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 3huw_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 0.000 177.300 177.300 0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 1.925 122.322 120.400 -0.007 0.000 2.321 3 K HA -0.033 4.287 4.320 0.000 0.000 0.266 3 K C 0.661 177.268 176.600 0.012 0.000 1.215 3 K CA 0.165 56.444 56.287 -0.014 0.000 1.225 3 K CB 0.271 32.755 32.500 -0.026 0.000 0.827 3 K HN 0.237 nan 8.250 nan 0.000 0.478 4 K N 1.959 122.377 120.400 0.030 0.000 2.579 4 K HA -0.128 4.192 4.320 0.000 0.000 0.277 4 K C -0.810 175.880 176.600 0.150 0.000 0.985 4 K CA 0.591 56.932 56.287 0.089 0.000 1.088 4 K CB 0.390 32.975 32.500 0.142 0.000 0.836 4 K HN 0.274 nan 8.250 nan 0.000 0.487 5 V N 6.257 126.229 119.914 0.097 0.000 2.532 5 V HA 0.279 4.399 4.120 0.000 0.000 0.294 5 V C -0.931 175.141 176.094 -0.035 0.000 1.036 5 V CA -0.963 61.375 62.300 0.063 0.000 0.876 5 V CB 1.199 33.040 31.823 0.030 0.000 1.012 5 V HN 0.518 nan 8.190 nan 0.000 0.432 6 L N 3.573 124.711 121.223 -0.142 0.000 2.365 6 L HA 0.862 5.202 4.340 0.000 0.000 0.267 6 L C 0.539 177.276 176.870 -0.222 0.000 1.033 6 L CA -0.001 54.690 54.840 -0.248 0.000 0.802 6 L CB 1.823 43.574 42.059 -0.514 0.000 1.267 6 L HN 0.695 nan 8.230 nan 0.000 0.457 7 T N -0.410 114.023 114.554 -0.202 0.000 2.881 7 T HA 0.850 5.200 4.350 0.000 0.000 0.290 7 T C -0.208 174.398 174.700 -0.158 0.000 1.000 7 T CA -0.690 61.317 62.100 -0.154 0.000 0.978 7 T CB 1.799 70.611 68.868 -0.093 0.000 0.997 7 T HN 0.938 nan 8.240 nan 0.000 0.443 8 G N 0.834 109.545 108.800 -0.148 0.000 2.495 8 G HA2 0.555 4.516 3.960 0.000 0.000 0.294 8 G HA3 0.555 4.516 3.960 0.000 0.000 0.294 8 G C -1.258 173.578 174.900 -0.107 0.000 1.397 8 G CA -0.677 44.346 45.100 -0.128 0.000 0.790 8 G HN 0.737 nan 8.290 nan 0.000 0.486 9 V N -0.635 119.221 119.914 -0.095 0.000 3.083 9 V HA 0.604 4.725 4.120 0.000 0.000 0.306 9 V C 0.387 176.422 176.094 -0.099 0.000 1.077 9 V CA -0.694 61.558 62.300 -0.080 0.000 1.073 9 V CB 1.447 33.228 31.823 -0.070 0.000 1.081 9 V HN 0.600 nan 8.190 nan 0.000 0.474 10 V N 2.415 122.289 119.914 -0.067 0.000 2.398 10 V HA 0.369 4.489 4.120 0.000 0.000 0.286 10 V C 0.448 176.504 176.094 -0.064 0.000 1.026 10 V CA -0.132 62.132 62.300 -0.061 0.000 0.868 10 V CB 1.445 33.263 31.823 -0.008 0.000 0.982 10 V HN 0.807 nan 8.190 nan 0.000 0.443 11 V N 0.795 120.650 119.914 -0.098 0.000 3.159 11 V HA 0.588 4.708 4.120 0.000 0.000 0.333 11 V C 0.156 176.253 176.094 0.006 0.000 1.424 11 V CA 0.118 62.373 62.300 -0.074 0.000 1.125 11 V CB 0.363 32.036 31.823 -0.251 0.000 1.075 11 V HN 0.770 nan 8.190 nan 0.000 0.482 12 S N 0.287 115.993 115.700 0.010 0.000 2.582 12 S HA 0.411 4.881 4.470 0.000 0.000 0.287 12 S C -1.121 173.501 174.600 0.036 0.000 1.146 12 S CA -0.134 58.088 58.200 0.037 0.000 0.941 12 S CB 1.966 65.195 63.200 0.048 0.000 1.115 12 S HN 0.390 nan 8.310 nan 0.000 0.458 13 D N 2.883 123.308 120.400 0.040 0.000 2.571 13 D HA 0.292 4.932 4.640 0.000 0.000 0.239 13 D C 0.623 176.947 176.300 0.039 0.000 1.267 13 D CA -0.091 53.934 54.000 0.041 0.000 0.823 13 D CB 0.458 41.281 40.800 0.039 0.000 1.056 13 D HN 0.494 nan 8.370 nan 0.000 0.494 14 K N -0.427 119.997 120.400 0.040 0.000 2.551 14 K HA 0.216 4.536 4.320 0.000 0.000 0.192 14 K C 0.506 177.129 176.600 0.038 0.000 1.027 14 K CA 0.462 56.771 56.287 0.037 0.000 1.059 14 K CB 0.289 32.813 32.500 0.039 0.000 0.831 14 K HN 0.175 nan 8.250 nan 0.000 0.508 15 M N 0.261 119.886 119.600 0.043 0.000 2.535 15 M HA 0.240 4.720 4.480 0.000 0.000 0.314 15 M C -0.771 175.559 176.300 0.050 0.000 1.153 15 M CA -0.734 54.593 55.300 0.046 0.000 0.924 15 M CB 2.386 35.016 32.600 0.051 0.000 1.710 15 M HN -0.124 nan 8.290 nan 0.000 0.451 16 Q N 2.212 122.042 119.800 0.050 0.000 2.281 16 Q HA 0.132 4.472 4.340 0.000 0.000 0.267 16 Q C -0.523 175.523 176.000 0.077 0.000 1.053 16 Q CA 0.287 56.122 55.803 0.054 0.000 0.905 16 Q CB 0.280 29.046 28.738 0.047 0.000 1.195 16 Q HN 0.484 nan 8.270 nan 0.000 0.398 17 K N 0.725 121.169 120.400 0.074 0.000 3.071 17 K HA -0.185 4.135 4.320 0.000 0.000 0.265 17 K C -0.860 175.829 176.600 0.149 0.000 1.060 17 K CA 0.708 57.050 56.287 0.091 0.000 0.767 17 K CB -1.686 30.895 32.500 0.135 0.000 1.241 17 K HN 0.630 nan 8.250 nan 0.000 0.486 18 T N -0.751 113.870 114.554 0.113 0.000 2.942 18 T HA 0.528 4.878 4.350 0.000 0.000 0.327 18 T C -0.704 174.043 174.700 0.079 0.000 1.360 18 T CA -0.444 61.732 62.100 0.126 0.000 1.055 18 T CB 2.447 71.388 68.868 0.122 0.000 1.261 18 T HN 0.253 nan 8.240 nan 0.000 0.485 19 V N -0.684 119.268 119.914 0.064 0.000 3.040 19 V HA 0.934 5.054 4.120 0.000 0.000 0.312 19 V C -0.707 175.401 176.094 0.024 0.000 1.115 19 V CA -0.825 61.498 62.300 0.038 0.000 0.998 19 V CB 2.195 34.032 31.823 0.024 0.000 1.042 19 V HN 0.851 nan 8.190 nan 0.000 0.433 20 T N 2.559 117.116 114.554 0.004 0.000 2.770 20 T HA 0.598 4.948 4.350 0.000 0.000 0.297 20 T C -0.396 174.269 174.700 -0.058 0.000 0.997 20 T CA -0.249 61.842 62.100 -0.015 0.000 0.949 20 T CB 0.954 69.811 68.868 -0.018 0.000 0.941 20 T HN 0.744 nan 8.240 nan 0.000 0.457 21 V N 5.138 125.019 119.914 -0.056 0.000 2.328 21 V HA 0.349 4.470 4.120 0.000 0.000 0.278 21 V C 0.010 176.045 176.094 -0.098 0.000 1.021 21 V CA -0.963 61.277 62.300 -0.100 0.000 0.838 21 V CB 1.092 32.835 31.823 -0.134 0.000 0.999 21 V HN 0.685 nan 8.190 nan 0.000 0.447 22 L N 7.270 128.405 121.223 -0.147 0.000 2.319 22 L HA 0.519 4.859 4.340 0.000 0.000 0.280 22 L C -0.205 176.599 176.870 -0.111 0.000 1.099 22 L CA 0.621 55.379 54.840 -0.137 0.000 0.828 22 L CB 1.254 43.164 42.059 -0.249 0.000 1.150 22 L HN 0.426 nan 8.230 nan 0.000 0.442 23 V N 5.262 125.138 119.914 -0.062 0.000 2.513 23 V HA 0.487 4.607 4.120 0.000 0.000 0.299 23 V C -0.097 175.978 176.094 -0.032 0.000 1.035 23 V CA -0.769 61.462 62.300 -0.114 0.000 0.889 23 V CB 1.716 33.375 31.823 -0.272 0.000 0.988 23 V HN 0.763 nan 8.190 nan 0.000 0.440 24 E N 3.615 123.793 120.200 -0.038 0.000 2.202 24 E HA 0.587 4.937 4.350 0.000 0.000 0.272 24 E C -0.711 175.898 176.600 0.014 0.000 0.951 24 E CA -0.809 55.596 56.400 0.008 0.000 0.813 24 E CB 2.679 32.385 29.700 0.009 0.000 1.151 24 E HN 0.461 nan 8.360 nan 0.000 0.398 25 R N 2.802 123.338 120.500 0.061 0.000 2.510 25 R HA 0.107 4.447 4.340 0.000 0.000 0.294 25 R C -1.106 175.301 176.300 0.179 0.000 1.056 25 R CA -0.382 55.767 56.100 0.083 0.000 0.918 25 R CB 1.288 31.622 30.300 0.057 0.000 1.187 25 R HN 0.661 nan 8.270 nan 0.000 0.437 26 Q N 4.485 124.385 119.800 0.166 0.000 2.214 26 Q HA 0.643 4.983 4.340 0.000 0.000 0.251 26 Q C -1.044 175.154 176.000 0.330 0.000 0.936 26 Q CA -0.640 55.279 55.803 0.195 0.000 0.894 26 Q CB 1.608 30.399 28.738 0.089 0.000 1.252 26 Q HN 0.517 nan 8.270 nan 0.000 0.448 27 F N -2.791 117.172 119.950 0.022 0.000 2.793 27 F HA 0.543 5.071 4.527 0.000 0.000 0.316 27 F C -3.223 172.599 175.800 0.036 0.000 1.147 27 F CA -2.343 55.671 58.000 0.022 0.000 0.930 27 F CB 0.480 39.487 39.000 0.012 0.000 1.277 27 F HN 0.374 nan 8.300 nan 0.000 0.443 28 P HA 0.085 nan 4.420 nan 0.000 0.271 28 P C -0.945 176.230 177.300 -0.208 0.000 1.216 28 P CA 0.238 63.264 63.100 -0.124 0.000 0.776 28 P CB 0.297 32.024 31.700 0.046 0.000 0.881 29 H N 6.117 125.056 119.070 -0.219 0.000 2.899 29 H HA 0.069 4.626 4.556 0.000 0.000 0.303 29 H C -1.479 173.837 175.328 -0.021 0.000 1.042 29 H CA -1.854 54.122 56.048 -0.121 0.000 1.479 29 H CB 0.545 30.302 29.762 -0.010 0.000 1.493 29 H HN 0.279 nan 8.280 nan 0.000 0.534 30 P HA -0.070 nan 4.420 nan 0.000 0.299 30 P C 0.467 177.838 177.300 0.118 0.000 1.515 30 P CA 0.420 63.584 63.100 0.106 0.000 0.770 30 P CB 0.042 31.773 31.700 0.051 0.000 1.614 31 L N -3.233 118.109 121.223 0.199 0.000 3.094 31 L HA 0.194 4.535 4.340 0.000 0.000 0.338 31 L C 0.619 177.251 176.870 -0.397 0.000 1.018 31 L CA 0.730 55.465 54.840 -0.175 0.000 1.520 31 L CB -0.377 41.456 42.059 -0.377 0.000 2.533 31 L HN -0.240 nan 8.230 nan 0.000 0.576 32 Y N 0.299 120.504 120.300 -0.157 0.000 2.555 32 Y HA 0.570 5.121 4.550 0.000 0.000 0.259 32 Y C 1.803 177.639 175.900 -0.108 0.000 1.179 32 Y CA 0.162 58.107 58.100 -0.259 0.000 1.230 32 Y CB 0.527 38.650 38.460 -0.563 0.000 1.146 32 Y HN 0.309 nan 8.280 nan 0.000 0.526 33 G N 1.246 110.097 108.800 0.085 0.000 3.729 33 G HA2 -0.452 3.509 3.960 0.000 0.000 0.327 33 G HA3 -0.452 3.509 3.960 0.000 0.000 0.327 33 G C 0.400 175.336 174.900 0.060 0.000 1.293 33 G CA 0.378 45.517 45.100 0.065 0.000 1.011 33 G HN 0.343 nan 8.290 nan 0.000 0.673 34 K N 0.640 121.062 120.400 0.037 0.000 2.412 34 K HA -0.041 4.279 4.320 0.000 0.000 0.245 34 K C 0.506 177.090 176.600 -0.028 0.000 1.044 34 K CA 0.711 57.002 56.287 0.007 0.000 1.125 34 K CB -0.169 32.331 32.500 0.001 0.000 0.719 34 K HN 0.646 nan 8.250 nan 0.000 0.454 35 V N 7.032 126.914 119.914 -0.054 0.000 2.521 35 V HA 0.069 4.189 4.120 0.000 0.000 0.286 35 V C 0.651 176.657 176.094 -0.147 0.000 1.034 35 V CA 0.007 62.237 62.300 -0.116 0.000 1.045 35 V CB 0.156 31.945 31.823 -0.057 0.000 0.974 35 V HN 0.568 nan 8.190 nan 0.000 0.480 36 I N 1.922 122.306 120.570 -0.311 0.000 2.377 36 I HA 0.585 4.755 4.170 0.000 0.000 0.293 36 I C -0.107 175.929 176.117 -0.136 0.000 0.987 36 I CA -0.814 60.355 61.300 -0.218 0.000 1.185 36 I CB 1.152 38.997 38.000 -0.258 0.000 1.341 36 I HN 0.449 nan 8.210 nan 0.000 0.455 37 K N 5.282 125.673 120.400 -0.016 0.000 2.312 37 K HA 0.365 4.685 4.320 0.000 0.000 0.287 37 K C -0.699 175.964 176.600 0.106 0.000 1.062 37 K CA -0.473 55.845 56.287 0.052 0.000 0.934 37 K CB 0.720 33.246 32.500 0.043 0.000 1.027 37 K HN 0.597 nan 8.250 nan 0.000 0.478 38 R N 1.850 122.456 120.500 0.178 0.000 2.513 38 R HA 0.264 4.604 4.340 0.000 0.000 0.301 38 R C -1.249 175.135 176.300 0.140 0.000 0.968 38 R CA -0.332 55.884 56.100 0.193 0.000 0.872 38 R CB 1.515 32.011 30.300 0.327 0.000 1.177 38 R HN 0.735 nan 8.270 nan 0.000 0.444 39 S N 2.274 118.041 115.700 0.113 0.000 2.638 39 S HA 0.753 5.223 4.470 0.000 0.000 0.302 39 S C -0.967 173.695 174.600 0.102 0.000 1.096 39 S CA -0.889 57.367 58.200 0.093 0.000 0.953 39 S CB 2.226 65.472 63.200 0.076 0.000 1.107 39 S HN 0.547 nan 8.310 nan 0.000 0.503 40 K N 0.220 120.692 120.400 0.120 0.000 2.562 40 K HA 0.358 4.678 4.320 0.000 0.000 0.267 40 K C -1.886 174.820 176.600 0.177 0.000 0.938 40 K CA -0.638 55.724 56.287 0.126 0.000 0.840 40 K CB 1.550 34.129 32.500 0.132 0.000 1.390 40 K HN 0.740 nan 8.250 nan 0.000 0.428 41 K N 2.627 123.063 120.400 0.061 0.000 2.156 41 K HA 0.341 4.662 4.320 0.000 0.000 0.271 41 K C -1.229 175.369 176.600 -0.003 0.000 0.995 41 K CA -0.691 55.636 56.287 0.066 0.000 0.890 41 K CB 0.856 33.351 32.500 -0.007 0.000 1.073 41 K HN 0.313 nan 8.250 nan 0.000 0.454 42 Y N 1.146 121.366 120.300 -0.133 0.000 2.485 42 Y HA 0.342 4.892 4.550 0.000 0.000 0.345 42 Y C -0.158 175.689 175.900 -0.088 0.000 0.998 42 Y CA -1.121 56.896 58.100 -0.137 0.000 1.059 42 Y CB 1.398 39.660 38.460 -0.331 0.000 1.234 42 Y HN 0.278 nan 8.280 nan 0.000 0.461 43 L N 3.361 124.652 121.223 0.114 0.000 2.287 43 L HA 0.615 4.955 4.340 0.000 0.000 0.280 43 L C 0.306 177.253 176.870 0.128 0.000 1.055 43 L CA -0.782 54.112 54.840 0.090 0.000 0.863 43 L CB 0.327 42.427 42.059 0.069 0.000 1.245 43 L HN 0.747 nan 8.230 nan 0.000 0.432 44 A N 1.716 124.589 122.820 0.089 0.000 2.366 44 A HA 0.226 4.546 4.320 0.000 0.000 0.249 44 A C -0.475 177.194 177.584 0.143 0.000 1.084 44 A CA -0.138 51.961 52.037 0.103 0.000 0.794 44 A CB 0.161 19.154 19.000 -0.013 0.000 1.034 44 A HN 0.711 nan 8.150 nan 0.000 0.491 45 H N 0.429 119.521 119.070 0.037 0.000 2.597 45 H HA 0.447 5.003 4.556 0.000 0.000 0.303 45 H C -1.269 174.073 175.328 0.022 0.000 1.057 45 H CA -0.715 55.352 56.048 0.033 0.000 1.261 45 H CB 0.921 30.706 29.762 0.038 0.000 1.397 45 H HN 0.503 nan 8.280 nan 0.000 0.461 46 D N 7.103 127.402 120.400 -0.169 0.000 2.736 46 D HA 0.170 4.811 4.640 0.000 0.000 0.293 46 D C -1.768 174.385 176.300 -0.244 0.000 1.241 46 D CA -2.400 51.504 54.000 -0.160 0.000 0.965 46 D CB 0.810 41.633 40.800 0.040 0.000 0.992 46 D HN 0.438 nan 8.370 nan 0.000 0.510 47 P HA -0.128 nan 4.420 nan 0.000 0.226 47 P C 0.601 177.842 177.300 -0.098 0.000 1.146 47 P CA 0.834 63.750 63.100 -0.307 0.000 0.773 47 P CB 0.487 31.982 31.700 -0.343 0.000 0.772 48 E N -0.424 119.733 120.200 -0.071 0.000 2.474 48 E HA 0.008 4.358 4.350 0.000 0.000 0.195 48 E C -0.083 176.516 176.600 -0.001 0.000 1.039 48 E CA -0.236 56.154 56.400 -0.017 0.000 0.881 48 E CB -0.046 29.657 29.700 0.005 0.000 0.970 48 E HN 0.104 nan 8.360 nan 0.000 0.486 49 E N 1.096 121.302 120.200 0.010 0.000 2.246 49 E HA -0.241 4.109 4.350 0.000 0.000 0.173 49 E C 0.503 177.111 176.600 0.013 0.000 1.532 49 E CA 1.138 57.554 56.400 0.026 0.000 0.672 49 E CB -0.921 28.789 29.700 0.017 0.000 1.078 49 E HN 0.586 nan 8.360 nan 0.000 0.338 50 K N -1.314 119.101 120.400 0.024 0.000 2.511 50 K HA 0.065 4.385 4.320 0.000 0.000 0.206 50 K C 0.279 176.769 176.600 -0.183 0.000 1.333 50 K CA -0.240 55.985 56.287 -0.103 0.000 0.957 50 K CB 0.324 32.705 32.500 -0.199 0.000 1.172 50 K HN 0.007 nan 8.250 nan 0.000 0.547 51 Y N 3.752 124.039 120.300 -0.022 0.000 2.335 51 Y HA 0.247 4.797 4.550 0.001 0.000 0.331 51 Y C 0.340 176.232 175.900 -0.014 0.000 1.094 51 Y CA -0.518 57.570 58.100 -0.019 0.000 1.253 51 Y CB 0.949 39.396 38.460 -0.022 0.000 1.203 51 Y HN 0.027 nan 8.280 nan 0.000 0.508 52 K N 2.510 122.968 120.400 0.096 0.000 2.395 52 K HA 0.435 4.755 4.320 0.000 0.000 0.245 52 K C -1.045 175.586 176.600 0.052 0.000 1.017 52 K CA -1.295 55.028 56.287 0.059 0.000 0.852 52 K CB 1.254 33.767 32.500 0.021 0.000 1.311 52 K HN 0.589 nan 8.250 nan 0.000 0.452 53 L N 1.240 122.485 121.223 0.037 0.000 2.742 53 L HA 0.011 4.351 4.340 0.000 0.000 0.297 53 L C 1.260 178.144 176.870 0.024 0.000 1.238 53 L CA 2.978 57.835 54.840 0.028 0.000 0.895 53 L CB -0.626 41.449 42.059 0.027 0.000 1.166 53 L HN 1.102 nan 8.230 nan 0.000 0.494 54 G N 2.413 111.223 108.800 0.018 0.000 2.527 54 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 54 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 54 G C 0.167 175.078 174.900 0.019 0.000 1.177 54 G CA 0.038 45.146 45.100 0.014 0.000 0.695 54 G HN 0.743 nan 8.290 nan 0.000 0.517 55 D N 1.088 121.511 120.400 0.039 0.000 2.648 55 D HA 0.284 4.925 4.640 0.000 0.000 0.229 55 D C 0.521 176.847 176.300 0.044 0.000 1.119 55 D CA 0.729 54.768 54.000 0.065 0.000 0.850 55 D CB 1.301 42.191 40.800 0.150 0.000 1.169 55 D HN 0.351 nan 8.370 nan 0.000 0.489 56 V N 3.795 123.729 119.914 0.034 0.000 2.294 56 V HA 0.216 4.336 4.120 0.000 0.000 0.272 56 V C 0.607 176.704 176.094 0.005 0.000 1.027 56 V CA -0.614 61.687 62.300 0.001 0.000 0.823 56 V CB 1.042 32.861 31.823 -0.007 0.000 1.030 56 V HN 0.385 nan 8.190 nan 0.000 0.457 57 V N 1.707 121.603 119.914 -0.030 0.000 3.177 57 V HA 0.683 4.803 4.120 0.000 0.000 0.319 57 V C -0.216 175.813 176.094 -0.109 0.000 1.125 57 V CA -0.871 61.393 62.300 -0.061 0.000 1.029 57 V CB 2.155 33.878 31.823 -0.167 0.000 1.119 57 V HN 0.703 nan 8.190 nan 0.000 0.452 58 E N 1.532 121.666 120.200 -0.108 0.000 2.175 58 E HA 0.481 4.831 4.350 0.000 0.000 0.278 58 E C -1.190 175.331 176.600 -0.132 0.000 0.969 58 E CA -0.715 55.621 56.400 -0.108 0.000 0.796 58 E CB 1.746 31.411 29.700 -0.060 0.000 1.104 58 E HN 0.517 nan 8.360 nan 0.000 0.395 59 I N 3.776 124.256 120.570 -0.151 0.000 2.437 59 I HA 0.415 4.585 4.170 0.000 0.000 0.298 59 I C 0.210 176.361 176.117 0.057 0.000 0.984 59 I CA -0.725 60.508 61.300 -0.113 0.000 1.214 59 I CB 1.119 38.916 38.000 -0.339 0.000 1.365 59 I HN 0.540 nan 8.210 nan 0.000 0.469 60 I N 3.946 124.653 120.570 0.228 0.000 2.465 60 I HA 0.295 4.466 4.170 0.000 0.000 0.291 60 I C 0.305 176.577 176.117 0.258 0.000 1.014 60 I CA -0.626 60.817 61.300 0.238 0.000 1.093 60 I CB 1.732 39.785 38.000 0.088 0.000 1.267 60 I HN 0.700 nan 8.210 nan 0.000 0.431 61 E N 5.286 125.519 120.200 0.054 0.000 2.465 61 E HA 0.166 4.517 4.350 0.000 0.000 0.260 61 E C -1.139 175.291 176.600 -0.283 0.000 0.980 61 E CA 0.368 56.495 56.400 -0.456 0.000 0.927 61 E CB 0.619 30.166 29.700 -0.255 0.000 0.934 61 E HN 0.654 nan 8.360 nan 0.000 0.459 62 S N 3.281 118.762 115.700 -0.365 0.000 2.671 62 S HA 0.339 4.810 4.470 0.000 0.000 0.277 62 S C -0.991 173.512 174.600 -0.163 0.000 1.165 62 S CA -0.983 57.114 58.200 -0.173 0.000 0.822 62 S CB 1.286 64.440 63.200 -0.075 0.000 1.150 62 S HN 0.615 nan 8.310 nan 0.000 0.479 63 R N 1.514 121.958 120.500 -0.094 0.000 2.570 63 R HA 0.150 4.490 4.340 0.000 0.000 0.277 63 R C -2.751 173.500 176.300 -0.081 0.000 1.039 63 R CA -0.908 55.145 56.100 -0.078 0.000 1.065 63 R CB -0.451 29.819 30.300 -0.049 0.000 0.964 63 R HN 0.235 nan 8.270 nan 0.000 0.428 64 P HA -0.071 nan 4.420 nan 0.000 0.258 64 P C 0.005 177.261 177.300 -0.073 0.000 1.172 64 P CA 0.631 63.689 63.100 -0.070 0.000 0.762 64 P CB 0.253 31.919 31.700 -0.057 0.000 0.764 65 I N 1.102 121.620 120.570 -0.086 0.000 3.526 65 I HA 0.042 4.212 4.170 0.000 0.000 0.294 65 I C 0.142 176.191 176.117 -0.113 0.000 1.229 65 I CA 0.449 61.665 61.300 -0.140 0.000 1.408 65 I CB 0.140 37.991 38.000 -0.248 0.000 1.127 65 I HN 0.364 nan 8.210 nan 0.000 0.439 66 S N 0.846 116.504 115.700 -0.069 0.000 2.523 66 S HA 0.061 4.531 4.470 0.000 0.000 0.335 66 S C -0.248 174.337 174.600 -0.025 0.000 0.817 66 S CA -1.045 57.127 58.200 -0.046 0.000 0.800 66 S CB 0.129 63.299 63.200 -0.050 0.000 1.106 66 S HN 0.257 nan 8.310 nan 0.000 0.490 67 K N 1.577 121.965 120.400 -0.021 0.000 4.678 67 K HA -0.258 4.063 4.320 0.000 0.000 0.256 67 K C 0.725 177.322 176.600 -0.006 0.000 0.721 67 K CA 1.540 57.819 56.287 -0.013 0.000 0.722 67 K CB -0.429 32.064 32.500 -0.011 0.000 2.169 67 K HN 0.832 nan 8.250 nan 0.000 0.381 68 R N 0.595 121.095 120.500 0.001 0.000 1.621 68 R HA -0.026 4.314 4.340 0.000 0.000 0.327 68 R C -1.159 175.168 176.300 0.044 0.000 0.200 68 R CA 1.037 57.145 56.100 0.012 0.000 1.485 68 R CB -0.488 29.818 30.300 0.009 0.000 1.737 68 R HN 0.462 nan 8.270 nan 0.000 0.194 69 K N 0.790 121.211 120.400 0.034 0.000 2.389 69 K HA 0.457 4.777 4.320 0.000 0.000 0.261 69 K C -0.292 176.331 176.600 0.038 0.000 1.014 69 K CA -0.580 55.744 56.287 0.061 0.000 0.920 69 K CB 1.475 33.983 32.500 0.014 0.000 1.149 69 K HN -0.084 nan 8.250 nan 0.000 0.444 70 R N 1.837 122.392 120.500 0.092 0.000 2.642 70 R HA 0.312 4.652 4.340 0.000 0.000 0.435 70 R C -1.209 174.912 176.300 -0.298 0.000 1.046 70 R CA -0.115 55.934 56.100 -0.085 0.000 1.103 70 R CB 0.330 30.555 30.300 -0.124 0.000 1.425 70 R HN 0.388 nan 8.270 nan 0.000 0.586 71 F N -1.001 118.980 119.950 0.052 0.000 2.664 71 F HA 0.597 5.124 4.527 0.000 0.000 0.317 71 F C -0.128 175.703 175.800 0.052 0.000 1.108 71 F CA -0.870 57.160 58.000 0.049 0.000 0.957 71 F CB 1.742 40.784 39.000 0.069 0.000 1.365 71 F HN -0.335 nan 8.300 nan 0.000 0.475 72 R N 0.346 120.999 120.500 0.255 0.000 2.668 72 R HA 0.590 4.930 4.340 0.000 0.000 0.272 72 R C -1.889 174.431 176.300 0.033 0.000 1.019 72 R CA -1.123 55.057 56.100 0.134 0.000 0.894 72 R CB 2.375 32.738 30.300 0.106 0.000 1.228 72 R HN 0.328 nan 8.270 nan 0.000 0.460 73 V N 4.332 124.189 119.914 -0.096 0.000 2.403 73 V HA -0.047 4.073 4.120 0.000 0.000 0.265 73 V C 1.675 177.652 176.094 -0.195 0.000 1.034 73 V CA 0.090 62.222 62.300 -0.281 0.000 1.036 73 V CB 0.465 31.874 31.823 -0.689 0.000 1.032 73 V HN 0.654 nan 8.190 nan 0.000 0.478 74 L N 5.929 127.082 121.223 -0.116 0.000 2.005 74 L HA 0.077 4.417 4.340 0.000 0.000 0.207 74 L C 1.137 178.004 176.870 -0.005 0.000 1.072 74 L CA 1.955 56.772 54.840 -0.039 0.000 0.744 74 L CB -0.218 41.830 42.059 -0.018 0.000 0.895 74 L HN 0.944 nan 8.230 nan 0.000 0.433 75 R N -2.018 118.472 120.500 -0.017 0.000 2.828 75 R HA 0.340 4.680 4.340 0.000 0.000 0.280 75 R C -1.586 174.801 176.300 0.145 0.000 1.020 75 R CA -0.891 55.281 56.100 0.119 0.000 0.855 75 R CB 0.767 31.118 30.300 0.086 0.000 1.278 75 R HN -0.052 nan 8.270 nan 0.000 0.495 76 L N 0.763 122.156 121.223 0.284 0.000 2.375 76 L HA 0.693 5.033 4.340 0.000 0.000 0.268 76 L C -1.118 175.808 176.870 0.093 0.000 1.058 76 L CA -0.491 54.483 54.840 0.224 0.000 0.803 76 L CB 2.083 44.299 42.059 0.261 0.000 1.212 76 L HN 0.517 nan 8.230 nan 0.000 0.451 77 V N 3.877 123.827 119.914 0.060 0.000 2.488 77 V HA 0.364 4.484 4.120 0.000 0.000 0.293 77 V C -0.751 175.357 176.094 0.023 0.000 1.027 77 V CA -0.564 61.753 62.300 0.029 0.000 0.862 77 V CB 1.006 32.836 31.823 0.012 0.000 1.008 77 V HN 0.908 nan 8.190 nan 0.000 0.428 78 E N 3.167 123.377 120.200 0.017 0.000 5.927 78 E HA -0.175 4.175 4.350 0.000 0.000 0.230 78 E C -0.231 176.378 176.600 0.015 0.000 1.566 78 E CA 0.749 57.155 56.400 0.011 0.000 1.286 78 E CB -0.306 29.397 29.700 0.006 0.000 0.975 78 E HN 0.852 nan 8.360 nan 0.000 0.314 79 S N 3.209 118.915 115.700 0.010 0.000 2.640 79 S HA 0.642 5.113 4.470 0.000 0.000 0.262 79 S C 0.697 175.301 174.600 0.007 0.000 1.232 79 S CA 0.417 58.622 58.200 0.010 0.000 0.988 79 S CB 0.841 64.037 63.200 -0.007 0.000 1.034 79 S HN 1.733 nan 8.310 nan 0.000 0.569 80 G N 1.793 110.597 108.800 0.006 0.000 2.438 80 G HA2 -0.180 3.781 3.960 0.000 0.000 0.191 80 G HA3 -0.180 3.781 3.960 0.000 0.000 0.191 80 G C -0.172 174.731 174.900 0.006 0.000 0.240 80 G CA 0.237 45.340 45.100 0.005 0.000 1.036 80 G HN 0.701 nan 8.290 nan 0.000 0.458 81 R N 2.809 123.314 120.500 0.007 0.000 2.499 81 R HA 0.085 4.425 4.340 0.000 0.000 0.252 81 R C 1.437 177.742 176.300 0.009 0.000 1.309 81 R CA -0.798 55.305 56.100 0.006 0.000 1.425 81 R CB -0.043 30.259 30.300 0.004 0.000 1.392 81 R HN 0.482 nan 8.270 nan 0.000 0.766 82 M N 1.347 120.954 119.600 0.011 0.000 2.106 82 M HA -0.208 4.272 4.480 0.000 0.000 0.259 82 M C 1.888 178.199 176.300 0.018 0.000 1.068 82 M CA 1.952 57.262 55.300 0.016 0.000 1.100 82 M CB -0.922 31.687 32.600 0.015 0.000 1.351 82 M HN 0.353 nan 8.290 nan 0.000 0.404 83 D N 0.284 120.692 120.400 0.014 0.000 2.263 83 D HA -0.253 4.387 4.640 0.000 0.000 0.193 83 D C 1.985 178.297 176.300 0.019 0.000 1.013 83 D CA 1.704 55.712 54.000 0.014 0.000 0.892 83 D CB -0.897 39.909 40.800 0.010 0.000 0.909 83 D HN 0.408 nan 8.370 nan 0.000 0.449 84 L N 0.139 121.374 121.223 0.019 0.000 2.049 84 L HA -0.092 4.249 4.340 0.000 0.000 0.203 84 L C 3.039 179.937 176.870 0.046 0.000 1.074 84 L CA 0.544 55.399 54.840 0.024 0.000 0.749 84 L CB -0.418 41.645 42.059 0.008 0.000 0.907 84 L HN -0.086 nan 8.230 nan 0.000 0.439 85 V N 0.243 120.182 119.914 0.043 0.000 2.380 85 V HA -0.323 3.797 4.120 0.000 0.000 0.251 85 V C 2.364 178.520 176.094 0.102 0.000 1.063 85 V CA 1.961 64.309 62.300 0.080 0.000 1.055 85 V CB -0.708 31.148 31.823 0.055 0.000 0.657 85 V HN 0.475 nan 8.190 nan 0.000 0.455 86 E N -0.056 120.178 120.200 0.056 0.000 2.118 86 E HA -0.214 4.136 4.350 0.000 0.000 0.195 86 E C 2.016 178.635 176.600 0.032 0.000 0.992 86 E CA 1.031 57.452 56.400 0.035 0.000 0.804 86 E CB -0.143 29.569 29.700 0.020 0.000 0.741 86 E HN 0.445 nan 8.360 nan 0.000 0.458 87 K N -0.107 120.321 120.400 0.048 0.000 2.486 87 K HA -0.065 4.255 4.320 0.000 0.000 0.194 87 K C 1.420 178.062 176.600 0.069 0.000 1.033 87 K CA 0.557 56.868 56.287 0.040 0.000 1.004 87 K CB -0.189 32.336 32.500 0.041 0.000 0.798 87 K HN 0.261 nan 8.250 nan 0.000 0.495 88 Y N 1.097 121.369 120.300 -0.047 0.000 2.190 88 Y HA 0.061 4.611 4.550 0.000 0.000 0.290 88 Y C 1.831 177.672 175.900 -0.098 0.000 1.115 88 Y CA 0.827 58.888 58.100 -0.066 0.000 1.107 88 Y CB -0.456 37.977 38.460 -0.044 0.000 1.033 88 Y HN -0.165 nan 8.280 nan 0.000 0.502 89 L N 0.010 121.153 121.223 -0.132 0.000 2.051 89 L HA -0.297 4.044 4.340 0.000 0.000 0.214 89 L C 2.390 179.122 176.870 -0.230 0.000 1.076 89 L CA 1.167 55.868 54.840 -0.231 0.000 0.758 89 L CB -0.700 41.322 42.059 -0.063 0.000 0.890 89 L HN 0.321 nan 8.230 nan 0.000 0.433 90 I N -0.040 120.442 120.570 -0.146 0.000 2.113 90 I HA -0.263 3.907 4.170 0.000 0.000 0.238 90 I C 2.723 178.726 176.117 -0.190 0.000 1.070 90 I CA 1.549 62.776 61.300 -0.122 0.000 1.332 90 I CB -0.969 36.994 38.000 -0.062 0.000 1.044 90 I HN 0.285 nan 8.210 nan 0.000 0.402 91 R N -0.016 120.349 120.500 -0.226 0.000 2.133 91 R HA -0.242 4.098 4.340 0.000 0.000 0.247 91 R C 2.334 178.237 176.300 -0.662 0.000 1.151 91 R CA 1.714 57.624 56.100 -0.317 0.000 0.971 91 R CB -0.462 29.678 30.300 -0.267 0.000 0.866 91 R HN 0.365 nan 8.270 nan 0.000 0.447 92 R N 1.009 121.108 120.500 -0.669 0.000 2.075 92 R HA -0.139 4.201 4.340 0.000 0.000 0.232 92 R C 2.097 178.194 176.300 -0.339 0.000 1.126 92 R CA 1.491 57.168 56.100 -0.706 0.000 0.963 92 R CB 0.012 29.974 30.300 -0.564 0.000 0.858 92 R HN 0.300 nan 8.270 nan 0.000 0.435 93 Q N 0.115 119.789 119.800 -0.210 0.000 2.050 93 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 93 Q C 1.819 177.814 176.000 -0.009 0.000 0.980 93 Q CA 1.511 57.265 55.803 -0.081 0.000 0.840 93 Q CB -0.144 28.556 28.738 -0.064 0.000 0.898 93 Q HN 0.467 nan 8.270 nan 0.000 0.424 94 N N 0.042 118.733 118.700 -0.014 0.000 2.182 94 N HA -0.222 4.519 4.740 0.000 0.000 0.192 94 N C 1.601 177.235 175.510 0.207 0.000 1.007 94 N CA 1.342 54.439 53.050 0.079 0.000 0.873 94 N CB -0.291 38.249 38.487 0.088 0.000 0.998 94 N HN 0.307 nan 8.380 nan 0.000 0.436 95 Y N 1.745 122.021 120.300 -0.039 0.000 2.089 95 Y HA -0.117 4.434 4.550 0.000 0.000 0.282 95 Y C 2.360 178.244 175.900 -0.028 0.000 1.139 95 Y CA 0.577 58.657 58.100 -0.034 0.000 1.123 95 Y CB -0.999 37.433 38.460 -0.046 0.000 0.980 95 Y HN 0.142 nan 8.280 nan 0.000 0.493 96 E N -0.293 120.000 120.200 0.154 0.000 2.236 96 E HA -0.240 4.111 4.350 0.000 0.000 0.205 96 E C 1.690 178.318 176.600 0.047 0.000 1.028 96 E CA 1.814 58.257 56.400 0.072 0.000 0.827 96 E CB -0.327 29.396 29.700 0.039 0.000 0.735 96 E HN 0.445 nan 8.360 nan 0.000 0.470 97 S N -0.579 115.152 115.700 0.052 0.000 2.572 97 S HA 0.188 4.659 4.470 0.000 0.000 0.228 97 S C 1.308 175.919 174.600 0.019 0.000 0.963 97 S CA -0.253 57.965 58.200 0.030 0.000 0.939 97 S CB 0.248 63.465 63.200 0.027 0.000 0.804 97 S HN 0.133 nan 8.310 nan 0.000 0.480 98 L N 1.057 122.287 121.223 0.011 0.000 2.640 98 L HA 0.287 4.627 4.340 0.000 0.000 0.230 98 L C 0.725 177.576 176.870 -0.032 0.000 1.123 98 L CA -0.178 54.651 54.840 -0.019 0.000 0.900 98 L CB -0.052 41.974 42.059 -0.056 0.000 1.146 98 L HN 0.214 nan 8.230 nan 0.000 0.484 99 S N 0.444 116.131 115.700 -0.020 0.000 2.625 99 S HA 0.221 4.691 4.470 0.000 0.000 0.262 99 S C 0.451 175.043 174.600 -0.014 0.000 1.223 99 S CA -0.203 57.985 58.200 -0.021 0.000 0.993 99 S CB 0.479 63.673 63.200 -0.010 0.000 1.051 99 S HN 0.194 nan 8.310 nan 0.000 0.562 100 K N 1.040 121.433 120.400 -0.012 0.000 3.301 100 K HA 0.575 4.895 4.320 0.000 0.000 0.170 100 K C -0.143 176.454 176.600 -0.006 0.000 1.061 100 K CA -0.257 56.025 56.287 -0.009 0.000 0.807 100 K CB 0.848 33.341 32.500 -0.011 0.000 0.889 100 K HN 0.644 nan 8.250 nan 0.000 0.564 101 R N 0.000 120.498 120.500 -0.003 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