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 2gy9_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.297 176.300 -0.004 0.000 0.893 5 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 5 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 6 I N 1.482 122.049 120.570 -0.005 0.000 2.362 6 I HA 0.401 4.571 4.170 0.000 0.000 0.289 6 I C 0.153 176.266 176.117 -0.007 0.000 0.994 6 I CA -0.786 60.511 61.300 -0.006 0.000 1.158 6 I CB 1.793 39.790 38.000 -0.006 0.000 1.315 6 I HN 0.153 nan 8.210 nan 0.000 0.451 7 R N 6.398 126.894 120.500 -0.007 0.000 2.312 7 R HA 0.625 4.965 4.340 0.000 0.000 0.311 7 R C -1.365 174.929 176.300 -0.010 0.000 1.004 7 R CA -0.556 55.539 56.100 -0.008 0.000 0.902 7 R CB 0.937 31.232 30.300 -0.008 0.000 1.073 7 R HN 0.506 nan 8.270 nan 0.000 0.457 8 I N 4.634 125.196 120.570 -0.012 0.000 2.437 8 I HA 0.303 4.473 4.170 0.000 0.000 0.279 8 I C 0.011 176.117 176.117 -0.018 0.000 1.028 8 I CA -0.270 61.021 61.300 -0.015 0.000 1.142 8 I CB 1.379 39.370 38.000 -0.015 0.000 1.266 8 I HN 0.454 nan 8.210 nan 0.000 0.461 9 R N 6.835 127.323 120.500 -0.019 0.000 2.216 9 R HA 0.550 4.890 4.340 0.000 0.000 0.332 9 R C -1.275 175.007 176.300 -0.029 0.000 1.056 9 R CA -0.376 55.711 56.100 -0.022 0.000 0.901 9 R CB 0.518 30.805 30.300 -0.020 0.000 1.039 9 R HN 0.595 nan 8.270 nan 0.000 0.456 10 L N 6.615 127.818 121.223 -0.033 0.000 2.280 10 L HA 0.397 4.737 4.340 0.000 0.000 0.287 10 L C -0.210 176.630 176.870 -0.049 0.000 1.023 10 L CA -0.616 54.199 54.840 -0.042 0.000 0.819 10 L CB 1.330 43.364 42.059 -0.041 0.000 1.212 10 L HN 0.637 nan 8.230 nan 0.000 0.420 11 K N 2.947 123.305 120.400 -0.070 0.000 2.267 11 K HA 1.013 5.333 4.320 0.000 0.000 0.246 11 K C -1.026 175.480 176.600 -0.156 0.000 0.954 11 K CA -0.756 55.473 56.287 -0.097 0.000 0.824 11 K CB 2.932 35.364 32.500 -0.114 0.000 1.167 11 K HN 0.545 nan 8.250 nan 0.000 0.431 12 A N 0.960 123.661 122.820 -0.198 0.000 2.515 12 A HA 0.471 4.791 4.320 0.000 0.000 0.292 12 A C -0.915 176.500 177.584 -0.281 0.000 1.065 12 A CA -0.871 50.991 52.037 -0.292 0.000 0.641 12 A CB 0.019 18.958 19.000 -0.102 0.000 1.306 12 A HN 0.562 nan 8.150 nan 0.000 0.441 13 F N 0.310 120.284 119.950 0.040 0.000 2.262 13 F HA 0.155 4.682 4.527 0.000 0.000 0.292 13 F C 1.189 177.052 175.800 0.105 0.000 1.081 13 F CA 0.957 58.974 58.000 0.028 0.000 1.355 13 F CB 0.216 39.227 39.000 0.018 0.000 1.069 13 F HN 0.565 nan 8.300 nan 0.000 0.506 14 D N -0.043 120.537 120.400 0.299 0.000 2.312 14 D HA -0.061 4.579 4.640 0.000 0.000 0.252 14 D C 1.198 177.669 176.300 0.284 0.000 1.150 14 D CA 0.199 54.355 54.000 0.261 0.000 0.870 14 D CB 0.575 41.481 40.800 0.177 0.000 1.153 14 D HN 0.200 nan 8.370 nan 0.000 0.457 15 H N 5.504 124.706 119.070 0.220 0.000 2.423 15 H HA -0.051 4.505 4.556 0.000 0.000 0.297 15 H C 1.194 176.511 175.328 -0.018 0.000 1.075 15 H CA 1.144 57.208 56.048 0.027 0.000 1.342 15 H CB 0.630 30.310 29.762 -0.136 0.000 1.395 15 H HN 0.336 nan 8.280 nan 0.000 0.530 16 R N 0.733 121.358 120.500 0.209 0.000 2.057 16 R HA -0.075 4.265 4.340 0.000 0.000 0.229 16 R C 2.678 179.001 176.300 0.038 0.000 1.136 16 R CA 1.048 57.226 56.100 0.131 0.000 0.952 16 R CB -1.068 29.305 30.300 0.121 0.000 0.848 16 R HN 0.386 nan 8.270 nan 0.000 0.430 17 L N -0.540 120.711 121.223 0.047 0.000 2.351 17 L HA -0.061 4.279 4.340 0.000 0.000 0.220 17 L C 1.967 178.832 176.870 -0.008 0.000 1.127 17 L CA 1.499 56.354 54.840 0.025 0.000 0.786 17 L CB -0.891 41.192 42.059 0.041 0.000 0.914 17 L HN 0.027 nan 8.230 nan 0.000 0.443 18 I N 0.010 120.556 120.570 -0.040 0.000 2.339 18 I HA -0.133 4.037 4.170 0.000 0.000 0.245 18 I C 2.082 178.140 176.117 -0.097 0.000 1.096 18 I CA 0.992 62.244 61.300 -0.079 0.000 1.408 18 I CB -0.497 37.427 38.000 -0.126 0.000 1.092 18 I HN 0.237 nan 8.210 nan 0.000 0.423 19 D N 0.909 121.230 120.400 -0.131 0.000 2.182 19 D HA -0.202 4.438 4.640 0.000 0.000 0.201 19 D C 2.144 178.417 176.300 -0.045 0.000 0.986 19 D CA 1.294 55.235 54.000 -0.098 0.000 0.847 19 D CB -0.195 40.558 40.800 -0.078 0.000 0.942 19 D HN 0.512 nan 8.370 nan 0.000 0.467 20 Q N 0.666 120.450 119.800 -0.028 0.000 1.990 20 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 20 Q C 2.382 178.372 176.000 -0.016 0.000 0.980 20 Q CA 1.328 57.123 55.803 -0.013 0.000 0.832 20 Q CB -0.153 28.584 28.738 -0.001 0.000 0.897 20 Q HN 0.199 nan 8.270 nan 0.000 0.427 21 A N 0.836 123.644 122.820 -0.020 0.000 1.858 21 A HA -0.186 4.135 4.320 0.000 0.000 0.216 21 A C 2.328 179.898 177.584 -0.024 0.000 1.190 21 A CA 1.996 54.021 52.037 -0.019 0.000 0.617 21 A CB -1.165 17.823 19.000 -0.020 0.000 0.827 21 A HN 0.350 nan 8.150 nan 0.000 0.443 22 T N 0.570 115.103 114.554 -0.035 0.000 2.699 22 T HA -0.134 4.216 4.350 0.000 0.000 0.268 22 T C 2.175 176.859 174.700 -0.028 0.000 1.036 22 T CA 1.908 63.987 62.100 -0.036 0.000 1.147 22 T CB -0.551 68.287 68.868 -0.051 0.000 0.862 22 T HN 0.627 nan 8.240 nan 0.000 0.446 23 A N 1.484 124.288 122.820 -0.027 0.000 1.902 23 A HA -0.149 4.171 4.320 0.000 0.000 0.217 23 A C 2.340 179.915 177.584 -0.014 0.000 1.181 23 A CA 1.703 53.729 52.037 -0.019 0.000 0.623 23 A CB -0.531 18.459 19.000 -0.016 0.000 0.818 23 A HN 0.428 nan 8.150 nan 0.000 0.443 24 E N 0.417 120.610 120.200 -0.013 0.000 2.051 24 E HA -0.174 4.176 4.350 0.000 0.000 0.192 24 E C 1.920 178.514 176.600 -0.010 0.000 0.991 24 E CA 1.300 57.694 56.400 -0.010 0.000 0.799 24 E CB -0.292 29.403 29.700 -0.008 0.000 0.748 24 E HN 0.478 nan 8.360 nan 0.000 0.449 25 I N 1.061 121.623 120.570 -0.013 0.000 2.335 25 I HA -0.233 3.937 4.170 0.000 0.000 0.251 25 I C 2.556 178.666 176.117 -0.011 0.000 1.129 25 I CA 0.697 61.989 61.300 -0.012 0.000 1.402 25 I CB -1.277 36.714 38.000 -0.015 0.000 1.069 25 I HN 0.001 nan 8.210 nan 0.000 0.424 26 V N 0.786 120.693 119.914 -0.012 0.000 2.256 26 V HA -0.192 3.928 4.120 0.000 0.000 0.240 26 V C 2.376 178.465 176.094 -0.008 0.000 1.036 26 V CA 1.385 63.679 62.300 -0.010 0.000 1.008 26 V CB -0.777 31.039 31.823 -0.012 0.000 0.648 26 V HN 0.326 nan 8.190 nan 0.000 0.453 27 E N 0.084 120.279 120.200 -0.007 0.000 2.108 27 E HA -0.329 4.021 4.350 0.000 0.000 0.203 27 E C 2.245 178.842 176.600 -0.005 0.000 1.022 27 E CA 2.087 58.483 56.400 -0.006 0.000 0.823 27 E CB -0.419 29.278 29.700 -0.005 0.000 0.744 27 E HN 0.594 nan 8.360 nan 0.000 0.456 28 T N -0.394 114.157 114.554 -0.005 0.000 2.821 28 T HA -0.060 4.290 4.350 0.000 0.000 0.267 28 T C 1.715 176.412 174.700 -0.005 0.000 1.046 28 T CA 1.273 63.370 62.100 -0.005 0.000 1.139 28 T CB -0.080 68.785 68.868 -0.005 0.000 0.871 28 T HN 0.247 nan 8.240 nan 0.000 0.454 29 A N 0.595 123.411 122.820 -0.005 0.000 2.178 29 A HA 0.188 4.508 4.320 0.000 0.000 0.211 29 A C 2.242 179.823 177.584 -0.005 0.000 1.157 29 A CA 0.395 52.429 52.037 -0.005 0.000 0.780 29 A CB -0.177 18.819 19.000 -0.006 0.000 0.828 29 A HN 0.305 nan 8.150 nan 0.000 0.476 30 K N 0.587 120.984 120.400 -0.005 0.000 2.147 30 K HA -0.085 4.235 4.320 0.000 0.000 0.205 30 K C 1.858 178.456 176.600 -0.003 0.000 1.049 30 K CA 1.081 57.365 56.287 -0.004 0.000 0.936 30 K CB -0.195 32.302 32.500 -0.004 0.000 0.722 30 K HN 0.573 nan 8.250 nan 0.000 0.446 31 R N -0.160 120.338 120.500 -0.003 0.000 2.036 31 R HA -0.027 4.313 4.340 0.000 0.000 0.216 31 R C 2.491 178.790 176.300 -0.002 0.000 1.241 31 R CA 1.455 57.554 56.100 -0.003 0.000 0.964 31 R CB -1.211 29.088 30.300 -0.002 0.000 0.828 31 R HN 0.107 nan 8.270 nan 0.000 0.468 32 T N 0.025 114.578 114.554 -0.003 0.000 2.680 32 T HA -0.139 4.211 4.350 0.000 0.000 0.268 32 T C 0.997 175.695 174.700 -0.003 0.000 1.033 32 T CA 1.742 63.840 62.100 -0.002 0.000 1.152 32 T CB -0.416 68.450 68.868 -0.003 0.000 0.859 32 T HN 0.487 nan 8.240 nan 0.000 0.452 33 G N -0.618 108.180 108.800 -0.003 0.000 3.122 33 G HA2 0.687 4.647 3.960 0.000 0.000 0.180 33 G HA3 0.687 4.647 3.960 0.000 0.000 0.180 33 G C -0.065 174.833 174.900 -0.003 0.000 1.279 33 G CA -0.192 44.906 45.100 -0.003 0.000 0.987 33 G HN 0.586 nan 8.290 nan 0.000 0.589 34 A N -1.050 121.768 122.820 -0.003 0.000 2.364 34 A HA 0.311 4.631 4.320 0.000 0.000 0.258 34 A C 1.121 178.703 177.584 -0.004 0.000 1.131 34 A CA 0.354 52.389 52.037 -0.003 0.000 0.800 34 A CB -0.074 18.924 19.000 -0.003 0.000 1.086 34 A HN 0.595 nan 8.150 nan 0.000 0.508 35 Q N -0.821 118.977 119.800 -0.003 0.000 2.444 35 Q HA 0.307 4.647 4.340 0.000 0.000 0.206 35 Q C -0.462 175.535 176.000 -0.005 0.000 0.948 35 Q CA 0.286 56.087 55.803 -0.004 0.000 0.946 35 Q CB -0.280 28.456 28.738 -0.003 0.000 1.027 35 Q HN 0.546 nan 8.270 nan 0.000 0.513 36 V N 0.607 120.518 119.914 -0.005 0.000 3.598 36 V HA -0.325 3.795 4.120 0.000 0.000 0.514 36 V C 0.849 176.940 176.094 -0.005 0.000 0.682 36 V CA 0.557 62.854 62.300 -0.006 0.000 2.068 36 V CB -0.271 31.547 31.823 -0.007 0.000 2.488 36 V HN 0.527 nan 8.190 nan 0.000 0.512 37 R N 2.278 122.774 120.500 -0.006 0.000 2.357 37 R HA 0.314 4.654 4.340 0.000 0.000 0.202 37 R C 0.998 177.295 176.300 -0.006 0.000 1.047 37 R CA 0.809 56.906 56.100 -0.005 0.000 1.034 37 R CB -0.167 30.130 30.300 -0.005 0.000 0.875 37 R HN 1.881 nan 8.270 nan 0.000 0.473 38 G N 2.233 111.029 108.800 -0.007 0.000 2.879 38 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 38 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 38 G C -2.742 172.152 174.900 -0.011 0.000 1.115 38 G CA -1.111 43.985 45.100 -0.008 0.000 0.770 38 G HN -0.005 nan 8.290 nan 0.000 0.601 39 P HA 0.490 nan 4.420 nan 0.000 0.271 39 P C 0.369 177.658 177.300 -0.019 0.000 1.220 39 P CA 0.062 63.150 63.100 -0.020 0.000 0.768 39 P CB 0.730 32.415 31.700 -0.026 0.000 0.848 40 I N 0.848 121.406 120.570 -0.020 0.000 2.934 40 I HA 0.526 4.696 4.170 0.000 0.000 0.306 40 I C -1.947 174.158 176.117 -0.019 0.000 1.110 40 I CA -3.187 58.104 61.300 -0.015 0.000 1.019 40 I CB 2.499 40.495 38.000 -0.007 0.000 1.227 40 I HN 0.039 nan 8.210 nan 0.000 0.434 41 P HA -0.017 nan 4.420 nan 0.000 0.214 41 P C 0.283 177.592 177.300 0.015 0.000 1.162 41 P CA 0.849 63.945 63.100 -0.006 0.000 0.874 41 P CB 0.395 32.102 31.700 0.010 0.000 0.784 42 L N -2.457 118.777 121.223 0.019 0.000 0.586 42 L HA -0.077 4.263 4.340 0.000 0.000 0.356 42 L C -2.402 174.492 176.870 0.040 0.000 0.969 42 L CA -0.035 54.818 54.840 0.023 0.000 1.223 42 L CB -2.607 39.461 42.059 0.015 0.000 0.020 42 L HN 0.178 nan 8.230 nan 0.000 0.091 43 P HA 0.192 nan 4.420 nan 0.000 0.271 43 P C -0.579 176.753 177.300 0.053 0.000 1.216 43 P CA 0.075 63.200 63.100 0.042 0.000 0.771 43 P CB 0.481 32.197 31.700 0.027 0.000 0.864 44 T N 3.818 118.415 114.554 0.073 0.000 2.788 44 T HA 0.252 4.602 4.350 0.000 0.000 0.296 44 T C 0.325 175.045 174.700 0.034 0.000 1.009 44 T CA -0.538 61.605 62.100 0.071 0.000 0.949 44 T CB 0.565 69.532 68.868 0.164 0.000 0.946 44 T HN 0.340 nan 8.240 nan 0.000 0.453 45 R N 3.288 123.796 120.500 0.013 0.000 2.370 45 R HA 0.201 4.541 4.340 0.000 0.000 0.309 45 R C -0.248 176.058 176.300 0.011 0.000 1.059 45 R CA -0.403 55.704 56.100 0.013 0.000 0.981 45 R CB 0.199 30.506 30.300 0.012 0.000 0.972 45 R HN 0.390 nan 8.270 nan 0.000 0.437 46 K N 2.544 122.955 120.400 0.018 0.000 2.138 46 K HA 0.260 4.580 4.320 0.000 0.000 0.263 46 K C -0.947 175.670 176.600 0.029 0.000 0.965 46 K CA -0.713 55.590 56.287 0.027 0.000 0.868 46 K CB 1.702 34.223 32.500 0.035 0.000 1.083 46 K HN 0.523 nan 8.250 nan 0.000 0.443 47 E N 2.842 123.075 120.200 0.055 0.000 2.185 47 E HA 0.283 4.633 4.350 0.000 0.000 0.261 47 E C -0.997 175.660 176.600 0.095 0.000 0.879 47 E CA -0.750 55.674 56.400 0.040 0.000 0.756 47 E CB 0.779 30.533 29.700 0.091 0.000 1.152 47 E HN 0.610 nan 8.360 nan 0.000 0.416 48 R N 3.417 123.914 120.500 -0.004 0.000 2.711 48 R HA 0.518 4.858 4.340 0.000 0.000 0.284 48 R C -1.041 175.237 176.300 -0.036 0.000 0.968 48 R CA -0.762 55.399 56.100 0.102 0.000 0.924 48 R CB 1.386 31.727 30.300 0.068 0.000 1.162 48 R HN 0.347 nan 8.270 nan 0.000 0.465 49 F N -0.050 119.965 119.950 0.109 0.000 2.532 49 F HA 0.363 4.890 4.527 0.000 0.000 0.321 49 F C 0.340 176.224 175.800 0.141 0.000 1.089 49 F CA -0.795 57.279 58.000 0.124 0.000 0.926 49 F CB 2.448 41.535 39.000 0.145 0.000 1.168 49 F HN 0.397 nan 8.300 nan 0.000 0.459 50 T N 0.378 115.082 114.554 0.250 0.000 3.150 50 T HA 0.609 4.959 4.350 0.000 0.000 0.383 50 T C -0.734 174.059 174.700 0.154 0.000 1.313 50 T CA -0.671 61.514 62.100 0.142 0.000 1.235 50 T CB -0.026 68.875 68.868 0.055 0.000 1.088 50 T HN 0.571 nan 8.240 nan 0.000 0.556 51 V N 0.813 120.853 119.914 0.210 0.000 2.881 51 V HA 0.812 4.932 4.120 0.000 0.000 0.316 51 V C -0.211 175.959 176.094 0.127 0.000 1.070 51 V CA -1.616 60.792 62.300 0.180 0.000 0.976 51 V CB 0.954 32.913 31.823 0.226 0.000 1.038 51 V HN 0.607 nan 8.190 nan 0.000 0.446 52 L N 3.038 124.317 121.223 0.094 0.000 2.513 52 L HA 0.235 4.575 4.340 0.000 0.000 0.272 52 L C 1.293 178.209 176.870 0.076 0.000 1.187 52 L CA 0.689 55.569 54.840 0.065 0.000 0.895 52 L CB -0.585 41.508 42.059 0.056 0.000 1.147 52 L HN 0.633 nan 8.230 nan 0.000 0.483 53 I N 0.654 121.252 120.570 0.047 0.000 2.110 53 I HA -0.160 4.010 4.170 0.000 0.000 0.236 53 I C 1.233 177.381 176.117 0.051 0.000 1.068 53 I CA 1.054 62.384 61.300 0.050 0.000 1.333 53 I CB -0.218 37.790 38.000 0.013 0.000 1.054 53 I HN 0.813 nan 8.210 nan 0.000 0.402 54 S N 1.750 117.470 115.700 0.034 0.000 2.545 54 S HA 0.212 4.682 4.470 0.000 0.000 0.275 54 S C -1.276 173.356 174.600 0.054 0.000 1.299 54 S CA -1.246 56.975 58.200 0.037 0.000 1.048 54 S CB 1.025 64.235 63.200 0.017 0.000 0.938 54 S HN 0.104 nan 8.310 nan 0.000 0.496 55 P HA -0.093 nan 4.420 nan 0.000 0.220 55 P C 0.154 177.539 177.300 0.143 0.000 1.148 55 P CA 1.398 64.548 63.100 0.083 0.000 0.803 55 P CB -0.101 31.638 31.700 0.066 0.000 0.782 56 H N -1.351 117.726 119.070 0.012 0.000 2.797 56 H HA 0.430 4.986 4.556 0.000 0.000 0.372 56 H C 0.634 175.968 175.328 0.009 0.000 1.168 56 H CA -0.549 55.505 56.048 0.010 0.000 1.163 56 H CB 1.140 30.907 29.762 0.007 0.000 1.778 56 H HN -0.303 nan 8.280 nan 0.000 0.551 57 V N 2.212 121.735 119.914 -0.652 0.000 0.691 57 V HA -0.464 3.656 4.120 0.000 0.000 0.092 57 V C 1.410 177.391 176.094 -0.189 0.000 0.769 57 V CA 1.887 63.889 62.300 -0.497 0.000 3.097 57 V CB -1.415 30.046 31.823 -0.603 0.000 0.181 57 V HN 1.250 nan 8.190 nan 0.000 0.064 58 N N -0.650 117.961 118.700 -0.148 0.000 2.677 58 N HA -0.316 4.424 4.740 0.000 0.000 0.249 58 N C 1.102 176.583 175.510 -0.048 0.000 1.073 58 N CA 0.741 53.745 53.050 -0.076 0.000 0.737 58 N CB -0.241 38.212 38.487 -0.057 0.000 0.999 58 N HN 0.636 nan 8.380 nan 0.000 0.543 59 K N 0.458 120.829 120.400 -0.049 0.000 2.144 59 K HA -0.162 4.158 4.320 0.000 0.000 0.209 59 K C 0.065 176.657 176.600 -0.015 0.000 1.047 59 K CA 1.286 57.561 56.287 -0.020 0.000 0.927 59 K CB -0.245 32.246 32.500 -0.015 0.000 0.716 59 K HN 0.466 nan 8.250 nan 0.000 0.454 60 D N 0.239 120.626 120.400 -0.022 0.000 2.688 60 D HA 0.210 4.850 4.640 0.000 0.000 0.228 60 D C 0.559 176.847 176.300 -0.020 0.000 1.116 60 D CA 0.201 54.190 54.000 -0.018 0.000 1.023 60 D CB 0.513 41.301 40.800 -0.020 0.000 1.100 60 D HN 0.181 nan 8.370 nan 0.000 0.487 61 A N 1.136 123.946 122.820 -0.017 0.000 1.674 61 A HA 0.104 4.424 4.320 0.000 0.000 0.144 61 A C 0.203 177.774 177.584 -0.022 0.000 1.502 61 A CA -0.449 51.577 52.037 -0.020 0.000 1.644 61 A CB 0.262 19.252 19.000 -0.016 0.000 1.505 61 A HN 0.276 nan 8.150 nan 0.000 1.092 62 R N 1.466 121.961 120.500 -0.009 0.000 2.291 62 R HA -0.190 4.150 4.340 0.000 0.000 0.225 62 R C -0.686 175.585 176.300 -0.049 0.000 0.858 62 R CA 0.846 56.944 56.100 -0.004 0.000 0.796 62 R CB -1.213 29.096 30.300 0.015 0.000 2.134 62 R HN 0.713 nan 8.270 nan 0.000 0.524 63 D N 1.055 121.391 120.400 -0.107 0.000 2.372 63 D HA 0.021 4.661 4.640 0.000 0.000 0.243 63 D C 0.137 176.252 176.300 -0.308 0.000 1.297 63 D CA 0.088 53.952 54.000 -0.227 0.000 0.958 63 D CB 0.698 41.297 40.800 -0.335 0.000 1.114 63 D HN 0.378 nan 8.370 nan 0.000 0.496 64 Q N -0.186 119.396 119.800 -0.364 0.000 2.274 64 Q HA 0.425 4.765 4.340 0.000 0.000 0.260 64 Q C -1.882 173.872 176.000 -0.410 0.000 0.974 64 Q CA -0.446 55.202 55.803 -0.258 0.000 0.876 64 Q CB 0.927 29.599 28.738 -0.109 0.000 1.297 64 Q HN 0.454 nan 8.270 nan 0.000 0.446 65 Y N 0.578 120.937 120.300 0.098 0.000 2.576 65 Y HA 0.636 5.186 4.550 0.000 0.000 0.346 65 Y C -0.642 175.345 175.900 0.145 0.000 1.018 65 Y CA -0.920 57.240 58.100 0.100 0.000 1.050 65 Y CB 2.484 40.995 38.460 0.084 0.000 1.280 65 Y HN 0.702 nan 8.280 nan 0.000 0.474 66 E N 1.737 122.118 120.200 0.302 0.000 2.354 66 E HA 0.419 4.769 4.350 0.000 0.000 0.283 66 E C -2.154 174.544 176.600 0.164 0.000 0.938 66 E CA -0.610 55.922 56.400 0.221 0.000 0.777 66 E CB 2.206 31.991 29.700 0.143 0.000 1.222 66 E HN 0.560 nan 8.360 nan 0.000 0.423 67 I N 4.659 125.326 120.570 0.161 0.000 2.420 67 I HA 0.429 4.599 4.170 0.000 0.000 0.282 67 I C -1.083 175.095 176.117 0.101 0.000 1.019 67 I CA -0.433 60.929 61.300 0.102 0.000 1.130 67 I CB 0.758 38.797 38.000 0.065 0.000 1.262 67 I HN 0.620 nan 8.210 nan 0.000 0.454 68 R N 4.374 124.905 120.500 0.051 0.000 2.486 68 R HA 0.559 4.899 4.340 0.000 0.000 0.286 68 R C -0.308 175.924 176.300 -0.113 0.000 0.999 68 R CA -0.546 55.503 56.100 -0.085 0.000 0.993 68 R CB 1.311 31.454 30.300 -0.261 0.000 1.084 68 R HN 0.490 nan 8.270 nan 0.000 0.487 69 T N 2.979 117.439 114.554 -0.156 0.000 3.155 69 T HA 0.210 4.560 4.350 0.000 0.000 0.384 69 T C -0.504 174.091 174.700 -0.175 0.000 1.351 69 T CA -0.698 61.320 62.100 -0.137 0.000 1.198 69 T CB -0.150 68.692 68.868 -0.044 0.000 1.106 69 T HN 0.364 nan 8.240 nan 0.000 0.564 70 H N 2.068 121.143 119.070 0.007 0.000 2.757 70 H HA 0.461 5.017 4.556 0.000 0.000 0.370 70 H C -0.082 175.215 175.328 -0.053 0.000 1.172 70 H CA -0.299 55.743 56.048 -0.010 0.000 1.426 70 H CB 0.748 30.501 29.762 -0.015 0.000 1.438 70 H HN 0.282 nan 8.280 nan 0.000 0.612 71 L N 1.282 122.562 121.223 0.094 0.000 2.341 71 L HA 0.558 4.898 4.340 0.000 0.000 0.254 71 L C 0.031 176.901 176.870 -0.000 0.000 1.040 71 L CA -0.806 54.045 54.840 0.019 0.000 0.837 71 L CB 1.467 43.531 42.059 0.009 0.000 1.425 71 L HN 0.476 nan 8.230 nan 0.000 0.414 72 R N 0.026 120.516 120.500 -0.017 0.000 2.752 72 R HA 0.540 4.880 4.340 0.000 0.000 0.271 72 R C -0.300 175.988 176.300 -0.020 0.000 1.026 72 R CA -0.665 55.420 56.100 -0.026 0.000 0.901 72 R CB 1.518 31.794 30.300 -0.041 0.000 1.243 72 R HN 0.510 nan 8.270 nan 0.000 0.463 73 L N 0.349 121.561 121.223 -0.018 0.000 2.588 73 L HA 0.219 4.559 4.340 0.000 0.000 0.194 73 L C 1.063 177.924 176.870 -0.015 0.000 1.070 73 L CA 1.299 56.131 54.840 -0.014 0.000 0.852 73 L CB 0.057 42.110 42.059 -0.010 0.000 1.199 73 L HN 0.568 nan 8.230 nan 0.000 0.486 74 V N -0.843 119.062 119.914 -0.016 0.000 0.639 74 V HA -0.443 3.677 4.120 0.000 0.000 0.092 74 V C 0.401 176.488 176.094 -0.011 0.000 1.425 74 V CA 1.730 64.021 62.300 -0.015 0.000 3.259 74 V CB -1.562 30.251 31.823 -0.017 0.000 0.513 74 V HN 0.841 nan 8.190 nan 0.000 0.516 75 D N 0.456 120.850 120.400 -0.011 0.000 5.070 75 D HA -0.170 4.470 4.640 0.000 0.000 0.239 75 D C -0.759 175.537 176.300 -0.008 0.000 1.194 75 D CA 1.207 55.202 54.000 -0.009 0.000 1.284 75 D CB -0.586 40.209 40.800 -0.007 0.000 0.729 75 D HN 0.703 nan 8.370 nan 0.000 0.365 76 I N 4.185 124.750 120.570 -0.007 0.000 2.354 76 I HA 0.280 4.450 4.170 0.000 0.000 0.286 76 I C 0.978 177.092 176.117 -0.005 0.000 1.007 76 I CA -1.009 60.288 61.300 -0.006 0.000 1.167 76 I CB 1.468 39.464 38.000 -0.007 0.000 1.320 76 I HN 0.165 nan 8.210 nan 0.000 0.458 77 V N 1.835 121.746 119.914 -0.005 0.000 2.973 77 V HA 0.517 4.637 4.120 0.000 0.000 0.314 77 V C 0.193 176.285 176.094 -0.004 0.000 1.066 77 V CA -0.649 61.648 62.300 -0.004 0.000 1.021 77 V CB 1.256 33.077 31.823 -0.003 0.000 1.076 77 V HN 0.915 nan 8.190 nan 0.000 0.462 78 E N 0.097 120.296 120.200 -0.003 0.000 2.252 78 E HA -0.117 4.233 4.350 0.000 0.000 0.199 78 E C -2.348 174.251 176.600 -0.003 0.000 1.352 78 E CA 0.437 56.835 56.400 -0.003 0.000 0.682 78 E CB -1.450 28.248 29.700 -0.003 0.000 1.142 78 E HN 0.872 nan 8.360 nan 0.000 0.367 79 P HA 0.115 nan 4.420 nan 0.000 0.281 79 P C -0.246 177.052 177.300 -0.003 0.000 1.252 79 P CA -0.003 63.095 63.100 -0.003 0.000 0.778 79 P CB 1.431 33.129 31.700 -0.004 0.000 0.895 80 T N 1.568 116.120 114.554 -0.003 0.000 2.949 80 T HA 0.172 4.522 4.350 0.000 0.000 0.287 80 T C 1.411 176.109 174.700 -0.002 0.000 1.034 80 T CA -0.551 61.548 62.100 -0.002 0.000 1.018 80 T CB 1.353 70.219 68.868 -0.002 0.000 1.135 80 T HN 0.349 nan 8.240 nan 0.000 0.532 81 E N 0.663 120.862 120.200 -0.002 0.000 2.070 81 E HA -0.216 4.134 4.350 0.000 0.000 0.197 81 E C 1.894 178.493 176.600 -0.002 0.000 1.004 81 E CA 1.246 57.645 56.400 -0.002 0.000 0.805 81 E CB -0.009 29.690 29.700 -0.002 0.000 0.744 81 E HN 0.477 nan 8.360 nan 0.000 0.451 82 K N 0.522 120.921 120.400 -0.002 0.000 2.288 82 K HA -0.069 4.251 4.320 0.000 0.000 0.201 82 K C 1.860 178.458 176.600 -0.003 0.000 1.048 82 K CA 1.126 57.412 56.287 -0.002 0.000 0.956 82 K CB 0.141 32.640 32.500 -0.002 0.000 0.746 82 K HN -0.012 nan 8.250 nan 0.000 0.461 83 T N 0.477 115.030 114.554 -0.003 0.000 2.833 83 T HA -0.116 4.234 4.350 0.000 0.000 0.269 83 T C 1.722 176.419 174.700 -0.004 0.000 1.054 83 T CA 1.556 63.654 62.100 -0.003 0.000 1.135 83 T CB -0.039 68.827 68.868 -0.003 0.000 0.869 83 T HN 0.293 nan 8.240 nan 0.000 0.466 84 V N -0.318 119.594 119.914 -0.004 0.000 2.825 84 V HA 0.061 4.181 4.120 0.000 0.000 0.246 84 V C 1.848 177.939 176.094 -0.003 0.000 1.068 84 V CA 0.890 63.188 62.300 -0.004 0.000 1.088 84 V CB -0.454 31.367 31.823 -0.004 0.000 0.733 84 V HN 0.174 nan 8.190 nan 0.000 0.468 85 D N 2.085 122.483 120.400 -0.003 0.000 2.182 85 D HA -0.095 4.545 4.640 0.000 0.000 0.201 85 D C 2.096 178.394 176.300 -0.003 0.000 0.986 85 D CA 1.896 55.894 54.000 -0.003 0.000 0.847 85 D CB -0.034 40.765 40.800 -0.002 0.000 0.942 85 D HN 0.624 nan 8.370 nan 0.000 0.467 86 A N -0.029 122.789 122.820 -0.003 0.000 2.206 86 A HA 0.055 4.375 4.320 0.000 0.000 0.211 86 A C 2.164 179.745 177.584 -0.004 0.000 1.158 86 A CA 0.360 52.395 52.037 -0.003 0.000 0.761 86 A CB -0.152 18.846 19.000 -0.003 0.000 0.801 86 A HN 0.151 nan 8.150 nan 0.000 0.473 87 L N -2.366 118.855 121.223 -0.004 0.000 2.265 87 L HA 0.041 4.381 4.340 0.000 0.000 0.195 87 L C 2.401 179.268 176.870 -0.005 0.000 1.083 87 L CA 0.455 55.292 54.840 -0.005 0.000 0.798 87 L CB -0.569 41.486 42.059 -0.006 0.000 0.989 87 L HN 0.201 nan 8.230 nan 0.000 0.472 88 M N 0.112 119.709 119.600 -0.004 0.000 2.106 88 M HA -0.199 4.281 4.480 0.000 0.000 0.259 88 M C 2.301 178.599 176.300 -0.003 0.000 1.068 88 M CA 1.900 57.197 55.300 -0.003 0.000 1.100 88 M CB -0.684 31.915 32.600 -0.003 0.000 1.351 88 M HN 0.060 nan 8.290 nan 0.000 0.404 89 R N -0.413 120.086 120.500 -0.002 0.000 2.061 89 R HA 0.057 4.397 4.340 0.000 0.000 0.230 89 R C 0.390 176.689 176.300 -0.002 0.000 1.140 89 R CA 0.786 56.885 56.100 -0.002 0.000 0.940 89 R CB -0.640 29.659 30.300 -0.002 0.000 0.839 89 R HN 0.290 nan 8.270 nan 0.000 0.429 90 L N 2.373 123.594 121.223 -0.002 0.000 2.276 90 L HA 0.223 4.563 4.340 0.000 0.000 0.286 90 L C -0.846 176.022 176.870 -0.003 0.000 1.061 90 L CA -0.106 54.733 54.840 -0.002 0.000 0.807 90 L CB 1.055 43.112 42.059 -0.002 0.000 1.177 90 L HN 0.122 nan 8.230 nan 0.000 0.429 91 D N 4.330 124.729 120.400 -0.002 0.000 2.354 91 D HA 0.210 4.850 4.640 0.000 0.000 0.230 91 D C 0.048 176.347 176.300 -0.001 0.000 1.361 91 D CA -0.355 53.643 54.000 -0.003 0.000 0.992 91 D CB 2.246 43.044 40.800 -0.003 0.000 1.409 91 D HN 0.212 nan 8.370 nan 0.000 0.573 92 L N 1.093 122.316 121.223 -0.001 0.000 2.296 92 L HA 0.316 4.656 4.340 0.000 0.000 0.193 92 L C 1.411 178.283 176.870 0.003 0.000 1.123 92 L CA 0.535 55.376 54.840 0.002 0.000 0.805 92 L CB -0.893 41.167 42.059 0.002 0.000 1.004 92 L HN 0.458 nan 8.230 nan 0.000 0.478 93 A N 0.087 122.908 122.820 0.002 0.000 2.600 93 A HA 0.212 4.532 4.320 0.000 0.000 0.244 93 A C 1.148 178.735 177.584 0.006 0.000 1.016 93 A CA 0.893 52.932 52.037 0.004 0.000 0.778 93 A CB -0.139 18.860 19.000 -0.002 0.000 0.920 93 A HN 0.491 nan 8.150 nan 0.000 0.513 94 A N 2.641 125.469 122.820 0.013 0.000 2.108 94 A HA 0.440 4.760 4.320 0.000 0.000 0.206 94 A C 1.859 179.457 177.584 0.023 0.000 1.212 94 A CA 1.033 53.079 52.037 0.016 0.000 0.843 94 A CB -0.239 18.774 19.000 0.021 0.000 0.902 94 A HN 1.464 nan 8.150 nan 0.000 0.477 95 G N -0.335 108.484 108.800 0.032 0.000 3.088 95 G HA2 0.379 4.339 3.960 0.000 0.000 0.212 95 G HA3 0.379 4.339 3.960 0.000 0.000 0.212 95 G C 0.025 174.925 174.900 0.000 0.000 1.173 95 G CA 0.368 45.496 45.100 0.047 0.000 0.779 95 G HN 0.209 nan 8.290 nan 0.000 0.540 96 V N 1.430 121.335 119.914 -0.014 0.000 2.370 96 V HA 0.275 4.395 4.120 0.000 0.000 0.283 96 V C -1.025 175.041 176.094 -0.046 0.000 1.023 96 V CA -1.125 61.150 62.300 -0.042 0.000 0.857 96 V CB 1.841 33.646 31.823 -0.030 0.000 0.985 96 V HN 0.105 nan 8.190 nan 0.000 0.443 97 D N 4.146 124.503 120.400 -0.072 0.000 2.359 97 D HA 0.327 4.967 4.640 0.000 0.000 0.230 97 D C 0.098 176.368 176.300 -0.050 0.000 1.118 97 D CA -0.019 53.945 54.000 -0.060 0.000 0.844 97 D CB 2.169 42.921 40.800 -0.080 0.000 1.059 97 D HN 0.471 nan 8.370 nan 0.000 0.493 98 V N 0.884 120.777 119.914 -0.034 0.000 2.834 98 V HA 0.398 4.518 4.120 0.000 0.000 0.301 98 V C -0.091 175.988 176.094 -0.025 0.000 1.066 98 V CA -0.534 61.749 62.300 -0.028 0.000 1.052 98 V CB 1.618 33.429 31.823 -0.021 0.000 1.021 98 V HN 0.527 nan 8.190 nan 0.000 0.480 99 Q N 2.787 122.573 119.800 -0.023 0.000 2.878 99 Q HA 0.481 4.821 4.340 0.000 0.000 0.232 99 Q C -1.132 174.859 176.000 -0.015 0.000 0.893 99 Q CA -0.645 55.146 55.803 -0.019 0.000 0.742 99 Q CB 1.315 30.040 28.738 -0.021 0.000 1.354 99 Q HN 0.949 nan 8.270 nan 0.000 0.466 100 I N 0.000 120.562 120.570 -0.013 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 100 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494