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 2vqe_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 0.000 177.289 177.300 -0.018 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 3 K N 1.405 121.789 120.400 -0.027 0.000 2.405 3 K HA 0.060 4.380 4.320 -0.000 0.000 0.276 3 K C 0.525 177.116 176.600 -0.014 0.000 1.099 3 K CA -0.022 56.240 56.287 -0.041 0.000 1.120 3 K CB 0.411 32.879 32.500 -0.054 0.000 0.877 3 K HN 0.325 nan 8.250 nan 0.000 0.472 4 K N 2.362 122.764 120.400 0.003 0.000 2.489 4 K HA -0.013 4.307 4.320 -0.000 0.000 0.278 4 K C -0.794 175.855 176.600 0.082 0.000 1.000 4 K CA 0.106 56.421 56.287 0.048 0.000 1.012 4 K CB 0.591 33.144 32.500 0.089 0.000 0.903 4 K HN 0.259 nan 8.250 nan 0.000 0.485 5 V N 6.211 126.150 119.914 0.042 0.000 2.495 5 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 5 V C -0.330 175.744 176.094 -0.034 0.000 1.031 5 V CA -0.860 61.454 62.300 0.023 0.000 0.871 5 V CB 1.163 32.989 31.823 0.004 0.000 0.988 5 V HN 0.679 nan 8.190 nan 0.000 0.432 6 L N 3.079 124.240 121.223 -0.104 0.000 2.354 6 L HA 0.727 5.067 4.340 -0.000 0.000 0.264 6 L C -0.202 176.573 176.870 -0.160 0.000 1.008 6 L CA -0.447 54.285 54.840 -0.179 0.000 0.819 6 L CB 2.749 44.569 42.059 -0.397 0.000 1.339 6 L HN 0.554 nan 8.230 nan 0.000 0.420 7 T N 0.517 115.001 114.554 -0.116 0.000 2.855 7 T HA 0.809 5.159 4.350 -0.000 0.000 0.281 7 T C 0.005 174.653 174.700 -0.087 0.000 1.007 7 T CA -0.537 61.510 62.100 -0.090 0.000 1.009 7 T CB 2.032 70.870 68.868 -0.051 0.000 0.983 7 T HN 0.879 nan 8.240 nan 0.000 0.455 8 G N 0.483 109.232 108.800 -0.085 0.000 2.554 8 G HA2 0.577 4.537 3.960 -0.000 0.000 0.306 8 G HA3 0.577 4.537 3.960 -0.000 0.000 0.306 8 G C -1.770 173.090 174.900 -0.066 0.000 1.320 8 G CA -0.628 44.430 45.100 -0.069 0.000 0.800 8 G HN 0.721 nan 8.290 nan 0.000 0.481 9 V N 0.026 119.900 119.914 -0.068 0.000 2.513 9 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 9 V C 0.243 176.280 176.094 -0.095 0.000 1.035 9 V CA -0.894 61.365 62.300 -0.068 0.000 0.889 9 V CB 1.593 33.379 31.823 -0.061 0.000 0.988 9 V HN 0.590 nan 8.190 nan 0.000 0.440 10 V N 5.203 125.073 119.914 -0.072 0.000 2.415 10 V HA 0.068 4.188 4.120 -0.000 0.000 0.267 10 V C 1.075 177.109 176.094 -0.100 0.000 1.042 10 V CA 0.603 62.859 62.300 -0.074 0.000 1.000 10 V CB 1.127 32.937 31.823 -0.022 0.000 1.015 10 V HN 0.887 nan 8.190 nan 0.000 0.478 11 V N 1.962 121.769 119.914 -0.178 0.000 3.644 11 V HA 0.424 4.544 4.120 -0.000 0.000 0.267 11 V C 0.615 176.631 176.094 -0.129 0.000 1.277 11 V CA 0.701 62.854 62.300 -0.245 0.000 1.096 11 V CB 0.704 32.107 31.823 -0.699 0.000 0.828 11 V HN 0.683 nan 8.190 nan 0.000 0.446 12 S N 1.225 116.875 115.700 -0.084 0.000 2.537 12 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 12 S C -1.331 173.268 174.600 -0.002 0.000 1.142 12 S CA 0.198 58.387 58.200 -0.018 0.000 0.870 12 S CB 2.031 65.233 63.200 0.002 0.000 1.112 12 S HN 0.730 nan 8.310 nan 0.000 0.466 13 D N 2.249 122.658 120.400 0.015 0.000 2.881 13 D HA 0.128 4.768 4.640 -0.000 0.000 0.325 13 D C -0.114 176.201 176.300 0.024 0.000 1.621 13 D CA -0.342 53.671 54.000 0.022 0.000 0.785 13 D CB -0.399 40.417 40.800 0.027 0.000 1.233 13 D HN 0.523 nan 8.370 nan 0.000 0.447 14 K N 0.247 120.663 120.400 0.026 0.000 2.522 14 K HA 0.266 4.586 4.320 -0.000 0.000 0.194 14 K C 0.625 177.241 176.600 0.027 0.000 1.026 14 K CA 0.221 56.523 56.287 0.026 0.000 1.119 14 K CB 0.344 32.861 32.500 0.028 0.000 0.856 14 K HN 0.231 nan 8.250 nan 0.000 0.513 15 M N 0.759 120.377 119.600 0.029 0.000 2.578 15 M HA 0.183 4.663 4.480 -0.000 0.000 0.321 15 M C -0.428 175.890 176.300 0.031 0.000 1.182 15 M CA -0.638 54.681 55.300 0.033 0.000 0.965 15 M CB 2.077 34.701 32.600 0.040 0.000 1.694 15 M HN -0.066 nan 8.290 nan 0.000 0.461 16 Q N 1.722 121.542 119.800 0.033 0.000 2.296 16 Q HA 0.183 4.523 4.340 -0.000 0.000 0.262 16 Q C -0.475 175.544 176.000 0.033 0.000 0.981 16 Q CA -0.049 55.771 55.803 0.029 0.000 0.905 16 Q CB 0.457 29.213 28.738 0.031 0.000 1.186 16 Q HN 0.509 nan 8.270 nan 0.000 0.399 17 K N 0.310 120.714 120.400 0.007 0.000 3.020 17 K HA -0.185 4.135 4.320 -0.000 0.000 0.266 17 K C -0.835 175.752 176.600 -0.022 0.000 1.067 17 K CA 0.826 57.087 56.287 -0.044 0.000 0.780 17 K CB -1.664 30.808 32.500 -0.046 0.000 1.220 17 K HN 0.625 nan 8.250 nan 0.000 0.483 18 T N -0.170 114.400 114.554 0.027 0.000 3.032 18 T HA 0.523 4.873 4.350 -0.000 0.000 0.312 18 T C -0.490 174.235 174.700 0.043 0.000 1.078 18 T CA -0.602 61.534 62.100 0.059 0.000 1.028 18 T CB 2.310 71.228 68.868 0.084 0.000 1.091 18 T HN 0.180 nan 8.240 nan 0.000 0.457 19 V N -0.123 119.813 119.914 0.037 0.000 2.914 19 V HA 0.883 5.003 4.120 -0.000 0.000 0.314 19 V C -0.365 175.731 176.094 0.005 0.000 1.084 19 V CA -0.915 61.395 62.300 0.017 0.000 0.963 19 V CB 2.001 33.831 31.823 0.011 0.000 1.025 19 V HN 0.821 nan 8.190 nan 0.000 0.432 20 T N 2.653 117.195 114.554 -0.020 0.000 2.749 20 T HA 0.632 4.982 4.350 -0.000 0.000 0.287 20 T C -0.302 174.348 174.700 -0.082 0.000 0.970 20 T CA -0.281 61.794 62.100 -0.043 0.000 0.980 20 T CB 1.167 69.996 68.868 -0.065 0.000 0.924 20 T HN 0.707 nan 8.240 nan 0.000 0.456 21 V N 4.786 124.666 119.914 -0.057 0.000 2.384 21 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 21 V C -0.281 175.784 176.094 -0.049 0.000 1.020 21 V CA -0.974 61.282 62.300 -0.073 0.000 0.850 21 V CB 1.505 33.279 31.823 -0.083 0.000 0.987 21 V HN 0.658 nan 8.190 nan 0.000 0.436 22 L N 7.242 128.404 121.223 -0.103 0.000 2.260 22 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 22 L C -0.319 176.539 176.870 -0.019 0.000 1.057 22 L CA 0.310 55.101 54.840 -0.082 0.000 0.811 22 L CB 1.238 43.200 42.059 -0.163 0.000 1.184 22 L HN 0.454 nan 8.230 nan 0.000 0.429 23 V N 5.747 125.690 119.914 0.048 0.000 2.384 23 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 23 V C 0.159 176.291 176.094 0.064 0.000 1.020 23 V CA -0.750 61.581 62.300 0.051 0.000 0.850 23 V CB 1.364 33.236 31.823 0.081 0.000 0.987 23 V HN 0.746 nan 8.190 nan 0.000 0.436 24 E N 4.614 124.840 120.200 0.043 0.000 2.254 24 E HA 0.770 5.120 4.350 -0.000 0.000 0.261 24 E C -0.409 176.234 176.600 0.071 0.000 1.051 24 E CA -0.841 55.594 56.400 0.058 0.000 0.902 24 E CB 2.034 31.759 29.700 0.042 0.000 1.168 24 E HN 0.741 nan 8.360 nan 0.000 0.423 25 R N 0.123 120.684 120.500 0.101 0.000 2.692 25 R HA 0.394 4.734 4.340 -0.000 0.000 0.269 25 R C -1.280 175.117 176.300 0.162 0.000 1.030 25 R CA -0.867 55.312 56.100 0.133 0.000 0.882 25 R CB 1.350 31.747 30.300 0.162 0.000 1.250 25 R HN 0.407 nan 8.270 nan 0.000 0.465 26 Q N 1.334 121.232 119.800 0.163 0.000 2.394 26 Q HA 0.669 5.009 4.340 -0.000 0.000 0.273 26 Q C -1.349 174.777 176.000 0.210 0.000 1.089 26 Q CA -0.953 54.898 55.803 0.080 0.000 0.812 26 Q CB 2.772 31.517 28.738 0.012 0.000 1.353 26 Q HN 0.617 nan 8.270 nan 0.000 0.438 27 F N -1.878 118.087 119.950 0.025 0.000 2.770 27 F HA 0.607 5.134 4.527 -0.000 0.000 0.313 27 F C -3.088 172.733 175.800 0.035 0.000 1.154 27 F CA -2.469 55.544 58.000 0.021 0.000 0.923 27 F CB 0.730 39.734 39.000 0.006 0.000 1.301 27 F HN 0.220 nan 8.300 nan 0.000 0.449 28 P HA 0.052 nan 4.420 nan 0.000 0.282 28 P C -0.686 176.753 177.300 0.233 0.000 1.262 28 P CA 0.279 63.461 63.100 0.138 0.000 0.773 28 P CB 0.718 32.499 31.700 0.135 0.000 0.879 29 H N 7.254 126.358 119.070 0.055 0.000 3.070 29 H HA 0.004 4.560 4.556 -0.000 0.000 0.313 29 H C -1.090 174.286 175.328 0.079 0.000 0.997 29 H CA -0.947 55.162 56.048 0.102 0.000 1.438 29 H CB 0.612 30.414 29.762 0.068 0.000 1.455 29 H HN 0.308 nan 8.280 nan 0.000 0.575 30 P HA -0.200 nan 4.420 nan 0.000 0.218 30 P C 1.316 178.647 177.300 0.052 0.000 1.146 30 P CA 0.992 64.091 63.100 -0.001 0.000 0.820 30 P CB 0.459 32.094 31.700 -0.109 0.000 0.778 31 L N -3.093 118.224 121.223 0.156 0.000 2.653 31 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 31 L C 1.932 178.734 176.870 -0.114 0.000 1.055 31 L CA 0.687 55.462 54.840 -0.107 0.000 0.880 31 L CB -0.254 41.559 42.059 -0.410 0.000 1.195 31 L HN -0.225 nan 8.230 nan 0.000 0.492 32 Y N -0.956 119.419 120.300 0.126 0.000 2.485 32 Y HA 0.372 4.922 4.550 -0.000 0.000 0.260 32 Y C 1.929 177.827 175.900 -0.002 0.000 1.173 32 Y CA -0.041 58.005 58.100 -0.090 0.000 1.252 32 Y CB 0.387 38.602 38.460 -0.408 0.000 1.123 32 Y HN 0.262 nan 8.280 nan 0.000 0.524 33 G N 1.321 110.237 108.800 0.193 0.000 3.327 33 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.227 33 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.227 33 G C 0.657 175.623 174.900 0.109 0.000 1.287 33 G CA 0.706 45.887 45.100 0.135 0.000 0.953 33 G HN 0.388 nan 8.290 nan 0.000 0.549 34 K N 1.234 121.688 120.400 0.089 0.000 2.547 34 K HA 0.117 4.437 4.320 -0.000 0.000 0.275 34 K C 0.435 177.044 176.600 0.015 0.000 1.001 34 K CA 0.372 56.684 56.287 0.041 0.000 1.111 34 K CB 0.091 32.604 32.500 0.023 0.000 0.832 34 K HN 0.266 nan 8.250 nan 0.000 0.485 35 V N 7.495 127.397 119.914 -0.020 0.000 2.446 35 V HA 0.066 4.186 4.120 -0.000 0.000 0.276 35 V C 0.622 176.631 176.094 -0.141 0.000 1.030 35 V CA -0.043 62.210 62.300 -0.079 0.000 1.033 35 V CB -0.241 31.553 31.823 -0.048 0.000 0.993 35 V HN 0.588 nan 8.190 nan 0.000 0.477 36 I N 2.367 122.753 120.570 -0.307 0.000 2.707 36 I HA 0.660 4.830 4.170 -0.000 0.000 0.309 36 I C -0.221 175.651 176.117 -0.407 0.000 1.001 36 I CA -0.934 60.174 61.300 -0.320 0.000 1.129 36 I CB 1.778 39.581 38.000 -0.329 0.000 1.308 36 I HN 0.500 nan 8.210 nan 0.000 0.466 37 K N 4.585 124.859 120.400 -0.210 0.000 2.527 37 K HA 0.448 4.768 4.320 -0.000 0.000 0.240 37 K C -1.001 175.591 176.600 -0.014 0.000 0.989 37 K CA -0.575 55.648 56.287 -0.106 0.000 0.985 37 K CB 1.198 33.671 32.500 -0.044 0.000 1.221 37 K HN 0.747 nan 8.250 nan 0.000 0.458 38 R N 0.853 121.394 120.500 0.069 0.000 2.596 38 R HA 0.409 4.749 4.340 -0.000 0.000 0.267 38 R C -0.722 175.656 176.300 0.130 0.000 1.026 38 R CA -0.022 56.161 56.100 0.138 0.000 1.087 38 R CB 1.445 31.896 30.300 0.252 0.000 1.132 38 R HN 0.765 nan 8.270 nan 0.000 0.531 39 S N 0.580 116.340 115.700 0.100 0.000 2.618 39 S HA 0.623 5.093 4.470 -0.000 0.000 0.277 39 S C -1.383 173.245 174.600 0.046 0.000 1.138 39 S CA -0.962 57.285 58.200 0.079 0.000 0.844 39 S CB 2.043 65.284 63.200 0.068 0.000 1.127 39 S HN 0.518 nan 8.310 nan 0.000 0.474 40 K N 0.428 120.838 120.400 0.016 0.000 2.527 40 K HA 0.429 4.749 4.320 -0.000 0.000 0.260 40 K C -1.689 174.812 176.600 -0.165 0.000 0.937 40 K CA -0.627 55.599 56.287 -0.101 0.000 0.826 40 K CB 1.906 34.285 32.500 -0.202 0.000 1.359 40 K HN 0.752 nan 8.250 nan 0.000 0.434 41 K N 2.451 122.707 120.400 -0.242 0.000 2.130 41 K HA 0.327 4.647 4.320 -0.000 0.000 0.268 41 K C -1.296 175.077 176.600 -0.379 0.000 0.983 41 K CA -0.614 55.554 56.287 -0.200 0.000 0.893 41 K CB 0.994 33.426 32.500 -0.113 0.000 1.066 41 K HN 0.363 nan 8.250 nan 0.000 0.450 42 Y N 1.498 121.718 120.300 -0.134 0.000 2.409 42 Y HA 0.314 4.864 4.550 -0.000 0.000 0.343 42 Y C -0.175 175.679 175.900 -0.075 0.000 0.973 42 Y CA -0.954 57.064 58.100 -0.138 0.000 1.064 42 Y CB 1.364 39.621 38.460 -0.338 0.000 1.207 42 Y HN 0.223 nan 8.280 nan 0.000 0.452 43 L N 3.924 125.229 121.223 0.137 0.000 2.268 43 L HA 0.646 4.986 4.340 -0.000 0.000 0.289 43 L C 0.075 177.042 176.870 0.161 0.000 1.064 43 L CA -0.579 54.327 54.840 0.110 0.000 0.824 43 L CB 0.354 42.470 42.059 0.094 0.000 1.202 43 L HN 0.726 nan 8.230 nan 0.000 0.433 44 A N 2.319 125.211 122.820 0.120 0.000 2.312 44 A HA 0.439 4.759 4.320 -0.000 0.000 0.328 44 A C -0.761 176.913 177.584 0.150 0.000 1.158 44 A CA -0.565 51.557 52.037 0.141 0.000 0.821 44 A CB 0.645 19.674 19.000 0.048 0.000 1.170 44 A HN 0.698 nan 8.150 nan 0.000 0.490 45 H N 0.741 119.847 119.070 0.060 0.000 2.767 45 H HA 0.383 4.939 4.556 -0.000 0.000 0.316 45 H C -1.039 174.322 175.328 0.055 0.000 1.059 45 H CA 0.540 56.619 56.048 0.052 0.000 1.461 45 H CB 0.733 30.523 29.762 0.047 0.000 1.475 45 H HN 0.538 nan 8.280 nan 0.000 0.531 46 D N 7.178 127.417 120.400 -0.268 0.000 2.552 46 D HA 0.153 4.793 4.640 -0.000 0.000 0.285 46 D C -1.983 174.164 176.300 -0.256 0.000 1.206 46 D CA -1.998 51.930 54.000 -0.120 0.000 0.826 46 D CB 0.882 41.724 40.800 0.072 0.000 1.179 46 D HN 0.366 nan 8.370 nan 0.000 0.508 47 P HA -0.156 nan 4.420 nan 0.000 0.216 47 P C 0.683 177.923 177.300 -0.100 0.000 1.150 47 P CA 1.066 63.995 63.100 -0.285 0.000 0.837 47 P CB 0.493 32.083 31.700 -0.183 0.000 0.786 48 E N -0.488 119.674 120.200 -0.063 0.000 2.489 48 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 48 E C 0.125 176.696 176.600 -0.048 0.000 1.057 48 E CA -0.127 56.245 56.400 -0.046 0.000 0.866 48 E CB -0.256 29.415 29.700 -0.049 0.000 0.916 48 E HN 0.163 nan 8.360 nan 0.000 0.500 49 E N -0.019 120.160 120.200 -0.035 0.000 2.586 49 E HA -0.305 4.045 4.350 -0.000 0.000 0.259 49 E C 0.852 177.424 176.600 -0.046 0.000 1.107 49 E CA 0.738 57.127 56.400 -0.018 0.000 0.754 49 E CB -1.175 28.513 29.700 -0.020 0.000 1.335 49 E HN 0.345 nan 8.360 nan 0.000 0.411 50 K N -0.434 119.909 120.400 -0.095 0.000 2.155 50 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 50 K C 0.362 176.709 176.600 -0.422 0.000 1.052 50 K CA 0.895 57.006 56.287 -0.294 0.000 0.948 50 K CB 0.205 32.429 32.500 -0.460 0.000 0.728 50 K HN 0.063 nan 8.250 nan 0.000 0.448 51 Y N 1.003 121.286 120.300 -0.028 0.000 2.323 51 Y HA 0.291 4.841 4.550 -0.000 0.000 0.331 51 Y C 0.027 175.914 175.900 -0.021 0.000 1.092 51 Y CA -0.816 57.270 58.100 -0.023 0.000 1.150 51 Y CB 1.315 39.762 38.460 -0.023 0.000 1.200 51 Y HN -0.239 nan 8.280 nan 0.000 0.472 52 K N 1.432 121.892 120.400 0.102 0.000 2.238 52 K HA 0.472 4.792 4.320 -0.000 0.000 0.239 52 K C -1.361 175.271 176.600 0.054 0.000 0.987 52 K CA -1.091 55.228 56.287 0.054 0.000 0.857 52 K CB 1.111 33.622 32.500 0.018 0.000 1.154 52 K HN 0.500 nan 8.250 nan 0.000 0.439 53 L N 1.450 122.691 121.223 0.031 0.000 2.559 53 L HA 0.198 4.538 4.340 -0.000 0.000 0.274 53 L C 1.000 177.880 176.870 0.017 0.000 1.205 53 L CA 2.134 56.985 54.840 0.018 0.000 0.907 53 L CB -0.296 41.772 42.059 0.015 0.000 1.153 53 L HN 0.852 nan 8.230 nan 0.000 0.490 54 G N 2.298 111.103 108.800 0.009 0.000 2.179 54 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 54 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 54 G C -0.030 174.880 174.900 0.017 0.000 0.990 54 G CA 0.007 45.112 45.100 0.009 0.000 0.646 54 G HN 0.617 nan 8.290 nan 0.000 0.517 55 D N 0.503 120.922 120.400 0.032 0.000 2.256 55 D HA 0.476 5.116 4.640 -0.000 0.000 0.250 55 D C 0.319 176.632 176.300 0.021 0.000 1.093 55 D CA -0.130 53.901 54.000 0.051 0.000 0.882 55 D CB 2.179 43.055 40.800 0.127 0.000 1.185 55 D HN 0.070 nan 8.370 nan 0.000 0.437 56 V N 2.962 122.886 119.914 0.017 0.000 2.348 56 V HA 0.233 4.353 4.120 -0.000 0.000 0.270 56 V C 0.516 176.603 176.094 -0.013 0.000 1.037 56 V CA -0.493 61.802 62.300 -0.009 0.000 0.872 56 V CB 1.032 32.852 31.823 -0.005 0.000 1.002 56 V HN 0.365 nan 8.190 nan 0.000 0.464 57 V N 2.135 122.014 119.914 -0.059 0.000 3.046 57 V HA 0.698 4.817 4.120 -0.000 0.000 0.316 57 V C -0.256 175.773 176.094 -0.108 0.000 1.104 57 V CA -0.973 61.268 62.300 -0.097 0.000 1.006 57 V CB 2.112 33.793 31.823 -0.237 0.000 1.058 57 V HN 0.725 nan 8.190 nan 0.000 0.440 58 E N 1.593 121.733 120.200 -0.100 0.000 2.283 58 E HA 0.574 4.924 4.350 -0.000 0.000 0.271 58 E C -1.276 175.255 176.600 -0.115 0.000 1.031 58 E CA -0.723 55.625 56.400 -0.086 0.000 0.868 58 E CB 1.950 31.623 29.700 -0.045 0.000 1.094 58 E HN 0.473 nan 8.360 nan 0.000 0.401 59 I N 2.449 122.957 120.570 -0.103 0.000 2.647 59 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 59 I C -0.357 175.810 176.117 0.083 0.000 1.078 59 I CA -0.678 60.586 61.300 -0.062 0.000 1.048 59 I CB 1.744 39.606 38.000 -0.230 0.000 1.239 59 I HN 0.527 nan 8.210 nan 0.000 0.421 60 I N 4.048 124.728 120.570 0.184 0.000 2.545 60 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 60 I C 0.333 176.462 176.117 0.019 0.000 1.040 60 I CA -0.586 60.799 61.300 0.142 0.000 1.068 60 I CB 1.834 39.854 38.000 0.034 0.000 1.251 60 I HN 0.687 nan 8.210 nan 0.000 0.424 61 E N 5.277 125.368 120.200 -0.180 0.000 2.652 61 E HA 0.049 4.399 4.350 -0.000 0.000 0.255 61 E C -1.110 175.251 176.600 -0.399 0.000 0.952 61 E CA 0.478 56.482 56.400 -0.661 0.000 0.947 61 E CB 0.549 30.033 29.700 -0.360 0.000 0.912 61 E HN 0.613 nan 8.360 nan 0.000 0.489 62 S N 3.747 119.176 115.700 -0.451 0.000 2.740 62 S HA 0.406 4.876 4.470 -0.000 0.000 0.300 62 S C -0.655 173.824 174.600 -0.201 0.000 1.147 62 S CA -0.977 57.084 58.200 -0.232 0.000 0.871 62 S CB 1.384 64.496 63.200 -0.147 0.000 1.173 62 S HN 0.606 nan 8.310 nan 0.000 0.510 63 R N 1.371 121.791 120.500 -0.133 0.000 2.438 63 R HA 0.252 4.592 4.340 -0.000 0.000 0.287 63 R C -2.768 173.465 176.300 -0.111 0.000 1.077 63 R CA -1.368 54.668 56.100 -0.108 0.000 1.034 63 R CB -0.208 30.044 30.300 -0.081 0.000 0.993 63 R HN 0.253 nan 8.270 nan 0.000 0.459 64 P HA -0.111 nan 4.420 nan 0.000 0.261 64 P C -0.109 177.133 177.300 -0.096 0.000 1.165 64 P CA 0.395 63.448 63.100 -0.079 0.000 0.759 64 P CB 0.353 32.020 31.700 -0.054 0.000 0.772 65 I N 0.817 121.323 120.570 -0.107 0.000 3.616 65 I HA 0.053 4.223 4.170 -0.000 0.000 0.296 65 I C 1.036 177.101 176.117 -0.087 0.000 1.226 65 I CA 1.056 62.255 61.300 -0.167 0.000 1.394 65 I CB -0.091 37.723 38.000 -0.311 0.000 1.171 65 I HN 0.427 nan 8.210 nan 0.000 0.442 66 S N -1.131 114.545 115.700 -0.040 0.000 2.703 66 S HA 0.407 4.877 4.470 -0.000 0.000 0.273 66 S C -0.614 173.989 174.600 0.004 0.000 1.178 66 S CA -1.018 57.177 58.200 -0.009 0.000 0.838 66 S CB 1.531 64.738 63.200 0.013 0.000 1.178 66 S HN 0.045 nan 8.310 nan 0.000 0.494 67 K N -0.050 120.358 120.400 0.012 0.000 2.180 67 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 67 K C 0.277 176.896 176.600 0.032 0.000 1.014 67 K CA -0.043 56.255 56.287 0.017 0.000 0.913 67 K CB 0.189 32.698 32.500 0.016 0.000 1.008 67 K HN 0.803 nan 8.250 nan 0.000 0.490 68 R N 0.926 121.449 120.500 0.038 0.000 3.627 68 R HA -0.198 4.142 4.340 -0.000 0.000 0.281 68 R C -1.335 175.013 176.300 0.081 0.000 1.140 68 R CA 1.817 57.949 56.100 0.052 0.000 0.761 68 R CB -1.622 28.701 30.300 0.039 0.000 1.181 68 R HN 0.676 nan 8.270 nan 0.000 0.472 69 K N -0.078 120.376 120.400 0.090 0.000 2.713 69 K HA 0.265 4.585 4.320 -0.000 0.000 0.304 69 K C -0.927 175.726 176.600 0.087 0.000 1.240 69 K CA -0.646 55.712 56.287 0.117 0.000 1.080 69 K CB 0.461 33.013 32.500 0.086 0.000 1.387 69 K HN 0.090 nan 8.250 nan 0.000 0.527 70 R N 2.214 122.799 120.500 0.142 0.000 2.690 70 R HA 0.373 4.713 4.340 -0.000 0.000 0.419 70 R C -1.345 174.809 176.300 -0.244 0.000 1.090 70 R CA -0.107 55.967 56.100 -0.042 0.000 1.064 70 R CB 0.239 30.485 30.300 -0.091 0.000 1.391 70 R HN 0.244 nan 8.270 nan 0.000 0.586 71 F N -0.873 119.092 119.950 0.024 0.000 2.601 71 F HA 0.557 5.084 4.527 -0.000 0.000 0.309 71 F C 0.093 175.905 175.800 0.020 0.000 1.089 71 F CA -0.849 57.149 58.000 -0.004 0.000 0.940 71 F CB 1.956 40.936 39.000 -0.034 0.000 1.273 71 F HN -0.297 nan 8.300 nan 0.000 0.450 72 R N 1.039 121.649 120.500 0.183 0.000 2.686 72 R HA 0.652 4.992 4.340 -0.000 0.000 0.286 72 R C -1.555 174.779 176.300 0.058 0.000 0.969 72 R CA -1.163 55.021 56.100 0.139 0.000 0.898 72 R CB 2.396 32.766 30.300 0.117 0.000 1.183 72 R HN 0.358 nan 8.270 nan 0.000 0.456 73 V N 4.846 124.739 119.914 -0.034 0.000 2.425 73 V HA -0.048 4.072 4.120 -0.000 0.000 0.276 73 V C 1.690 177.720 176.094 -0.106 0.000 1.017 73 V CA 0.411 62.581 62.300 -0.217 0.000 1.062 73 V CB 0.450 31.885 31.823 -0.646 0.000 0.997 73 V HN 0.780 nan 8.190 nan 0.000 0.476 74 L N 5.537 126.717 121.223 -0.072 0.000 2.005 74 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 74 L C 1.257 178.146 176.870 0.032 0.000 1.072 74 L CA 1.512 56.349 54.840 -0.005 0.000 0.744 74 L CB 0.103 42.158 42.059 -0.006 0.000 0.895 74 L HN 0.879 nan 8.230 nan 0.000 0.433 75 R N -1.704 118.803 120.500 0.012 0.000 2.741 75 R HA 0.313 4.653 4.340 -0.000 0.000 0.276 75 R C -1.674 174.697 176.300 0.119 0.000 1.028 75 R CA -0.944 55.224 56.100 0.113 0.000 0.865 75 R CB 0.825 31.172 30.300 0.078 0.000 1.268 75 R HN -0.080 nan 8.270 nan 0.000 0.475 76 L N 1.969 123.330 121.223 0.230 0.000 2.319 76 L HA 0.274 4.614 4.340 -0.000 0.000 0.280 76 L C 0.194 177.116 176.870 0.086 0.000 1.099 76 L CA 0.108 55.067 54.840 0.199 0.000 0.828 76 L CB 1.749 43.935 42.059 0.213 0.000 1.150 76 L HN 0.694 nan 8.230 nan 0.000 0.442 77 V N 3.468 123.413 119.914 0.052 0.000 2.436 77 V HA 0.127 4.247 4.120 -0.000 0.000 0.240 77 V C 0.267 176.377 176.094 0.027 0.000 1.040 77 V CA 1.132 63.449 62.300 0.027 0.000 1.052 77 V CB -0.267 31.561 31.823 0.009 0.000 0.707 77 V HN 0.936 nan 8.190 nan 0.000 0.469 78 E N -0.799 119.418 120.200 0.029 0.000 2.304 78 E HA 0.456 4.806 4.350 -0.000 0.000 0.277 78 E C -0.660 175.957 176.600 0.029 0.000 0.898 78 E CA -0.313 56.101 56.400 0.023 0.000 0.764 78 E CB 1.769 31.478 29.700 0.014 0.000 1.216 78 E HN 0.024 nan 8.360 nan 0.000 0.419 79 S N 2.279 117.994 115.700 0.026 0.000 2.617 79 S HA 0.447 4.917 4.470 -0.000 0.000 0.255 79 S C 0.798 175.410 174.600 0.019 0.000 1.318 79 S CA 0.345 58.560 58.200 0.025 0.000 0.978 79 S CB 0.057 63.266 63.200 0.014 0.000 0.961 79 S HN 1.059 nan 8.310 nan 0.000 0.582 80 G N 1.104 109.914 108.800 0.017 0.000 2.942 80 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.290 80 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.290 80 G C -0.140 174.767 174.900 0.011 0.000 0.295 80 G CA 0.890 45.998 45.100 0.013 0.000 1.201 80 G HN 1.097 nan 8.290 nan 0.000 0.204 81 R N 1.571 122.078 120.500 0.010 0.000 2.595 81 R HA 0.075 4.415 4.340 -0.000 0.000 0.192 81 R C 0.486 176.792 176.300 0.009 0.000 1.319 81 R CA -0.808 55.297 56.100 0.009 0.000 0.796 81 R CB -0.680 29.625 30.300 0.008 0.000 1.438 81 R HN 0.313 nan 8.270 nan 0.000 0.379 82 M N 1.421 121.027 119.600 0.011 0.000 2.630 82 M HA -0.078 4.402 4.480 -0.000 0.000 0.254 82 M C 1.169 177.480 176.300 0.018 0.000 1.092 82 M CA 1.177 56.486 55.300 0.015 0.000 1.087 82 M CB -0.691 31.918 32.600 0.015 0.000 1.453 82 M HN 0.652 nan 8.290 nan 0.000 0.509 83 D N 0.694 121.102 120.400 0.014 0.000 2.149 83 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 83 D C 1.947 178.260 176.300 0.021 0.000 0.990 83 D CA 1.251 55.260 54.000 0.015 0.000 0.839 83 D CB -0.693 40.114 40.800 0.012 0.000 0.948 83 D HN 0.370 nan 8.370 nan 0.000 0.460 84 L N 0.391 121.625 121.223 0.019 0.000 2.068 84 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 84 L C 2.882 179.777 176.870 0.042 0.000 1.076 84 L CA 0.483 55.337 54.840 0.024 0.000 0.753 84 L CB -0.308 41.756 42.059 0.007 0.000 0.910 84 L HN -0.076 nan 8.230 nan 0.000 0.439 85 V N -0.301 119.633 119.914 0.033 0.000 2.469 85 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 85 V C 2.545 178.703 176.094 0.107 0.000 1.064 85 V CA 1.492 63.827 62.300 0.058 0.000 1.066 85 V CB -0.540 31.304 31.823 0.036 0.000 0.667 85 V HN 0.419 nan 8.190 nan 0.000 0.461 86 E N 0.404 120.643 120.200 0.063 0.000 2.017 86 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 86 E C 2.312 178.938 176.600 0.045 0.000 0.997 86 E CA 1.085 57.513 56.400 0.046 0.000 0.804 86 E CB -0.349 29.366 29.700 0.025 0.000 0.757 86 E HN 0.507 nan 8.360 nan 0.000 0.448 87 K N 0.594 121.024 120.400 0.049 0.000 2.015 87 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 87 K C 2.226 178.850 176.600 0.041 0.000 1.052 87 K CA 1.447 57.756 56.287 0.038 0.000 0.937 87 K CB -1.294 31.235 32.500 0.048 0.000 0.719 87 K HN 0.235 nan 8.250 nan 0.000 0.446 88 Y N 2.082 122.355 120.300 -0.045 0.000 2.014 88 Y HA -0.273 4.277 4.550 -0.000 0.000 0.272 88 Y C 2.337 178.182 175.900 -0.092 0.000 1.164 88 Y CA 1.785 59.846 58.100 -0.065 0.000 1.114 88 Y CB -0.721 37.710 38.460 -0.047 0.000 0.961 88 Y HN -0.027 nan 8.280 nan 0.000 0.489 89 L N -0.249 120.949 121.223 -0.040 0.000 2.021 89 L HA -0.323 4.016 4.340 -0.000 0.000 0.215 89 L C 2.523 179.257 176.870 -0.225 0.000 1.074 89 L CA 2.061 56.804 54.840 -0.162 0.000 0.760 89 L CB -0.781 41.277 42.059 -0.002 0.000 0.889 89 L HN 0.383 nan 8.230 nan 0.000 0.433 90 I N -1.062 119.421 120.570 -0.146 0.000 2.163 90 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 90 I C 2.831 178.827 176.117 -0.201 0.000 1.081 90 I CA 0.919 62.140 61.300 -0.132 0.000 1.353 90 I CB -0.459 37.500 38.000 -0.068 0.000 1.054 90 I HN 0.247 nan 8.210 nan 0.000 0.407 91 R N 1.373 121.738 120.500 -0.225 0.000 2.170 91 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 91 R C 2.326 178.258 176.300 -0.613 0.000 1.145 91 R CA 1.594 57.529 56.100 -0.275 0.000 0.984 91 R CB -0.327 29.853 30.300 -0.200 0.000 0.869 91 R HN 0.375 nan 8.270 nan 0.000 0.455 92 R N -0.023 120.051 120.500 -0.709 0.000 2.140 92 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 92 R C 2.111 178.085 176.300 -0.544 0.000 1.059 92 R CA 0.905 56.443 56.100 -0.937 0.000 1.000 92 R CB -0.127 29.715 30.300 -0.763 0.000 0.910 92 R HN 0.252 nan 8.270 nan 0.000 0.455 93 Q N 0.407 120.018 119.800 -0.315 0.000 2.119 93 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 93 Q C 1.267 177.232 176.000 -0.060 0.000 0.972 93 Q CA 1.378 57.095 55.803 -0.144 0.000 0.847 93 Q CB 0.078 28.752 28.738 -0.105 0.000 0.903 93 Q HN 0.361 nan 8.270 nan 0.000 0.433 94 N N -0.224 118.441 118.700 -0.057 0.000 2.364 94 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 94 N C 1.255 176.883 175.510 0.197 0.000 1.022 94 N CA 0.869 53.954 53.050 0.058 0.000 0.883 94 N CB -0.253 38.276 38.487 0.069 0.000 0.965 94 N HN 0.354 nan 8.380 nan 0.000 0.438 95 Y N 1.543 121.815 120.300 -0.047 0.000 2.256 95 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 95 Y C 2.399 178.281 175.900 -0.030 0.000 1.155 95 Y CA 0.648 58.725 58.100 -0.039 0.000 1.203 95 Y CB -0.557 37.873 38.460 -0.049 0.000 0.980 95 Y HN 0.087 nan 8.280 nan 0.000 0.530 96 Q N 0.019 119.900 119.800 0.136 0.000 2.084 96 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 96 Q C 1.848 177.874 176.000 0.044 0.000 0.978 96 Q CA 1.566 57.408 55.803 0.066 0.000 0.844 96 Q CB -0.628 28.132 28.738 0.037 0.000 0.898 96 Q HN 0.529 nan 8.270 nan 0.000 0.426 97 S N 0.379 116.106 115.700 0.047 0.000 2.871 97 S HA 0.224 4.694 4.470 -0.000 0.000 0.254 97 S C 0.320 174.933 174.600 0.022 0.000 1.088 97 S CA -0.330 57.887 58.200 0.029 0.000 1.166 97 S CB -0.820 62.396 63.200 0.026 0.000 0.826 97 S HN 0.236 nan 8.310 nan 0.000 0.471 98 L N -2.224 119.007 121.223 0.013 0.000 2.400 98 L HA 0.626 4.966 4.340 -0.000 0.000 0.261 98 L C -0.013 176.839 176.870 -0.029 0.000 1.554 98 L CA 0.023 54.856 54.840 -0.011 0.000 0.774 98 L CB -0.201 41.845 42.059 -0.021 0.000 0.964 98 L HN 0.235 nan 8.230 nan 0.000 0.524 99 S N -0.596 115.093 115.700 -0.018 0.000 5.461 99 S HA 0.402 4.872 4.470 -0.000 0.000 0.132 99 S C 0.803 175.394 174.600 -0.015 0.000 1.056 99 S CA 0.308 58.494 58.200 -0.022 0.000 1.361 99 S CB 0.496 63.685 63.200 -0.018 0.000 2.077 99 S HN 0.400 nan 8.310 nan 0.000 0.692 100 K N -0.422 119.973 120.400 -0.008 0.000 2.183 100 K HA 0.203 4.523 4.320 -0.000 0.000 0.145 100 K C 0.291 176.890 176.600 -0.002 0.000 2.020 100 K CA -0.253 56.031 56.287 -0.006 0.000 1.116 100 K CB 0.280 32.776 32.500 -0.007 0.000 2.056 100 K HN 0.168 nan 8.250 nan 0.000 0.480 101 R N 0.917 121.417 120.500 -0.000 0.000 1.664 101 R HA 0.373 4.713 4.340 -0.000 0.000 0.112 101 R C 0.999 177.301 176.300 0.004 0.000 0.720 101 R CA 0.392 56.493 56.100 0.002 0.000 1.864 101 R CB -0.864 29.438 30.300 0.004 0.000 1.040 101 R HN 0.157 nan 8.270 nan 0.000 0.700 102 G N -1.842 106.962 108.800 0.006 0.000 2.552 102 G HA2 0.563 4.523 3.960 -0.000 0.000 0.318 102 G HA3 0.563 4.523 3.960 -0.000 0.000 0.318 102 G C -0.498 174.408 174.900 0.009 0.000 1.240 102 G CA 0.020 45.124 45.100 0.006 0.000 1.002 102 G HN 0.597 nan 8.290 nan 0.000 0.493 103 G N -1.216 107.589 108.800 0.009 0.000 2.356 103 G HA2 0.483 4.443 3.960 -0.000 0.000 0.281 103 G HA3 0.483 4.443 3.960 -0.000 0.000 0.281 103 G C -1.879 173.025 174.900 0.008 0.000 1.246 103 G CA -0.446 44.661 45.100 0.011 0.000 0.889 103 G HN 0.637 nan 8.290 nan 0.000 0.486 104 K N -0.170 120.235 120.400 0.008 0.000 2.498 104 K HA 0.770 5.090 4.320 -0.000 0.000 0.254 104 K C 0.009 176.613 176.600 0.006 0.000 0.933 104 K CA -0.012 56.278 56.287 0.004 0.000 0.806 104 K CB 1.868 34.368 32.500 -0.001 0.000 1.301 104 K HN 1.054 nan 8.250 nan 0.000 0.432 105 A N 0.000 122.823 122.820 0.004 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.040 52.037 0.005 0.000 0.836 105 A CB 0.000 19.002 19.000 0.004 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486