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 3i8g_1_T DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.700 31.700 0.001 0.000 0.726 3 K N 1.591 121.988 120.400 -0.006 0.000 2.401 3 K HA 0.239 4.559 4.320 0.000 0.000 0.278 3 K C 0.418 177.034 176.600 0.026 0.000 1.018 3 K CA -0.498 55.784 56.287 -0.009 0.000 0.981 3 K CB 1.026 33.507 32.500 -0.031 0.000 0.933 3 K HN 0.253 nan 8.250 nan 0.000 0.477 4 K N 1.741 122.179 120.400 0.062 0.000 2.485 4 K HA 0.019 4.339 4.320 0.000 0.000 0.277 4 K C -0.999 175.673 176.600 0.120 0.000 0.990 4 K CA 0.109 56.455 56.287 0.099 0.000 0.994 4 K CB 0.608 33.203 32.500 0.159 0.000 0.906 4 K HN 0.341 nan 8.250 nan 0.000 0.488 5 V N 6.618 126.558 119.914 0.042 0.000 2.409 5 V HA 0.355 4.475 4.120 0.000 0.000 0.290 5 V C -0.419 175.631 176.094 -0.073 0.000 1.017 5 V CA -0.775 61.528 62.300 0.005 0.000 0.841 5 V CB 0.765 32.587 31.823 -0.001 0.000 1.003 5 V HN 0.611 nan 8.190 nan 0.000 0.426 6 L N 3.043 124.163 121.223 -0.171 0.000 2.332 6 L HA 0.742 5.082 4.340 0.000 0.000 0.269 6 L C 0.169 176.911 176.870 -0.214 0.000 1.016 6 L CA -0.493 54.193 54.840 -0.258 0.000 0.809 6 L CB 2.103 43.841 42.059 -0.534 0.000 1.280 6 L HN 0.430 nan 8.230 nan 0.000 0.447 7 T N 0.834 115.283 114.554 -0.174 0.000 2.833 7 T HA 0.632 4.982 4.350 0.000 0.000 0.297 7 T C -0.019 174.608 174.700 -0.120 0.000 1.015 7 T CA -0.490 61.535 62.100 -0.124 0.000 0.963 7 T CB 1.444 70.268 68.868 -0.072 0.000 0.955 7 T HN 0.843 nan 8.240 nan 0.000 0.449 8 G N 1.410 110.135 108.800 -0.124 0.000 2.949 8 G HA2 0.696 4.656 3.960 0.000 0.000 0.285 8 G HA3 0.696 4.656 3.960 0.000 0.000 0.285 8 G C -1.457 173.407 174.900 -0.061 0.000 1.395 8 G CA -0.566 44.478 45.100 -0.092 0.000 0.901 8 G HN 0.598 nan 8.290 nan 0.000 0.519 9 V N 0.407 120.296 119.914 -0.042 0.000 2.459 9 V HA 0.369 4.489 4.120 0.000 0.000 0.295 9 V C 0.226 176.309 176.094 -0.018 0.000 1.029 9 V CA -0.694 61.596 62.300 -0.018 0.000 0.874 9 V CB 1.599 33.425 31.823 0.004 0.000 0.985 9 V HN 0.567 nan 8.190 nan 0.000 0.438 10 V N 5.772 125.690 119.914 0.006 0.000 2.485 10 V HA 0.097 4.217 4.120 0.000 0.000 0.287 10 V C 0.737 176.856 176.094 0.041 0.000 1.022 10 V CA 0.340 62.653 62.300 0.021 0.000 1.067 10 V CB 0.941 32.797 31.823 0.055 0.000 0.967 10 V HN 0.839 nan 8.190 nan 0.000 0.479 11 V N 1.441 121.376 119.914 0.034 0.000 2.841 11 V HA 0.720 4.840 4.120 0.000 0.000 0.363 11 V C -0.088 176.097 176.094 0.151 0.000 1.330 11 V CA 0.223 62.590 62.300 0.111 0.000 1.207 11 V CB 0.163 32.048 31.823 0.104 0.000 1.318 11 V HN 0.896 nan 8.190 nan 0.000 0.603 12 S N 1.463 117.223 115.700 0.100 0.000 2.709 12 S HA 0.349 4.819 4.470 0.000 0.000 0.305 12 S C -1.248 173.397 174.600 0.074 0.000 0.974 12 S CA 0.303 58.563 58.200 0.099 0.000 0.837 12 S CB 1.526 64.792 63.200 0.110 0.000 1.032 12 S HN 0.912 nan 8.310 nan 0.000 0.461 13 D N 2.841 123.283 120.400 0.069 0.000 2.640 13 D HA 0.087 4.727 4.640 0.000 0.000 0.282 13 D C 0.224 176.556 176.300 0.054 0.000 1.558 13 D CA -0.369 53.668 54.000 0.062 0.000 0.820 13 D CB -0.221 40.617 40.800 0.064 0.000 1.243 13 D HN 0.568 nan 8.370 nan 0.000 0.456 14 K N 0.509 120.941 120.400 0.054 0.000 2.643 14 K HA 0.147 4.467 4.320 0.000 0.000 0.193 14 K C 0.779 177.405 176.600 0.044 0.000 1.027 14 K CA 0.380 56.694 56.287 0.046 0.000 1.033 14 K CB -0.004 32.523 32.500 0.045 0.000 0.827 14 K HN 0.249 nan 8.250 nan 0.000 0.500 15 M N 0.831 120.460 119.600 0.049 0.000 2.537 15 M HA 0.143 4.623 4.480 0.000 0.000 0.324 15 M C -0.271 176.059 176.300 0.051 0.000 1.187 15 M CA -0.564 54.766 55.300 0.050 0.000 0.993 15 M CB 1.918 34.552 32.600 0.057 0.000 1.666 15 M HN -0.033 nan 8.290 nan 0.000 0.461 16 Q N 2.051 121.881 119.800 0.050 0.000 2.296 16 Q HA 0.140 4.480 4.340 0.000 0.000 0.263 16 Q C -0.484 175.555 176.000 0.065 0.000 1.026 16 Q CA 0.187 56.019 55.803 0.050 0.000 0.912 16 Q CB 0.328 29.093 28.738 0.046 0.000 1.198 16 Q HN 0.518 nan 8.270 nan 0.000 0.407 17 K N 0.231 120.663 120.400 0.053 0.000 3.160 17 K HA -0.163 4.157 4.320 0.000 0.000 0.280 17 K C -0.710 175.932 176.600 0.069 0.000 1.154 17 K CA 0.762 57.076 56.287 0.045 0.000 0.822 17 K CB -1.502 31.042 32.500 0.073 0.000 1.239 17 K HN 0.563 nan 8.250 nan 0.000 0.489 18 T N -0.046 114.554 114.554 0.076 0.000 2.916 18 T HA 0.598 4.948 4.350 0.000 0.000 0.305 18 T C -0.658 174.085 174.700 0.071 0.000 1.119 18 T CA -0.434 61.719 62.100 0.089 0.000 1.008 18 T CB 2.489 71.417 68.868 0.101 0.000 1.129 18 T HN 0.209 nan 8.240 nan 0.000 0.480 19 V N -0.299 119.654 119.914 0.065 0.000 3.040 19 V HA 0.901 5.021 4.120 0.000 0.000 0.312 19 V C -0.582 175.538 176.094 0.042 0.000 1.115 19 V CA -0.771 61.562 62.300 0.054 0.000 0.998 19 V CB 2.096 33.949 31.823 0.049 0.000 1.042 19 V HN 0.817 nan 8.190 nan 0.000 0.433 20 T N 2.748 117.320 114.554 0.031 0.000 2.758 20 T HA 0.638 4.988 4.350 0.000 0.000 0.285 20 T C -0.411 174.277 174.700 -0.021 0.000 0.981 20 T CA -0.280 61.825 62.100 0.008 0.000 0.965 20 T CB 1.214 70.079 68.868 -0.005 0.000 0.927 20 T HN 0.733 nan 8.240 nan 0.000 0.448 21 V N 4.845 124.748 119.914 -0.018 0.000 2.370 21 V HA 0.407 4.527 4.120 0.000 0.000 0.283 21 V C -0.335 175.744 176.094 -0.026 0.000 1.023 21 V CA -0.927 61.349 62.300 -0.041 0.000 0.857 21 V CB 1.459 33.237 31.823 -0.075 0.000 0.985 21 V HN 0.647 nan 8.190 nan 0.000 0.443 22 L N 7.770 128.947 121.223 -0.076 0.000 2.259 22 L HA 0.571 4.911 4.340 0.000 0.000 0.288 22 L C -0.350 176.505 176.870 -0.026 0.000 1.051 22 L CA 0.206 54.997 54.840 -0.081 0.000 0.824 22 L CB 1.154 43.099 42.059 -0.190 0.000 1.206 22 L HN 0.444 nan 8.230 nan 0.000 0.429 23 V N 5.086 125.024 119.914 0.040 0.000 2.398 23 V HA 0.459 4.579 4.120 0.000 0.000 0.286 23 V C 0.337 176.458 176.094 0.046 0.000 1.026 23 V CA -0.810 61.490 62.300 0.000 0.000 0.868 23 V CB 1.384 33.135 31.823 -0.120 0.000 0.982 23 V HN 0.696 nan 8.190 nan 0.000 0.443 24 E N 3.826 124.039 120.200 0.023 0.000 2.314 24 E HA 0.676 5.026 4.350 0.000 0.000 0.262 24 E C -0.239 176.396 176.600 0.058 0.000 1.093 24 E CA -0.766 55.661 56.400 0.046 0.000 0.908 24 E CB 1.354 31.074 29.700 0.033 0.000 1.091 24 E HN 0.733 nan 8.360 nan 0.000 0.425 25 R N 0.888 121.447 120.500 0.098 0.000 2.585 25 R HA 0.153 4.493 4.340 0.000 0.000 0.288 25 R C -1.138 175.287 176.300 0.209 0.000 1.194 25 R CA -0.777 55.406 56.100 0.139 0.000 1.006 25 R CB 0.635 31.024 30.300 0.149 0.000 1.229 25 R HN 0.445 nan 8.270 nan 0.000 0.412 26 Q N 3.487 123.371 119.800 0.139 0.000 2.230 26 Q HA 0.636 4.976 4.340 0.000 0.000 0.248 26 Q C -0.888 175.221 176.000 0.182 0.000 0.915 26 Q CA -0.711 55.127 55.803 0.059 0.000 0.900 26 Q CB 1.413 30.154 28.738 0.005 0.000 1.229 26 Q HN 0.627 nan 8.270 nan 0.000 0.439 27 F N -2.922 117.042 119.950 0.022 0.000 2.708 27 F HA 0.541 5.068 4.527 0.000 0.000 0.309 27 F C -3.229 172.591 175.800 0.034 0.000 1.120 27 F CA -2.853 55.158 58.000 0.019 0.000 0.978 27 F CB 0.538 39.541 39.000 0.005 0.000 1.283 27 F HN 0.319 nan 8.300 nan 0.000 0.439 28 P HA 0.048 nan 4.420 nan 0.000 0.267 28 P C -0.601 176.842 177.300 0.237 0.000 1.209 28 P CA 0.368 63.553 63.100 0.143 0.000 0.763 28 P CB 0.196 31.978 31.700 0.137 0.000 0.816 29 H N 7.339 126.446 119.070 0.063 0.000 2.964 29 H HA 0.021 4.577 4.556 0.000 0.000 0.328 29 H C -1.166 174.203 175.328 0.067 0.000 1.030 29 H CA -1.487 54.617 56.048 0.094 0.000 1.445 29 H CB 0.584 30.381 29.762 0.058 0.000 1.449 29 H HN 0.339 nan 8.280 nan 0.000 0.581 30 P HA -0.150 nan 4.420 nan 0.000 0.231 30 P C 0.833 178.188 177.300 0.092 0.000 1.154 30 P CA 0.795 63.895 63.100 -0.001 0.000 0.762 30 P CB 0.357 31.969 31.700 -0.147 0.000 0.790 31 L N -4.080 117.326 121.223 0.306 0.000 3.857 31 L HA 0.256 4.596 4.340 0.000 0.000 0.369 31 L C 1.094 177.908 176.870 -0.094 0.000 1.105 31 L CA 0.476 55.284 54.840 -0.053 0.000 1.360 31 L CB -0.052 41.804 42.059 -0.338 0.000 1.813 31 L HN -0.248 nan 8.230 nan 0.000 0.630 32 Y N -0.765 119.530 120.300 -0.008 0.000 2.612 32 Y HA 0.430 4.980 4.550 0.000 0.000 0.250 32 Y C 1.833 177.714 175.900 -0.032 0.000 1.175 32 Y CA -0.196 57.805 58.100 -0.164 0.000 1.205 32 Y CB 0.701 38.884 38.460 -0.462 0.000 1.201 32 Y HN 0.154 nan 8.280 nan 0.000 0.532 33 G N 1.838 110.753 108.800 0.191 0.000 2.271 33 G HA2 -0.409 3.551 3.960 0.000 0.000 0.277 33 G HA3 -0.409 3.551 3.960 0.000 0.000 0.277 33 G C 0.548 175.510 174.900 0.104 0.000 1.004 33 G CA 0.826 46.010 45.100 0.139 0.000 0.679 33 G HN 0.396 nan 8.290 nan 0.000 0.540 34 K N 1.111 121.573 120.400 0.104 0.000 2.315 34 K HA 0.376 4.696 4.320 0.000 0.000 0.291 34 K C 0.728 177.337 176.600 0.014 0.000 1.074 34 K CA -0.635 55.680 56.287 0.046 0.000 0.936 34 K CB 0.422 32.937 32.500 0.026 0.000 1.049 34 K HN 0.014 nan 8.250 nan 0.000 0.471 35 V N 7.247 127.153 119.914 -0.013 0.000 2.644 35 V HA -0.138 3.982 4.120 0.000 0.000 0.303 35 V C 0.610 176.611 176.094 -0.155 0.000 1.058 35 V CA 0.672 62.926 62.300 -0.076 0.000 1.228 35 V CB -0.890 30.909 31.823 -0.041 0.000 0.861 35 V HN 0.614 nan 8.190 nan 0.000 0.484 36 I N 2.545 122.899 120.570 -0.360 0.000 2.465 36 I HA 0.658 4.828 4.170 0.000 0.000 0.291 36 I C -0.253 175.553 176.117 -0.518 0.000 1.014 36 I CA -1.079 59.986 61.300 -0.391 0.000 1.093 36 I CB 1.761 39.546 38.000 -0.360 0.000 1.267 36 I HN 0.376 nan 8.210 nan 0.000 0.431 37 K N 5.723 125.985 120.400 -0.230 0.000 2.118 37 K HA 0.622 4.942 4.320 0.000 0.000 0.267 37 K C -0.665 175.922 176.600 -0.021 0.000 0.991 37 K CA -0.861 55.362 56.287 -0.107 0.000 0.916 37 K CB 1.186 33.663 32.500 -0.038 0.000 1.041 37 K HN 0.517 nan 8.250 nan 0.000 0.455 38 R N 0.682 121.232 120.500 0.082 0.000 2.698 38 R HA 0.358 4.698 4.340 0.000 0.000 0.275 38 R C -0.833 175.533 176.300 0.111 0.000 1.001 38 R CA -0.733 55.447 56.100 0.132 0.000 0.896 38 R CB 2.004 32.458 30.300 0.257 0.000 1.218 38 R HN 0.931 nan 8.270 nan 0.000 0.462 39 S N 0.308 116.059 115.700 0.085 0.000 2.677 39 S HA 0.780 5.250 4.470 0.000 0.000 0.304 39 S C -0.689 173.937 174.600 0.043 0.000 1.108 39 S CA -0.805 57.434 58.200 0.065 0.000 0.944 39 S CB 3.062 66.290 63.200 0.045 0.000 1.127 39 S HN 0.526 nan 8.310 nan 0.000 0.511 40 K N 0.083 120.504 120.400 0.036 0.000 2.562 40 K HA 0.370 4.690 4.320 0.000 0.000 0.267 40 K C -1.869 174.682 176.600 -0.081 0.000 0.938 40 K CA -0.543 55.704 56.287 -0.067 0.000 0.840 40 K CB 1.716 34.135 32.500 -0.134 0.000 1.390 40 K HN 0.717 nan 8.250 nan 0.000 0.428 41 K N 2.898 123.171 120.400 -0.212 0.000 2.240 41 K HA 0.297 4.617 4.320 0.000 0.000 0.271 41 K C -1.385 175.071 176.600 -0.241 0.000 1.018 41 K CA -0.602 55.592 56.287 -0.155 0.000 0.874 41 K CB 0.840 33.240 32.500 -0.166 0.000 1.098 41 K HN 0.330 nan 8.250 nan 0.000 0.458 42 Y N 2.306 122.517 120.300 -0.148 0.000 2.335 42 Y HA 0.279 4.829 4.550 0.000 0.000 0.338 42 Y C 0.087 175.948 175.900 -0.064 0.000 0.977 42 Y CA -0.929 57.088 58.100 -0.139 0.000 1.114 42 Y CB 1.092 39.342 38.460 -0.351 0.000 1.182 42 Y HN 0.270 nan 8.280 nan 0.000 0.463 43 L N 4.339 125.641 121.223 0.131 0.000 2.295 43 L HA 0.513 4.853 4.340 0.000 0.000 0.288 43 L C 0.619 177.589 176.870 0.166 0.000 1.079 43 L CA -0.426 54.481 54.840 0.113 0.000 0.830 43 L CB 0.233 42.343 42.059 0.085 0.000 1.200 43 L HN 0.804 nan 8.230 nan 0.000 0.438 44 A N 3.048 125.948 122.820 0.132 0.000 2.275 44 A HA 0.388 4.708 4.320 0.000 0.000 0.282 44 A C -0.707 176.986 177.584 0.182 0.000 1.275 44 A CA -0.160 51.968 52.037 0.151 0.000 0.842 44 A CB 0.397 19.429 19.000 0.053 0.000 1.280 44 A HN 0.741 nan 8.150 nan 0.000 0.508 45 H N -0.405 118.692 119.070 0.045 0.000 2.727 45 H HA 0.497 5.053 4.556 0.000 0.000 0.330 45 H C -1.796 173.556 175.328 0.041 0.000 0.986 45 H CA -0.727 55.346 56.048 0.042 0.000 1.251 45 H CB 1.145 30.929 29.762 0.037 0.000 1.493 45 H HN 0.458 nan 8.280 nan 0.000 0.515 46 D N 7.182 127.439 120.400 -0.238 0.000 2.483 46 D HA 0.177 4.818 4.640 0.000 0.000 0.281 46 D C -1.827 174.307 176.300 -0.277 0.000 1.174 46 D CA -2.343 51.555 54.000 -0.171 0.000 0.938 46 D CB 1.315 42.137 40.800 0.037 0.000 1.002 46 D HN 0.410 nan 8.370 nan 0.000 0.501 47 P HA -0.121 nan 4.420 nan 0.000 0.220 47 P C 0.508 177.755 177.300 -0.089 0.000 1.148 47 P CA 0.976 63.903 63.100 -0.287 0.000 0.803 47 P CB 0.537 32.095 31.700 -0.237 0.000 0.782 48 E N -0.717 119.447 120.200 -0.060 0.000 2.472 48 E HA 0.012 4.363 4.350 0.000 0.000 0.196 48 E C 0.192 176.782 176.600 -0.016 0.000 1.033 48 E CA -0.272 56.115 56.400 -0.023 0.000 0.886 48 E CB -0.191 29.500 29.700 -0.015 0.000 0.944 48 E HN 0.017 nan 8.360 nan 0.000 0.492 49 E N 0.906 121.105 120.200 -0.001 0.000 2.328 49 E HA -0.255 4.095 4.350 0.000 0.000 0.233 49 E C 0.913 177.503 176.600 -0.017 0.000 1.219 49 E CA 1.019 57.427 56.400 0.013 0.000 0.717 49 E CB -0.781 28.923 29.700 0.007 0.000 1.210 49 E HN 0.260 nan 8.360 nan 0.000 0.381 50 K N -0.740 119.632 120.400 -0.046 0.000 2.262 50 K HA -0.026 4.294 4.320 0.000 0.000 0.200 50 K C 0.217 176.601 176.600 -0.360 0.000 1.049 50 K CA 0.868 57.026 56.287 -0.215 0.000 0.979 50 K CB 0.180 32.501 32.500 -0.299 0.000 0.773 50 K HN 0.107 nan 8.250 nan 0.000 0.474 51 Y N 2.930 123.220 120.300 -0.017 0.000 2.350 51 Y HA 0.261 4.811 4.550 0.000 0.000 0.340 51 Y C 0.260 176.159 175.900 -0.002 0.000 1.006 51 Y CA -0.868 57.227 58.100 -0.009 0.000 1.166 51 Y CB 0.908 39.363 38.460 -0.009 0.000 1.168 51 Y HN -0.046 nan 8.280 nan 0.000 0.502 52 K N 2.379 122.833 120.400 0.090 0.000 2.288 52 K HA 0.472 4.792 4.320 0.000 0.000 0.234 52 K C -0.736 175.912 176.600 0.079 0.000 1.037 52 K CA -1.161 55.165 56.287 0.065 0.000 0.914 52 K CB 1.239 33.753 32.500 0.023 0.000 1.197 52 K HN 0.532 nan 8.250 nan 0.000 0.471 53 L N 1.078 122.339 121.223 0.063 0.000 2.543 53 L HA 0.136 4.476 4.340 0.000 0.000 0.285 53 L C 0.720 177.626 176.870 0.061 0.000 1.236 53 L CA 2.320 57.199 54.840 0.064 0.000 0.871 53 L CB -0.685 41.408 42.059 0.057 0.000 1.121 53 L HN 0.965 nan 8.230 nan 0.000 0.501 54 G N 3.423 112.262 108.800 0.065 0.000 2.392 54 G HA2 -0.200 3.760 3.960 0.000 0.000 0.290 54 G HA3 -0.200 3.760 3.960 0.000 0.000 0.290 54 G C -0.434 174.499 174.900 0.056 0.000 1.032 54 G CA 0.187 45.321 45.100 0.057 0.000 1.269 54 G HN 0.747 nan 8.290 nan 0.000 0.511 55 D N -0.486 119.953 120.400 0.065 0.000 2.863 55 D HA 0.409 5.049 4.640 0.000 0.000 0.245 55 D C 0.025 176.358 176.300 0.055 0.000 1.211 55 D CA -0.361 53.686 54.000 0.078 0.000 0.888 55 D CB 2.267 43.154 40.800 0.146 0.000 1.483 55 D HN 0.104 nan 8.370 nan 0.000 0.533 56 V N 2.881 122.821 119.914 0.043 0.000 2.408 56 V HA 0.392 4.512 4.120 0.000 0.000 0.267 56 V C 0.514 176.619 176.094 0.019 0.000 1.047 56 V CA -0.328 61.982 62.300 0.018 0.000 0.937 56 V CB 1.002 32.833 31.823 0.013 0.000 0.999 56 V HN 0.403 nan 8.190 nan 0.000 0.472 57 V N 1.913 121.816 119.914 -0.020 0.000 3.130 57 V HA 0.678 4.798 4.120 0.000 0.000 0.310 57 V C -0.475 175.565 176.094 -0.090 0.000 1.158 57 V CA -1.020 61.252 62.300 -0.046 0.000 1.029 57 V CB 2.140 33.896 31.823 -0.113 0.000 1.057 57 V HN 0.704 nan 8.190 nan 0.000 0.436 58 E N 1.301 121.447 120.200 -0.089 0.000 2.349 58 E HA 0.565 4.915 4.350 0.000 0.000 0.262 58 E C -1.256 175.269 176.600 -0.126 0.000 1.088 58 E CA -0.655 55.690 56.400 -0.093 0.000 0.899 58 E CB 1.535 31.204 29.700 -0.053 0.000 1.044 58 E HN 0.520 nan 8.360 nan 0.000 0.420 59 I N 3.187 123.687 120.570 -0.117 0.000 2.534 59 I HA 0.307 4.477 4.170 0.000 0.000 0.286 59 I C -0.510 175.641 176.117 0.056 0.000 1.094 59 I CA -0.434 60.818 61.300 -0.080 0.000 1.055 59 I CB 1.396 39.256 38.000 -0.233 0.000 1.225 59 I HN 0.522 nan 8.210 nan 0.000 0.435 60 I N 5.182 125.841 120.570 0.147 0.000 2.392 60 I HA 0.310 4.480 4.170 0.000 0.000 0.295 60 I C 0.671 176.907 176.117 0.198 0.000 0.985 60 I CA -0.381 61.019 61.300 0.167 0.000 1.221 60 I CB 1.635 39.669 38.000 0.057 0.000 1.366 60 I HN 0.677 nan 8.210 nan 0.000 0.467 61 E N 5.174 125.415 120.200 0.069 0.000 2.438 61 E HA 0.226 4.576 4.350 0.000 0.000 0.261 61 E C -1.031 175.375 176.600 -0.323 0.000 1.103 61 E CA 0.158 56.258 56.400 -0.500 0.000 0.959 61 E CB 0.640 30.167 29.700 -0.288 0.000 0.958 61 E HN 0.717 nan 8.360 nan 0.000 0.447 62 S N 2.818 118.271 115.700 -0.411 0.000 2.627 62 S HA 0.226 4.697 4.470 0.000 0.000 0.268 62 S C -0.869 173.611 174.600 -0.200 0.000 1.130 62 S CA -1.196 56.874 58.200 -0.217 0.000 0.819 62 S CB 0.765 63.887 63.200 -0.131 0.000 1.100 62 S HN 0.639 nan 8.310 nan 0.000 0.465 63 R N 1.303 121.726 120.500 -0.128 0.000 2.502 63 R HA 0.208 4.549 4.340 0.000 0.000 0.292 63 R C -2.553 173.679 176.300 -0.113 0.000 0.998 63 R CA -0.549 55.486 56.100 -0.107 0.000 1.056 63 R CB -0.865 29.389 30.300 -0.076 0.000 0.939 63 R HN 0.467 nan 8.270 nan 0.000 0.411 64 P HA -0.135 nan 4.420 nan 0.000 0.266 64 P C 0.025 177.263 177.300 -0.102 0.000 1.162 64 P CA 0.706 63.751 63.100 -0.092 0.000 0.758 64 P CB 0.294 31.953 31.700 -0.068 0.000 0.774 65 I N -0.015 120.490 120.570 -0.108 0.000 4.338 65 I HA 0.115 4.285 4.170 0.000 0.000 0.329 65 I C 0.265 176.320 176.117 -0.103 0.000 1.378 65 I CA 0.178 61.382 61.300 -0.160 0.000 1.170 65 I CB 0.345 38.170 38.000 -0.292 0.000 1.206 65 I HN 0.516 nan 8.210 nan 0.000 0.432 66 S N -0.330 115.335 115.700 -0.058 0.000 2.703 66 S HA 0.129 4.599 4.470 0.000 0.000 0.270 66 S C -0.779 173.811 174.600 -0.016 0.000 0.972 66 S CA -1.038 57.144 58.200 -0.030 0.000 0.949 66 S CB 1.315 64.506 63.200 -0.015 0.000 1.209 66 S HN 0.114 nan 8.310 nan 0.000 0.464 67 K N 0.267 120.663 120.400 -0.007 0.000 2.188 67 K HA 0.303 4.624 4.320 0.000 0.000 0.246 67 K C 0.366 176.972 176.600 0.009 0.000 1.026 67 K CA 0.055 56.341 56.287 -0.002 0.000 0.871 67 K CB 0.057 32.556 32.500 -0.001 0.000 1.042 67 K HN 0.838 nan 8.250 nan 0.000 0.509 68 R N 1.296 121.804 120.500 0.012 0.000 2.470 68 R HA -0.230 4.110 4.340 0.000 0.000 0.230 68 R C -1.301 175.028 176.300 0.048 0.000 0.785 68 R CA 1.839 57.953 56.100 0.024 0.000 0.566 68 R CB -1.248 29.060 30.300 0.013 0.000 1.388 68 R HN 0.610 nan 8.270 nan 0.000 0.534 69 K N 1.653 122.093 120.400 0.067 0.000 2.140 69 K HA 0.070 4.390 4.320 0.000 0.000 0.354 69 K C -1.219 175.420 176.600 0.064 0.000 1.721 69 K CA -0.547 55.797 56.287 0.094 0.000 1.026 69 K CB 0.218 32.753 32.500 0.059 0.000 1.398 69 K HN 0.264 nan 8.250 nan 0.000 0.449 70 R N 2.365 122.931 120.500 0.110 0.000 2.734 70 R HA 0.349 4.689 4.340 0.000 0.000 0.395 70 R C -1.522 174.565 176.300 -0.355 0.000 1.096 70 R CA -0.098 55.936 56.100 -0.110 0.000 1.071 70 R CB 0.255 30.438 30.300 -0.196 0.000 1.348 70 R HN 0.254 nan 8.270 nan 0.000 0.600 71 F N -0.056 119.919 119.950 0.041 0.000 3.034 71 F HA 0.401 4.928 4.527 0.000 0.000 0.371 71 F C 0.247 176.065 175.800 0.030 0.000 1.233 71 F CA -0.783 57.233 58.000 0.027 0.000 1.134 71 F CB 1.104 40.123 39.000 0.031 0.000 1.495 71 F HN -0.221 nan 8.300 nan 0.000 0.563 72 R N 1.233 121.819 120.500 0.144 0.000 2.623 72 R HA 0.262 4.602 4.340 0.000 0.000 0.271 72 R C -0.260 176.085 176.300 0.074 0.000 1.043 72 R CA -0.353 55.829 56.100 0.136 0.000 1.083 72 R CB 1.382 31.741 30.300 0.099 0.000 0.974 72 R HN 0.406 nan 8.270 nan 0.000 0.436 73 V N 5.986 125.887 119.914 -0.021 0.000 2.455 73 V HA -0.038 4.082 4.120 0.000 0.000 0.273 73 V C 1.179 177.162 176.094 -0.185 0.000 1.045 73 V CA -0.149 62.039 62.300 -0.186 0.000 0.976 73 V CB 0.645 32.203 31.823 -0.441 0.000 0.993 73 V HN 0.633 nan 8.190 nan 0.000 0.475 74 L N 6.405 127.546 121.223 -0.137 0.000 1.909 74 L HA 0.232 4.572 4.340 0.000 0.000 0.216 74 L C 1.071 177.916 176.870 -0.043 0.000 1.097 74 L CA 1.936 56.737 54.840 -0.065 0.000 0.777 74 L CB -0.380 41.657 42.059 -0.036 0.000 0.887 74 L HN 1.008 nan 8.230 nan 0.000 0.432 75 R N -1.408 119.073 120.500 -0.032 0.000 2.739 75 R HA 0.492 4.832 4.340 0.000 0.000 0.271 75 R C -1.094 175.281 176.300 0.125 0.000 1.010 75 R CA -0.763 55.395 56.100 0.097 0.000 0.897 75 R CB 0.363 30.712 30.300 0.082 0.000 1.236 75 R HN 0.027 nan 8.270 nan 0.000 0.466 76 L N 1.952 123.344 121.223 0.281 0.000 2.455 76 L HA 0.178 4.518 4.340 0.000 0.000 0.272 76 L C 0.129 177.062 176.870 0.104 0.000 1.174 76 L CA 0.398 55.384 54.840 0.244 0.000 0.869 76 L CB 1.312 43.494 42.059 0.206 0.000 1.130 76 L HN 0.721 nan 8.230 nan 0.000 0.474 77 V N 3.142 123.098 119.914 0.071 0.000 2.521 77 V HA 0.142 4.262 4.120 0.000 0.000 0.239 77 V C 0.186 176.301 176.094 0.034 0.000 1.053 77 V CA 0.938 63.261 62.300 0.037 0.000 1.073 77 V CB -0.373 31.460 31.823 0.016 0.000 0.746 77 V HN 0.919 nan 8.190 nan 0.000 0.476 78 E N -0.312 119.911 120.200 0.038 0.000 2.313 78 E HA 0.354 4.704 4.350 0.000 0.000 0.280 78 E C -0.975 175.646 176.600 0.036 0.000 0.898 78 E CA -0.283 56.135 56.400 0.030 0.000 0.803 78 E CB 1.642 31.354 29.700 0.021 0.000 1.286 78 E HN 0.017 nan 8.360 nan 0.000 0.401 79 S N 2.792 118.509 115.700 0.030 0.000 2.488 79 S HA 0.565 5.035 4.470 0.000 0.000 0.278 79 S C 0.646 175.260 174.600 0.022 0.000 1.259 79 S CA 1.227 59.443 58.200 0.026 0.000 1.061 79 S CB -0.020 63.186 63.200 0.011 0.000 0.910 79 S HN 1.127 nan 8.310 nan 0.000 0.491 80 G N 4.164 112.980 108.800 0.027 0.000 2.512 80 G HA2 -0.083 3.878 3.960 0.000 0.000 0.210 80 G HA3 -0.083 3.878 3.960 0.000 0.000 0.210 80 G C -0.721 174.196 174.900 0.028 0.000 1.295 80 G CA -0.356 44.759 45.100 0.024 0.000 0.934 80 G HN 1.084 nan 8.290 nan 0.000 0.554 81 R N -1.792 118.723 120.500 0.024 0.000 2.950 81 R HA -0.099 4.241 4.340 0.000 0.000 0.270 81 R C 1.101 177.419 176.300 0.031 0.000 1.034 81 R CA 0.801 56.916 56.100 0.025 0.000 0.668 81 R CB -1.889 28.426 30.300 0.025 0.000 1.350 81 R HN 0.541 nan 8.270 nan 0.000 0.384 82 M N 0.409 120.026 119.600 0.028 0.000 2.595 82 M HA -0.054 4.426 4.480 0.000 0.000 0.248 82 M C 1.911 178.229 176.300 0.030 0.000 1.119 82 M CA 1.284 56.604 55.300 0.032 0.000 1.079 82 M CB -0.570 32.046 32.600 0.026 0.000 1.472 82 M HN 0.374 nan 8.290 nan 0.000 0.501 83 D N 0.650 121.065 120.400 0.025 0.000 2.178 83 D HA -0.154 4.486 4.640 0.000 0.000 0.202 83 D C 1.835 178.152 176.300 0.029 0.000 0.974 83 D CA 1.035 55.048 54.000 0.021 0.000 0.841 83 D CB -0.556 40.253 40.800 0.016 0.000 0.953 83 D HN 0.369 nan 8.370 nan 0.000 0.478 84 L N 0.411 121.657 121.223 0.037 0.000 2.179 84 L HA -0.036 4.304 4.340 0.000 0.000 0.208 84 L C 2.748 179.666 176.870 0.080 0.000 1.096 84 L CA 0.309 55.179 54.840 0.049 0.000 0.779 84 L CB -0.214 41.870 42.059 0.042 0.000 0.922 84 L HN -0.088 nan 8.230 nan 0.000 0.443 85 V N -0.522 119.442 119.914 0.083 0.000 2.453 85 V HA -0.165 3.955 4.120 0.000 0.000 0.247 85 V C 2.530 178.682 176.094 0.097 0.000 1.048 85 V CA 1.314 63.691 62.300 0.128 0.000 1.049 85 V CB -0.390 31.497 31.823 0.106 0.000 0.672 85 V HN 0.377 nan 8.190 nan 0.000 0.457 86 E N 0.388 120.616 120.200 0.048 0.000 2.085 86 E HA -0.201 4.150 4.350 0.000 0.000 0.194 86 E C 2.295 178.897 176.600 0.004 0.000 0.994 86 E CA 1.026 57.431 56.400 0.010 0.000 0.801 86 E CB -0.189 29.513 29.700 0.004 0.000 0.743 86 E HN 0.494 nan 8.360 nan 0.000 0.453 87 K N 0.522 120.943 120.400 0.035 0.000 1.988 87 K HA -0.221 4.099 4.320 0.000 0.000 0.221 87 K C 2.214 178.850 176.600 0.060 0.000 1.053 87 K CA 1.508 57.819 56.287 0.040 0.000 0.959 87 K CB -1.238 31.299 32.500 0.061 0.000 0.728 87 K HN 0.233 nan 8.250 nan 0.000 0.447 88 Y N 2.034 122.335 120.300 0.002 0.000 2.114 88 Y HA -0.214 4.337 4.550 0.000 0.000 0.282 88 Y C 2.219 178.123 175.900 0.006 0.000 1.165 88 Y CA 1.311 59.418 58.100 0.012 0.000 1.148 88 Y CB -0.725 37.751 38.460 0.025 0.000 0.972 88 Y HN 0.008 nan 8.280 nan 0.000 0.504 89 L N -0.484 120.534 121.223 -0.340 0.000 1.971 89 L HA -0.308 4.032 4.340 0.000 0.000 0.215 89 L C 2.496 179.190 176.870 -0.293 0.000 1.072 89 L CA 1.606 56.200 54.840 -0.410 0.000 0.758 89 L CB -0.799 41.153 42.059 -0.178 0.000 0.889 89 L HN 0.261 nan 8.230 nan 0.000 0.433 90 I N 0.008 120.472 120.570 -0.176 0.000 2.118 90 I HA -0.332 3.838 4.170 0.000 0.000 0.241 90 I C 2.688 178.677 176.117 -0.214 0.000 1.070 90 I CA 1.706 62.914 61.300 -0.153 0.000 1.327 90 I CB -1.426 36.514 38.000 -0.101 0.000 1.034 90 I HN 0.335 nan 8.210 nan 0.000 0.405 91 R N 0.165 120.536 120.500 -0.215 0.000 2.133 91 R HA -0.228 4.112 4.340 0.000 0.000 0.247 91 R C 2.389 178.354 176.300 -0.558 0.000 1.151 91 R CA 1.716 57.627 56.100 -0.316 0.000 0.971 91 R CB -0.574 29.639 30.300 -0.146 0.000 0.866 91 R HN 0.390 nan 8.270 nan 0.000 0.447 92 R N 1.008 121.307 120.500 -0.334 0.000 2.096 92 R HA -0.170 4.170 4.340 0.000 0.000 0.235 92 R C 2.288 178.526 176.300 -0.103 0.000 1.127 92 R CA 1.580 57.603 56.100 -0.128 0.000 0.968 92 R CB -0.040 30.138 30.300 -0.203 0.000 0.861 92 R HN 0.333 nan 8.270 nan 0.000 0.440 93 Q N 0.321 120.016 119.800 -0.175 0.000 1.965 93 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 93 Q C 1.502 177.432 176.000 -0.117 0.000 0.981 93 Q CA 1.986 57.725 55.803 -0.105 0.000 0.834 93 Q CB -0.077 28.599 28.738 -0.103 0.000 0.900 93 Q HN 0.341 nan 8.270 nan 0.000 0.426 94 N N -0.018 118.561 118.700 -0.203 0.000 2.165 94 N HA -0.248 4.492 4.740 0.000 0.000 0.198 94 N C 1.393 176.834 175.510 -0.115 0.000 0.999 94 N CA 1.711 54.649 53.050 -0.186 0.000 0.893 94 N CB -0.753 37.578 38.487 -0.260 0.000 1.025 94 N HN 0.376 nan 8.380 nan 0.000 0.456 95 Y N 1.182 121.472 120.300 -0.016 0.000 2.228 95 Y HA -0.186 4.364 4.550 0.000 0.000 0.285 95 Y C 2.264 178.159 175.900 -0.008 0.000 1.178 95 Y CA 0.839 58.934 58.100 -0.009 0.000 1.202 95 Y CB -0.694 37.761 38.460 -0.007 0.000 0.974 95 Y HN 0.281 nan 8.280 nan 0.000 0.527 96 E N -0.210 120.065 120.200 0.125 0.000 2.049 96 E HA -0.230 4.120 4.350 0.000 0.000 0.198 96 E C 2.276 178.907 176.600 0.050 0.000 1.007 96 E CA 2.080 58.522 56.400 0.071 0.000 0.809 96 E CB -0.249 29.472 29.700 0.036 0.000 0.749 96 E HN 0.527 nan 8.360 nan 0.000 0.450 97 S N 0.258 115.977 115.700 0.032 0.000 2.515 97 S HA -0.027 4.443 4.470 0.000 0.000 0.231 97 S C 1.836 176.457 174.600 0.035 0.000 0.987 97 S CA 0.427 58.640 58.200 0.022 0.000 0.936 97 S CB -0.147 63.056 63.200 0.004 0.000 0.766 97 S HN 0.173 nan 8.310 nan 0.000 0.528 98 L N 2.142 123.403 121.223 0.063 0.000 2.418 98 L HA 0.087 4.427 4.340 0.000 0.000 0.218 98 L C 1.609 178.519 176.870 0.066 0.000 1.125 98 L CA 0.225 55.113 54.840 0.080 0.000 0.835 98 L CB -0.643 41.507 42.059 0.152 0.000 0.953 98 L HN 0.427 nan 8.230 nan 0.000 0.454 99 S N -0.229 115.506 115.700 0.059 0.000 2.612 99 S HA 0.023 4.493 4.470 0.000 0.000 0.253 99 S C 0.655 175.271 174.600 0.027 0.000 1.346 99 S CA -0.570 57.653 58.200 0.038 0.000 0.976 99 S CB 0.335 63.554 63.200 0.032 0.000 0.949 99 S HN 0.004 nan 8.310 nan 0.000 0.584 100 K N 1.666 122.077 120.400 0.019 0.000 2.686 100 K HA 0.173 4.493 4.320 0.000 0.000 0.244 100 K C 0.402 177.010 176.600 0.013 0.000 1.262 100 K CA 0.357 56.653 56.287 0.015 0.000 1.199 100 K CB -1.239 31.267 32.500 0.011 0.000 1.428 100 K HN 0.601 nan 8.250 nan 0.000 0.247 101 R N 0.000 120.509 120.500 0.015 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.108 56.100 0.012 0.000 0.921 101 R CB 0.000 30.308 30.300 0.013 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535