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 3oi0_1_Q 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 0.000 177.289 177.300 -0.018 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 K N 1.415 121.801 120.400 -0.024 0.000 2.163 3 K HA 0.057 4.377 4.320 -0.000 0.000 0.267 3 K C 0.426 177.012 176.600 -0.023 0.000 1.098 3 K CA -0.214 56.050 56.287 -0.037 0.000 1.062 3 K CB 0.096 32.569 32.500 -0.045 0.000 1.033 3 K HN 0.280 nan 8.250 nan 0.000 0.396 4 K N 2.214 122.606 120.400 -0.014 0.000 2.476 4 K HA -0.116 4.204 4.320 -0.000 0.000 0.273 4 K C -0.642 175.987 176.600 0.048 0.000 1.056 4 K CA 0.430 56.730 56.287 0.021 0.000 1.150 4 K CB 0.137 32.667 32.500 0.050 0.000 0.838 4 K HN 0.196 nan 8.250 nan 0.000 0.486 5 V N 6.548 126.480 119.914 0.030 0.000 2.630 5 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 5 V C 0.023 176.107 176.094 -0.017 0.000 1.046 5 V CA -0.869 61.445 62.300 0.023 0.000 0.934 5 V CB 1.406 33.233 31.823 0.005 0.000 1.003 5 V HN 0.676 nan 8.190 nan 0.000 0.451 6 L N 2.638 123.821 121.223 -0.067 0.000 2.350 6 L HA 0.725 5.065 4.340 -0.000 0.000 0.260 6 L C -0.615 176.174 176.870 -0.135 0.000 1.015 6 L CA -0.520 54.226 54.840 -0.156 0.000 0.821 6 L CB 2.902 44.736 42.059 -0.376 0.000 1.370 6 L HN 0.556 nan 8.230 nan 0.000 0.416 7 T N 0.390 114.873 114.554 -0.119 0.000 2.881 7 T HA 0.775 5.125 4.350 -0.000 0.000 0.290 7 T C -0.244 174.407 174.700 -0.082 0.000 1.000 7 T CA -0.609 61.441 62.100 -0.083 0.000 0.978 7 T CB 2.066 70.908 68.868 -0.044 0.000 0.997 7 T HN 0.925 nan 8.240 nan 0.000 0.443 8 G N 0.751 109.505 108.800 -0.076 0.000 2.430 8 G HA2 0.531 4.491 3.960 -0.000 0.000 0.300 8 G HA3 0.531 4.491 3.960 -0.000 0.000 0.300 8 G C -1.888 172.980 174.900 -0.054 0.000 1.330 8 G CA -0.573 44.489 45.100 -0.064 0.000 0.813 8 G HN 0.680 nan 8.290 nan 0.000 0.487 9 V N 0.492 120.375 119.914 -0.051 0.000 2.394 9 V HA 0.411 4.531 4.120 -0.000 0.000 0.282 9 V C 0.488 176.548 176.094 -0.058 0.000 1.031 9 V CA -0.664 61.613 62.300 -0.039 0.000 0.881 9 V CB 1.500 33.305 31.823 -0.030 0.000 0.982 9 V HN 0.582 nan 8.190 nan 0.000 0.451 10 V N 6.518 126.413 119.914 -0.031 0.000 2.425 10 V HA 0.015 4.135 4.120 -0.000 0.000 0.276 10 V C 1.024 177.099 176.094 -0.032 0.000 1.017 10 V CA 0.724 63.007 62.300 -0.028 0.000 1.062 10 V CB 1.209 33.042 31.823 0.016 0.000 0.997 10 V HN 0.854 nan 8.190 nan 0.000 0.476 11 V N 2.120 121.985 119.914 -0.081 0.000 3.578 11 V HA 0.456 4.576 4.120 -0.000 0.000 0.290 11 V C 0.544 176.636 176.094 -0.005 0.000 1.376 11 V CA 0.491 62.742 62.300 -0.082 0.000 1.083 11 V CB 0.606 32.225 31.823 -0.341 0.000 0.911 11 V HN 0.686 nan 8.190 nan 0.000 0.433 12 S N 1.577 117.276 115.700 -0.000 0.000 2.592 12 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 12 S C -0.501 174.120 174.600 0.035 0.000 1.169 12 S CA 0.085 58.306 58.200 0.035 0.000 0.958 12 S CB 1.661 64.887 63.200 0.043 0.000 1.095 12 S HN 0.667 nan 8.310 nan 0.000 0.471 13 D N 3.232 123.659 120.400 0.044 0.000 2.462 13 D HA 0.155 4.795 4.640 -0.000 0.000 0.221 13 D C 0.197 176.525 176.300 0.046 0.000 1.173 13 D CA -0.386 53.643 54.000 0.048 0.000 0.831 13 D CB 0.215 41.045 40.800 0.050 0.000 1.001 13 D HN 0.432 nan 8.370 nan 0.000 0.499 14 K N 0.401 120.828 120.400 0.044 0.000 2.596 14 K HA 0.290 4.610 4.320 -0.000 0.000 0.211 14 K C 0.123 176.747 176.600 0.040 0.000 1.046 14 K CA -0.040 56.272 56.287 0.041 0.000 1.202 14 K CB 0.388 32.913 32.500 0.042 0.000 0.925 14 K HN 0.159 nan 8.250 nan 0.000 0.486 15 M N 0.098 119.724 119.600 0.043 0.000 2.716 15 M HA 0.220 4.700 4.480 -0.000 0.000 0.307 15 M C -0.677 175.652 176.300 0.049 0.000 1.223 15 M CA -0.727 54.599 55.300 0.043 0.000 0.871 15 M CB 2.364 34.990 32.600 0.044 0.000 1.739 15 M HN -0.067 nan 8.290 nan 0.000 0.475 16 Q N 1.718 121.547 119.800 0.048 0.000 2.344 16 Q HA 0.193 4.533 4.340 -0.000 0.000 0.253 16 Q C -0.742 175.305 176.000 0.078 0.000 1.050 16 Q CA 0.121 55.957 55.803 0.055 0.000 0.912 16 Q CB 0.304 29.069 28.738 0.045 0.000 1.258 16 Q HN 0.487 nan 8.270 nan 0.000 0.443 17 K N 0.395 120.850 120.400 0.092 0.000 3.192 17 K HA -0.140 4.180 4.320 -0.000 0.000 0.278 17 K C -0.924 175.780 176.600 0.173 0.000 1.164 17 K CA 0.713 57.081 56.287 0.134 0.000 0.816 17 K CB -1.692 30.919 32.500 0.185 0.000 1.256 17 K HN 0.621 nan 8.250 nan 0.000 0.497 18 T N -0.556 114.068 114.554 0.117 0.000 2.923 18 T HA 0.586 4.936 4.350 -0.000 0.000 0.311 18 T C -0.611 174.130 174.700 0.068 0.000 1.183 18 T CA -0.505 61.657 62.100 0.104 0.000 1.020 18 T CB 2.552 71.470 68.868 0.084 0.000 1.165 18 T HN 0.249 nan 8.240 nan 0.000 0.482 19 V N -0.925 119.016 119.914 0.045 0.000 2.876 19 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 19 V C -0.396 175.699 176.094 0.002 0.000 1.085 19 V CA -0.784 61.530 62.300 0.022 0.000 0.945 19 V CB 1.949 33.780 31.823 0.014 0.000 1.017 19 V HN 0.852 nan 8.190 nan 0.000 0.428 20 T N 3.750 118.298 114.554 -0.010 0.000 2.723 20 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 20 T C -0.127 174.531 174.700 -0.069 0.000 0.925 20 T CA -0.059 62.020 62.100 -0.036 0.000 1.030 20 T CB 0.773 69.610 68.868 -0.053 0.000 0.905 20 T HN 0.718 nan 8.240 nan 0.000 0.502 21 V N 5.847 125.724 119.914 -0.061 0.000 2.333 21 V HA 0.264 4.384 4.120 -0.000 0.000 0.274 21 V C 0.134 176.184 176.094 -0.074 0.000 1.028 21 V CA -0.995 61.256 62.300 -0.082 0.000 0.851 21 V CB 0.955 32.716 31.823 -0.103 0.000 1.000 21 V HN 0.633 nan 8.190 nan 0.000 0.456 22 L N 7.478 128.626 121.223 -0.126 0.000 2.410 22 L HA 0.387 4.727 4.340 -0.000 0.000 0.273 22 L C -0.159 176.679 176.870 -0.054 0.000 1.152 22 L CA 0.594 55.361 54.840 -0.122 0.000 0.855 22 L CB 1.094 43.019 42.059 -0.222 0.000 1.129 22 L HN 0.424 nan 8.230 nan 0.000 0.463 23 V N 5.793 125.709 119.914 0.004 0.000 2.409 23 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 23 V C -0.017 176.097 176.094 0.033 0.000 1.017 23 V CA -0.807 61.494 62.300 0.002 0.000 0.841 23 V CB 1.374 33.183 31.823 -0.025 0.000 1.003 23 V HN 0.814 nan 8.190 nan 0.000 0.426 24 E N 4.398 124.610 120.200 0.019 0.000 2.349 24 E HA 0.762 5.112 4.350 -0.000 0.000 0.262 24 E C -0.179 176.451 176.600 0.050 0.000 1.088 24 E CA -0.717 55.707 56.400 0.040 0.000 0.899 24 E CB 1.221 30.940 29.700 0.031 0.000 1.044 24 E HN 0.762 nan 8.360 nan 0.000 0.420 25 R N -0.094 120.454 120.500 0.080 0.000 2.709 25 R HA 0.274 4.614 4.340 -0.000 0.000 0.270 25 R C -1.683 174.712 176.300 0.158 0.000 1.038 25 R CA -0.914 55.249 56.100 0.104 0.000 0.872 25 R CB 0.973 31.338 30.300 0.109 0.000 1.259 25 R HN 0.570 nan 8.270 nan 0.000 0.473 26 Q N 1.450 121.357 119.800 0.178 0.000 2.495 26 Q HA 0.781 5.121 4.340 -0.000 0.000 0.287 26 Q C -1.164 175.024 176.000 0.314 0.000 1.078 26 Q CA -1.132 54.777 55.803 0.176 0.000 0.793 26 Q CB 2.757 31.524 28.738 0.049 0.000 1.459 26 Q HN 0.666 nan 8.270 nan 0.000 0.422 27 F N -3.789 116.177 119.950 0.026 0.000 2.744 27 F HA 0.596 5.123 4.527 -0.000 0.000 0.311 27 F C -3.216 172.609 175.800 0.041 0.000 1.144 27 F CA -2.501 55.514 58.000 0.025 0.000 0.938 27 F CB 0.669 39.676 39.000 0.012 0.000 1.292 27 F HN 0.245 nan 8.300 nan 0.000 0.444 28 P HA 0.058 nan 4.420 nan 0.000 0.271 28 P C -0.650 176.753 177.300 0.173 0.000 1.233 28 P CA 0.337 63.488 63.100 0.084 0.000 0.764 28 P CB 0.187 31.958 31.700 0.119 0.000 0.825 29 H N 7.593 126.632 119.070 -0.051 0.000 3.145 29 H HA -0.007 4.549 4.556 -0.000 0.000 0.288 29 H C -1.158 174.209 175.328 0.065 0.000 0.969 29 H CA -1.380 54.683 56.048 0.025 0.000 1.444 29 H CB 0.382 30.139 29.762 -0.007 0.000 1.500 29 H HN 0.313 nan 8.280 nan 0.000 0.552 30 P HA -0.171 nan 4.420 nan 0.000 0.227 30 P C 1.011 178.383 177.300 0.119 0.000 1.145 30 P CA 0.768 63.927 63.100 0.098 0.000 0.769 30 P CB 0.385 32.072 31.700 -0.022 0.000 0.769 31 L N -3.809 117.584 121.223 0.283 0.000 3.066 31 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 31 L C 1.469 178.265 176.870 -0.123 0.000 1.101 31 L CA 0.652 55.441 54.840 -0.086 0.000 1.022 31 L CB -0.190 41.614 42.059 -0.425 0.000 1.600 31 L HN -0.230 nan 8.230 nan 0.000 0.559 32 Y N -0.672 119.542 120.300 -0.144 0.000 2.531 32 Y HA 0.477 5.027 4.550 -0.000 0.000 0.249 32 Y C 1.784 177.589 175.900 -0.159 0.000 1.168 32 Y CA -0.127 57.781 58.100 -0.321 0.000 1.226 32 Y CB 0.690 38.752 38.460 -0.664 0.000 1.177 32 Y HN 0.275 nan 8.280 nan 0.000 0.527 33 G N 1.606 110.472 108.800 0.111 0.000 5.306 33 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.318 33 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.318 33 G C 0.378 175.320 174.900 0.069 0.000 1.413 33 G CA 0.290 45.444 45.100 0.091 0.000 0.981 33 G HN 0.335 nan 8.290 nan 0.000 0.788 34 K N 1.169 121.587 120.400 0.030 0.000 2.408 34 K HA 0.027 4.347 4.320 -0.000 0.000 0.247 34 K C 0.713 177.300 176.600 -0.020 0.000 1.048 34 K CA 0.556 56.843 56.287 0.001 0.000 1.139 34 K CB -0.138 32.352 32.500 -0.015 0.000 0.732 34 K HN 0.662 nan 8.250 nan 0.000 0.474 35 V N 6.427 126.315 119.914 -0.043 0.000 2.843 35 V HA 0.150 4.270 4.120 -0.000 0.000 0.305 35 V C 0.626 176.623 176.094 -0.162 0.000 1.065 35 V CA 0.120 62.357 62.300 -0.105 0.000 1.116 35 V CB 0.370 32.159 31.823 -0.057 0.000 0.968 35 V HN 0.673 nan 8.190 nan 0.000 0.487 36 I N 0.278 120.650 120.570 -0.331 0.000 2.534 36 I HA 0.588 4.758 4.170 -0.000 0.000 0.288 36 I C -0.392 175.567 176.117 -0.264 0.000 1.077 36 I CA -0.986 60.134 61.300 -0.300 0.000 1.051 36 I CB 1.642 39.430 38.000 -0.354 0.000 1.234 36 I HN 0.419 nan 8.210 nan 0.000 0.425 37 K N 4.518 124.862 120.400 -0.093 0.000 2.258 37 K HA 0.569 4.889 4.320 -0.000 0.000 0.264 37 K C -0.464 176.161 176.600 0.041 0.000 1.007 37 K CA -0.482 55.801 56.287 -0.006 0.000 0.941 37 K CB 1.110 33.618 32.500 0.013 0.000 0.966 37 K HN 0.608 nan 8.250 nan 0.000 0.480 38 R N 0.480 121.044 120.500 0.106 0.000 2.633 38 R HA 0.122 4.462 4.340 -0.000 0.000 0.255 38 R C -1.655 174.720 176.300 0.124 0.000 1.106 38 R CA -0.207 55.975 56.100 0.138 0.000 0.959 38 R CB 1.301 31.745 30.300 0.240 0.000 1.259 38 R HN 0.840 nan 8.270 nan 0.000 0.453 39 S N 2.410 118.168 115.700 0.097 0.000 2.671 39 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 39 S C -1.183 173.455 174.600 0.062 0.000 1.116 39 S CA -1.003 57.245 58.200 0.080 0.000 0.912 39 S CB 2.377 65.617 63.200 0.066 0.000 1.130 39 S HN 0.565 nan 8.310 nan 0.000 0.501 40 K N 0.223 120.660 120.400 0.061 0.000 2.502 40 K HA 0.403 4.723 4.320 -0.000 0.000 0.257 40 K C -1.691 174.898 176.600 -0.019 0.000 0.938 40 K CA -0.641 55.639 56.287 -0.013 0.000 0.819 40 K CB 1.634 34.094 32.500 -0.067 0.000 1.333 40 K HN 0.710 nan 8.250 nan 0.000 0.434 41 K N 2.828 123.149 120.400 -0.132 0.000 2.183 41 K HA 0.292 4.612 4.320 -0.000 0.000 0.274 41 K C -1.215 175.237 176.600 -0.246 0.000 1.009 41 K CA -0.638 55.583 56.287 -0.110 0.000 0.888 41 K CB 0.899 33.332 32.500 -0.111 0.000 1.078 41 K HN 0.343 nan 8.250 nan 0.000 0.459 42 Y N 1.453 121.639 120.300 -0.191 0.000 2.429 42 Y HA 0.340 4.890 4.550 0.000 0.000 0.342 42 Y C 0.034 175.854 175.900 -0.135 0.000 1.004 42 Y CA -0.992 56.975 58.100 -0.221 0.000 1.075 42 Y CB 1.322 39.483 38.460 -0.498 0.000 1.214 42 Y HN 0.247 nan 8.280 nan 0.000 0.455 43 L N 3.333 124.602 121.223 0.077 0.000 2.275 43 L HA 0.746 5.086 4.340 -0.000 0.000 0.288 43 L C -0.168 176.774 176.870 0.120 0.000 1.046 43 L CA -0.778 54.103 54.840 0.070 0.000 0.805 43 L CB 1.000 43.089 42.059 0.051 0.000 1.193 43 L HN 0.757 nan 8.230 nan 0.000 0.426 44 A N 2.285 125.156 122.820 0.086 0.000 2.355 44 A HA 0.458 4.778 4.320 -0.000 0.000 0.317 44 A C -0.838 176.823 177.584 0.128 0.000 1.094 44 A CA -0.602 51.498 52.037 0.105 0.000 0.764 44 A CB 0.920 19.928 19.000 0.013 0.000 1.230 44 A HN 0.713 nan 8.150 nan 0.000 0.448 45 H N 1.032 120.118 119.070 0.027 0.000 2.815 45 H HA 0.355 4.911 4.556 0.000 0.000 0.350 45 H C -1.014 174.314 175.328 -0.001 0.000 1.080 45 H CA 0.699 56.759 56.048 0.019 0.000 1.433 45 H CB 0.937 30.714 29.762 0.024 0.000 1.432 45 H HN 0.560 nan 8.280 nan 0.000 0.592 46 D N 5.935 126.328 120.400 -0.011 0.000 2.714 46 D HA 0.142 4.782 4.640 -0.000 0.000 0.264 46 D C -2.448 173.764 176.300 -0.148 0.000 1.231 46 D CA -1.468 52.486 54.000 -0.078 0.000 0.802 46 D CB 0.785 41.636 40.800 0.083 0.000 1.319 46 D HN 0.395 nan 8.370 nan 0.000 0.528 47 P HA 0.098 nan 4.420 nan 0.000 0.263 47 P C 0.046 177.307 177.300 -0.065 0.000 1.386 47 P CA 0.442 63.401 63.100 -0.234 0.000 0.797 47 P CB 0.191 31.690 31.700 -0.335 0.000 1.381 48 E N -1.033 119.155 120.200 -0.021 0.000 2.703 48 E HA 0.045 4.395 4.350 -0.000 0.000 0.214 48 E C -0.111 176.502 176.600 0.021 0.000 0.944 48 E CA -0.380 56.021 56.400 0.002 0.000 1.299 48 E CB 0.095 29.792 29.700 -0.005 0.000 1.189 48 E HN 0.086 nan 8.360 nan 0.000 0.597 49 E N 1.623 121.855 120.200 0.053 0.000 2.202 49 E HA -0.281 4.069 4.350 -0.000 0.000 0.214 49 E C 0.736 177.361 176.600 0.040 0.000 1.303 49 E CA 0.953 57.396 56.400 0.072 0.000 0.714 49 E CB -0.675 29.056 29.700 0.053 0.000 1.130 49 E HN 0.420 nan 8.360 nan 0.000 0.356 50 K N -1.281 119.126 120.400 0.012 0.000 2.361 50 K HA -0.027 4.293 4.320 -0.000 0.000 0.196 50 K C 0.225 176.682 176.600 -0.239 0.000 1.039 50 K CA 0.495 56.690 56.287 -0.153 0.000 1.001 50 K CB 0.170 32.506 32.500 -0.272 0.000 0.795 50 K HN 0.084 nan 8.250 nan 0.000 0.495 51 Y N 3.490 123.785 120.300 -0.007 0.000 2.327 51 Y HA 0.186 4.736 4.550 -0.000 0.000 0.336 51 Y C 0.313 176.214 175.900 0.001 0.000 1.035 51 Y CA -0.934 57.164 58.100 -0.004 0.000 1.165 51 Y CB 0.955 39.413 38.460 -0.004 0.000 1.181 51 Y HN -0.035 nan 8.280 nan 0.000 0.494 52 K N 2.610 123.077 120.400 0.112 0.000 2.258 52 K HA 0.474 4.794 4.320 -0.000 0.000 0.236 52 K C -1.008 175.633 176.600 0.069 0.000 1.008 52 K CA -1.254 55.074 56.287 0.069 0.000 0.869 52 K CB 1.717 34.234 32.500 0.029 0.000 1.171 52 K HN 0.599 nan 8.250 nan 0.000 0.447 53 L N 1.047 122.301 121.223 0.051 0.000 2.597 53 L HA 0.219 4.559 4.340 -0.000 0.000 0.271 53 L C 0.792 177.686 176.870 0.039 0.000 1.157 53 L CA 1.912 56.779 54.840 0.044 0.000 0.928 53 L CB -0.605 41.479 42.059 0.042 0.000 1.216 53 L HN 1.070 nan 8.230 nan 0.000 0.481 54 G N 2.392 111.215 108.800 0.037 0.000 2.318 54 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.172 54 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.172 54 G C -0.173 174.747 174.900 0.033 0.000 1.002 54 G CA -0.102 45.017 45.100 0.032 0.000 0.697 54 G HN 0.602 nan 8.290 nan 0.000 0.483 55 D N 0.733 121.162 120.400 0.049 0.000 2.341 55 D HA 0.473 5.113 4.640 -0.000 0.000 0.245 55 D C 0.515 176.842 176.300 0.044 0.000 1.106 55 D CA -0.019 54.018 54.000 0.062 0.000 0.905 55 D CB 2.158 43.032 40.800 0.125 0.000 1.202 55 D HN 0.111 nan 8.370 nan 0.000 0.426 56 V N 1.550 121.488 119.914 0.039 0.000 2.481 56 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 56 V C 0.311 176.425 176.094 0.033 0.000 1.042 56 V CA -0.544 61.769 62.300 0.020 0.000 0.928 56 V CB 1.557 33.388 31.823 0.013 0.000 0.986 56 V HN 0.463 nan 8.190 nan 0.000 0.462 57 V N 1.439 121.354 119.914 0.001 0.000 3.012 57 V HA 0.631 4.751 4.120 -0.000 0.000 0.307 57 V C -0.792 175.275 176.094 -0.044 0.000 1.166 57 V CA -1.006 61.290 62.300 -0.006 0.000 0.974 57 V CB 1.963 33.754 31.823 -0.054 0.000 1.040 57 V HN 0.794 nan 8.190 nan 0.000 0.428 58 E N 2.899 123.081 120.200 -0.031 0.000 2.249 58 E HA 0.615 4.965 4.350 -0.000 0.000 0.280 58 E C -1.070 175.492 176.600 -0.062 0.000 1.016 58 E CA -0.659 55.716 56.400 -0.042 0.000 0.830 58 E CB 1.756 31.448 29.700 -0.014 0.000 1.081 58 E HN 0.515 nan 8.360 nan 0.000 0.395 59 I N 2.820 123.352 120.570 -0.063 0.000 2.740 59 I HA 0.465 4.635 4.170 -0.000 0.000 0.303 59 I C -0.220 175.951 176.117 0.089 0.000 1.044 59 I CA -0.785 60.505 61.300 -0.016 0.000 1.064 59 I CB 1.673 39.615 38.000 -0.096 0.000 1.249 59 I HN 0.551 nan 8.210 nan 0.000 0.433 60 I N 2.680 123.344 120.570 0.157 0.000 2.569 60 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 60 I C 0.263 176.349 176.117 -0.051 0.000 1.088 60 I CA -0.618 60.738 61.300 0.094 0.000 1.047 60 I CB 1.760 39.768 38.000 0.014 0.000 1.237 60 I HN 0.678 nan 8.210 nan 0.000 0.421 61 E N 5.163 125.210 120.200 -0.255 0.000 2.924 61 E HA -0.042 4.308 4.350 -0.000 0.000 0.236 61 E C -0.987 175.381 176.600 -0.387 0.000 1.028 61 E CA 0.484 56.482 56.400 -0.670 0.000 0.952 61 E CB 0.376 29.860 29.700 -0.360 0.000 0.918 61 E HN 0.510 nan 8.360 nan 0.000 0.536 62 S N 4.121 119.576 115.700 -0.409 0.000 2.648 62 S HA 0.380 4.850 4.470 -0.000 0.000 0.305 62 S C -0.362 174.141 174.600 -0.162 0.000 1.094 62 S CA -1.058 57.029 58.200 -0.189 0.000 0.983 62 S CB 1.526 64.673 63.200 -0.089 0.000 1.101 62 S HN 0.580 nan 8.310 nan 0.000 0.514 63 R N 1.476 121.921 120.500 -0.091 0.000 2.570 63 R HA 0.115 4.455 4.340 -0.000 0.000 0.277 63 R C -2.829 173.435 176.300 -0.060 0.000 1.039 63 R CA -0.902 55.156 56.100 -0.069 0.000 1.065 63 R CB -0.617 29.657 30.300 -0.043 0.000 0.964 63 R HN 0.233 nan 8.270 nan 0.000 0.428 64 P HA -0.078 nan 4.420 nan 0.000 0.257 64 P C 0.024 177.294 177.300 -0.050 0.000 1.162 64 P CA 0.388 63.461 63.100 -0.045 0.000 0.762 64 P CB 0.197 31.876 31.700 -0.035 0.000 0.753 65 I N 1.449 121.981 120.570 -0.064 0.000 2.867 65 I HA -0.006 4.164 4.170 -0.000 0.000 0.265 65 I C 1.322 177.372 176.117 -0.113 0.000 1.162 65 I CA 1.095 62.320 61.300 -0.125 0.000 1.471 65 I CB -0.258 37.605 38.000 -0.229 0.000 1.123 65 I HN 0.423 nan 8.210 nan 0.000 0.440 66 S N -1.494 114.164 115.700 -0.069 0.000 2.815 66 S HA 0.389 4.859 4.470 -0.000 0.000 0.296 66 S C -0.531 174.055 174.600 -0.023 0.000 1.224 66 S CA -1.014 57.157 58.200 -0.048 0.000 0.938 66 S CB 1.097 64.267 63.200 -0.051 0.000 1.285 66 S HN -0.004 nan 8.310 nan 0.000 0.549 67 K N 0.161 120.552 120.400 -0.015 0.000 2.230 67 K HA 0.328 4.648 4.320 -0.000 0.000 0.253 67 K C 0.705 177.307 176.600 0.004 0.000 1.008 67 K CA 0.347 56.631 56.287 -0.006 0.000 0.910 67 K CB 0.178 32.674 32.500 -0.006 0.000 0.994 67 K HN 0.808 nan 8.250 nan 0.000 0.495 68 R N 0.362 120.868 120.500 0.011 0.000 4.024 68 R HA -0.214 4.126 4.340 -0.000 0.000 0.391 68 R C -0.966 175.364 176.300 0.051 0.000 1.157 68 R CA 2.194 58.305 56.100 0.018 0.000 1.215 68 R CB -1.306 28.997 30.300 0.005 0.000 1.738 68 R HN 0.580 nan 8.270 nan 0.000 0.566 69 K N -0.070 120.365 120.400 0.057 0.000 2.646 69 K HA 0.340 4.660 4.320 -0.000 0.000 0.210 69 K C -0.811 175.845 176.600 0.094 0.000 1.020 69 K CA -0.668 55.672 56.287 0.088 0.000 1.040 69 K CB 0.657 33.175 32.500 0.029 0.000 1.253 69 K HN 0.043 nan 8.250 nan 0.000 0.532 70 R N 2.193 122.807 120.500 0.191 0.000 2.816 70 R HA 0.326 4.666 4.340 -0.000 0.000 0.382 70 R C -1.422 174.778 176.300 -0.166 0.000 1.140 70 R CA -0.075 56.042 56.100 0.029 0.000 1.050 70 R CB 0.241 30.525 30.300 -0.027 0.000 1.396 70 R HN 0.265 nan 8.270 nan 0.000 0.583 71 F N -0.940 119.039 119.950 0.048 0.000 2.604 71 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 71 F C 0.146 175.963 175.800 0.027 0.000 1.136 71 F CA -0.862 57.153 58.000 0.026 0.000 0.989 71 F CB 1.837 40.850 39.000 0.022 0.000 1.258 71 F HN -0.234 nan 8.300 nan 0.000 0.451 72 R N 1.253 121.844 120.500 0.152 0.000 2.668 72 R HA 0.705 5.045 4.340 -0.000 0.000 0.279 72 R C -1.209 175.103 176.300 0.020 0.000 0.976 72 R CA -1.127 55.030 56.100 0.095 0.000 0.978 72 R CB 2.043 32.381 30.300 0.063 0.000 1.133 72 R HN 0.368 nan 8.270 nan 0.000 0.484 73 V N 5.000 124.855 119.914 -0.098 0.000 2.397 73 V HA -0.070 4.050 4.120 -0.000 0.000 0.262 73 V C 1.691 177.696 176.094 -0.148 0.000 1.047 73 V CA 0.182 62.322 62.300 -0.266 0.000 1.003 73 V CB 0.432 31.805 31.823 -0.750 0.000 1.037 73 V HN 0.702 nan 8.190 nan 0.000 0.480 74 L N 5.814 126.995 121.223 -0.070 0.000 1.932 74 L HA 0.010 4.350 4.340 -0.000 0.000 0.217 74 L C 1.170 178.076 176.870 0.060 0.000 1.077 74 L CA 2.103 56.943 54.840 0.000 0.000 0.765 74 L CB -0.090 41.971 42.059 0.003 0.000 0.888 74 L HN 0.912 nan 8.230 nan 0.000 0.433 75 R N -1.837 118.712 120.500 0.082 0.000 2.690 75 R HA 0.374 4.714 4.340 -0.000 0.000 0.269 75 R C -1.162 175.257 176.300 0.198 0.000 1.037 75 R CA -0.948 55.253 56.100 0.169 0.000 0.877 75 R CB 0.862 31.216 30.300 0.091 0.000 1.255 75 R HN -0.016 nan 8.270 nan 0.000 0.467 76 L N 1.327 122.691 121.223 0.236 0.000 2.467 76 L HA 0.204 4.544 4.340 -0.000 0.000 0.270 76 L C 0.007 176.930 176.870 0.088 0.000 1.205 76 L CA 0.454 55.405 54.840 0.185 0.000 0.828 76 L CB 1.560 43.673 42.059 0.090 0.000 1.101 76 L HN 0.682 nan 8.230 nan 0.000 0.479 77 V N 1.424 121.379 119.914 0.068 0.000 3.539 77 V HA 0.277 4.397 4.120 -0.000 0.000 0.262 77 V C -0.675 175.435 176.094 0.028 0.000 1.381 77 V CA 0.577 62.900 62.300 0.037 0.000 1.060 77 V CB -0.374 31.464 31.823 0.026 0.000 0.842 77 V HN 0.943 nan 8.190 nan 0.000 0.445 78 E N -0.836 119.384 120.200 0.032 0.000 3.683 78 E HA 0.208 4.558 4.350 -0.000 0.000 0.388 78 E C -0.618 175.997 176.600 0.025 0.000 1.016 78 E CA -0.069 56.344 56.400 0.022 0.000 0.784 78 E CB 0.126 29.835 29.700 0.016 0.000 1.309 78 E HN -0.036 nan 8.360 nan 0.000 0.485 79 S N 2.054 117.765 115.700 0.018 0.000 2.650 79 S HA 0.478 4.948 4.470 -0.000 0.000 0.251 79 S C 1.075 175.684 174.600 0.016 0.000 1.325 79 S CA 0.805 59.016 58.200 0.017 0.000 0.967 79 S CB 0.082 63.283 63.200 0.002 0.000 1.000 79 S HN 1.628 nan 8.310 nan 0.000 0.584 80 G N 1.663 110.472 108.800 0.015 0.000 2.195 80 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.256 80 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.256 80 G C -0.031 174.878 174.900 0.015 0.000 0.817 80 G CA 0.493 45.601 45.100 0.014 0.000 1.235 80 G HN 0.642 nan 8.290 nan 0.000 0.358 81 R N 1.947 122.458 120.500 0.018 0.000 2.638 81 R HA 0.154 4.494 4.340 -0.000 0.000 0.261 81 R C 1.402 177.715 176.300 0.021 0.000 1.515 81 R CA -0.827 55.284 56.100 0.018 0.000 1.623 81 R CB 0.192 30.502 30.300 0.017 0.000 1.347 81 R HN 0.397 nan 8.270 nan 0.000 0.705 82 M N 0.789 120.402 119.600 0.022 0.000 2.374 82 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 82 M C 1.656 177.974 176.300 0.029 0.000 1.067 82 M CA 1.436 56.753 55.300 0.028 0.000 1.103 82 M CB -0.661 31.954 32.600 0.025 0.000 1.402 82 M HN 0.353 nan 8.290 nan 0.000 0.444 83 D N 0.646 121.060 120.400 0.023 0.000 2.172 83 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 83 D C 1.932 178.249 176.300 0.029 0.000 0.999 83 D CA 1.442 55.455 54.000 0.021 0.000 0.856 83 D CB -0.741 40.069 40.800 0.016 0.000 0.934 83 D HN 0.384 nan 8.370 nan 0.000 0.453 84 L N 0.148 121.390 121.223 0.032 0.000 2.162 84 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 84 L C 2.906 179.818 176.870 0.069 0.000 1.086 84 L CA 0.219 55.083 54.840 0.041 0.000 0.778 84 L CB -0.135 41.940 42.059 0.028 0.000 0.928 84 L HN -0.073 nan 8.230 nan 0.000 0.446 85 V N 0.002 119.956 119.914 0.067 0.000 2.407 85 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 85 V C 2.524 178.694 176.094 0.127 0.000 1.055 85 V CA 1.620 63.984 62.300 0.106 0.000 1.049 85 V CB -0.398 31.471 31.823 0.077 0.000 0.662 85 V HN 0.443 nan 8.190 nan 0.000 0.455 86 E N -0.106 120.136 120.200 0.071 0.000 2.051 86 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 86 E C 2.294 178.913 176.600 0.033 0.000 0.991 86 E CA 0.932 57.356 56.400 0.041 0.000 0.799 86 E CB -0.287 29.426 29.700 0.021 0.000 0.748 86 E HN 0.459 nan 8.360 nan 0.000 0.449 87 K N 0.691 121.120 120.400 0.048 0.000 2.074 87 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 87 K C 2.082 178.717 176.600 0.059 0.000 1.048 87 K CA 1.159 57.470 56.287 0.041 0.000 0.926 87 K CB -0.901 31.629 32.500 0.050 0.000 0.713 87 K HN 0.272 nan 8.250 nan 0.000 0.444 88 Y N 1.126 121.413 120.300 -0.021 0.000 2.109 88 Y HA -0.091 4.459 4.550 0.000 0.000 0.285 88 Y C 2.240 178.115 175.900 -0.041 0.000 1.131 88 Y CA 1.191 59.277 58.100 -0.023 0.000 1.121 88 Y CB -0.620 37.837 38.460 -0.005 0.000 0.987 88 Y HN -0.071 nan 8.280 nan 0.000 0.495 89 L N -0.318 120.804 121.223 -0.169 0.000 2.042 89 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 89 L C 2.249 178.970 176.870 -0.249 0.000 1.076 89 L CA 1.002 55.686 54.840 -0.260 0.000 0.749 89 L CB -0.503 41.522 42.059 -0.056 0.000 0.893 89 L HN 0.319 nan 8.230 nan 0.000 0.432 90 I N -0.570 119.902 120.570 -0.164 0.000 2.142 90 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 90 I C 2.591 178.566 176.117 -0.237 0.000 1.078 90 I CA 1.392 62.600 61.300 -0.152 0.000 1.343 90 I CB -1.484 36.459 38.000 -0.095 0.000 1.046 90 I HN 0.320 nan 8.210 nan 0.000 0.405 91 R N 0.999 121.339 120.500 -0.267 0.000 2.103 91 R HA -0.262 4.078 4.340 -0.000 0.000 0.234 91 R C 2.548 178.459 176.300 -0.649 0.000 1.132 91 R CA 2.433 58.313 56.100 -0.367 0.000 0.925 91 R CB -0.369 29.771 30.300 -0.266 0.000 0.842 91 R HN 0.294 nan 8.270 nan 0.000 0.430 92 R N 0.551 120.658 120.500 -0.655 0.000 2.133 92 R HA -0.294 4.046 4.340 -0.000 0.000 0.245 92 R C 2.310 178.344 176.300 -0.443 0.000 1.137 92 R CA 2.526 58.260 56.100 -0.610 0.000 0.947 92 R CB -0.552 29.444 30.300 -0.507 0.000 0.865 92 R HN 0.451 nan 8.270 nan 0.000 0.437 93 Q N -0.057 119.561 119.800 -0.303 0.000 2.124 93 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 93 Q C 1.421 177.328 176.000 -0.155 0.000 0.977 93 Q CA 1.821 57.526 55.803 -0.163 0.000 0.850 93 Q CB -0.049 28.617 28.738 -0.121 0.000 0.901 93 Q HN 0.443 nan 8.270 nan 0.000 0.429 94 N N -0.270 118.283 118.700 -0.246 0.000 2.322 94 N HA -0.189 4.551 4.740 -0.000 0.000 0.189 94 N C 1.069 176.534 175.510 -0.076 0.000 1.012 94 N CA 1.036 53.981 53.050 -0.175 0.000 0.880 94 N CB -0.315 38.041 38.487 -0.218 0.000 0.967 94 N HN 0.373 nan 8.380 nan 0.000 0.439 95 Y N 1.210 121.485 120.300 -0.042 0.000 2.089 95 Y HA -0.134 4.416 4.550 0.000 0.000 0.282 95 Y C 2.322 178.208 175.900 -0.024 0.000 1.139 95 Y CA 0.764 58.845 58.100 -0.032 0.000 1.123 95 Y CB -0.926 37.511 38.460 -0.037 0.000 0.980 95 Y HN 0.175 nan 8.280 nan 0.000 0.493 96 E N -0.140 120.148 120.200 0.147 0.000 2.233 96 E HA -0.284 4.066 4.350 -0.000 0.000 0.210 96 E C 1.895 178.527 176.600 0.053 0.000 1.046 96 E CA 1.975 58.419 56.400 0.074 0.000 0.844 96 E CB -0.214 29.510 29.700 0.040 0.000 0.741 96 E HN 0.496 nan 8.360 nan 0.000 0.465 97 S N -0.739 114.991 115.700 0.049 0.000 2.603 97 S HA 0.049 4.519 4.470 -0.000 0.000 0.220 97 S C 1.310 175.933 174.600 0.037 0.000 0.967 97 S CA 0.034 58.253 58.200 0.032 0.000 0.920 97 S CB 0.063 63.274 63.200 0.017 0.000 0.773 97 S HN 0.228 nan 8.310 nan 0.000 0.529 98 L N 1.504 122.760 121.223 0.056 0.000 2.857 98 L HA 0.337 4.677 4.340 -0.000 0.000 0.249 98 L C 1.215 178.101 176.870 0.027 0.000 1.172 98 L CA -0.239 54.629 54.840 0.048 0.000 0.980 98 L CB -0.228 41.877 42.059 0.076 0.000 1.299 98 L HN 0.341 nan 8.230 nan 0.000 0.535 99 S N -0.557 115.156 115.700 0.021 0.000 2.666 99 S HA 0.402 4.872 4.470 -0.000 0.000 0.230 99 S C 0.435 175.038 174.600 0.006 0.000 1.146 99 S CA -0.544 57.661 58.200 0.007 0.000 1.162 99 S CB 0.476 63.678 63.200 0.004 0.000 1.085 99 S HN -0.023 nan 8.310 nan 0.000 0.514 100 K N 1.981 122.383 120.400 0.003 0.000 2.724 100 K HA 0.725 5.045 4.320 -0.000 0.000 0.198 100 K C 0.281 176.883 176.600 0.003 0.000 1.099 100 K CA -0.037 56.252 56.287 0.003 0.000 1.025 100 K CB -0.119 32.381 32.500 0.000 0.000 1.509 100 K HN 0.796 nan 8.250 nan 0.000 0.564 101 R N 0.000 120.503 120.500 0.006 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535