 1.571 121.284 119.800 -0.146 0.000 2.421 118 Q HA 0.504 4.844 4.340 -0.000 0.000 0.280 118 Q C -1.088 174.890 176.000 -0.037 0.000 1.085 118 Q CA -1.235 54.485 55.803 -0.138 0.000 0.807 118 Q CB 2.176 30.759 28.738 -0.259 0.000 1.405 118 Q HN 0.585 nan 8.270 nan 0.000 0.419 119 R N 0.831 121.395 120.500 0.107 0.000 2.539 119 R HA 0.436 4.775 4.340 -0.000 0.000 0.275 119 R C -0.405 176.097 176.300 0.337 0.000 1.077 119 R CA -0.488 55.738 56.100 0.210 0.000 1.097 119 R CB 0.172 30.584 30.300 0.187 0.000 1.018 119 R HN 0.476 nan 8.270 nan 0.000 0.483 120 I N 2.306 123.109 120.570 0.388 0.000 2.556 120 I HA -0.042 4.128 4.170 -0.000 0.000 0.284 120 I C -0.294 176.016 176.117 0.321 0.000 1.114 120 I CA -0.004 61.526 61.300 0.383 0.000 1.418 120 I CB 0.175 38.360 38.000 0.308 0.000 1.394 120 I HN 0.531 nan 8.210 nan 0.000 0.552 121 Y N 7.773 128.186 120.300 0.189 0.000 2.369 121 Y HA 0.267 4.817 4.550 -0.000 0.000 0.337 121 Y C -0.907 175.095 175.900 0.170 0.000 0.961 121 Y CA -0.725 57.460 58.100 0.142 0.000 1.186 121 Y CB 0.623 39.142 38.460 0.100 0.000 1.139 121 Y HN 0.444 nan 8.280 nan 0.000 0.494 122 Y N 9.527 129.650 120.300 -0.295 0.000 2.504 122 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 122 Y C -2.069 173.593 175.900 -0.397 0.000 0.974 122 Y CA -3.199 54.770 58.100 -0.218 0.000 1.232 122 Y CB 0.111 38.500 38.460 -0.120 0.000 1.108 122 Y HN 0.574 nan 8.280 nan 0.000 0.509 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 62.843 63.100 -0.428 0.000 0.800 123 P CB 0.000 31.695 31.700 -0.009 0.000 0.726