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 2avy_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.326 176.300 0.044 0.000 0.893 2 R CA 0.000 56.127 56.100 0.044 0.000 0.921 2 R CB 0.000 30.319 30.300 0.032 0.000 0.687 3 S N 0.038 115.770 115.700 0.054 0.000 2.835 3 S HA 0.347 4.817 4.470 0.000 0.000 0.140 3 S C -0.150 174.483 174.600 0.056 0.000 1.131 3 S CA -0.654 57.574 58.200 0.047 0.000 1.110 3 S CB -0.070 63.157 63.200 0.044 0.000 1.683 3 S HN 0.276 nan 8.310 nan 0.000 0.473 4 L N -0.214 121.042 121.223 0.055 0.000 4.194 4 L HA 0.266 4.606 4.340 0.000 0.000 0.409 4 L C 0.932 177.831 176.870 0.049 0.000 1.084 4 L CA -0.320 54.558 54.840 0.062 0.000 1.510 4 L CB 0.069 42.189 42.059 0.101 0.000 1.780 4 L HN 0.337 nan 8.230 nan 0.000 0.634 5 K N 0.614 121.038 120.400 0.039 0.000 9.541 5 K HA -0.253 4.067 4.320 0.000 0.000 0.451 5 K C -0.074 176.546 176.600 0.033 0.000 0.496 5 K CA 2.069 58.374 56.287 0.030 0.000 1.598 5 K CB -0.965 31.548 32.500 0.022 0.000 0.800 5 K HN -0.094 nan 8.250 nan 0.000 1.128 6 K N 1.183 121.603 120.400 0.034 0.000 2.414 6 K HA 0.530 4.850 4.320 0.000 0.000 0.251 6 K C -0.110 176.521 176.600 0.051 0.000 1.037 6 K CA 0.426 56.735 56.287 0.036 0.000 0.980 6 K CB 1.015 33.531 32.500 0.027 0.000 1.280 6 K HN 0.773 nan 8.250 nan 0.000 0.451 7 G N 3.740 112.580 108.800 0.067 0.000 2.614 7 G HA2 -0.081 3.879 3.960 0.000 0.000 0.223 7 G HA3 -0.081 3.879 3.960 0.000 0.000 0.223 7 G C -2.714 172.270 174.900 0.140 0.000 1.171 7 G CA -1.057 44.101 45.100 0.097 0.000 0.938 7 G HN 0.256 nan 8.290 nan 0.000 0.561 8 P HA 0.198 nan 4.420 nan 0.000 0.250 8 P C 0.204 177.636 177.300 0.219 0.000 1.198 8 P CA 0.105 63.302 63.100 0.162 0.000 1.118 8 P CB -0.252 31.521 31.700 0.120 0.000 1.208 9 F N 5.803 125.804 119.950 0.085 0.000 2.410 9 F HA 0.472 4.999 4.527 0.000 0.000 0.334 9 F C 0.281 176.112 175.800 0.051 0.000 1.134 9 F CA -0.443 57.592 58.000 0.059 0.000 1.227 9 F CB 0.456 39.472 39.000 0.026 0.000 1.194 9 F HN 0.188 nan 8.300 nan 0.000 0.571 10 I N 0.684 120.424 120.570 -1.383 0.000 2.827 10 I HA 0.398 4.568 4.170 0.000 0.000 0.298 10 I C -1.650 173.562 176.117 -1.507 0.000 1.235 10 I CA -1.199 59.408 61.300 -1.154 0.000 1.021 10 I CB 2.031 39.630 38.000 -0.668 0.000 1.259 10 I HN 0.418 nan 8.210 nan 0.000 0.427 11 D N 4.568 124.433 120.400 -0.891 0.000 2.382 11 D HA 0.146 4.786 4.640 0.000 0.000 0.259 11 D C 1.141 177.115 176.300 -0.545 0.000 1.224 11 D CA -0.022 53.638 54.000 -0.567 0.000 0.894 11 D CB 1.444 42.111 40.800 -0.222 0.000 1.127 11 D HN 0.577 nan 8.370 nan 0.000 0.487 12 L N 3.306 124.220 121.223 -0.514 0.000 2.129 12 L HA -0.297 4.043 4.340 0.000 0.000 0.212 12 L C 1.947 178.689 176.870 -0.214 0.000 1.087 12 L CA 1.358 56.003 54.840 -0.324 0.000 0.757 12 L CB -0.195 41.754 42.059 -0.183 0.000 0.896 12 L HN 0.647 nan 8.230 nan 0.000 0.434 13 H N 0.192 119.258 119.070 -0.007 0.000 2.292 13 H HA -0.269 4.287 4.556 0.000 0.000 0.292 13 H C 2.174 177.515 175.328 0.021 0.000 1.100 13 H CA 2.210 58.281 56.048 0.038 0.000 1.238 13 H CB -1.069 28.755 29.762 0.103 0.000 1.355 13 H HN 0.513 nan 8.280 nan 0.000 0.484 14 L N -0.748 120.520 121.223 0.075 0.000 2.313 14 L HA 0.066 4.406 4.340 0.000 0.000 0.214 14 L C 2.492 179.310 176.870 -0.087 0.000 1.119 14 L CA 0.709 55.551 54.840 0.003 0.000 0.809 14 L CB -0.638 41.403 42.059 -0.030 0.000 0.933 14 L HN 0.014 nan 8.230 nan 0.000 0.449 15 L N 0.759 121.879 121.223 -0.172 0.000 1.944 15 L HA -0.183 4.157 4.340 0.000 0.000 0.218 15 L C 2.546 179.349 176.870 -0.113 0.000 1.075 15 L CA 1.905 56.606 54.840 -0.231 0.000 0.767 15 L CB -0.793 41.099 42.059 -0.277 0.000 0.890 15 L HN 0.154 nan 8.230 nan 0.000 0.434 16 K N 0.069 120.432 120.400 -0.062 0.000 2.218 16 K HA -0.216 4.104 4.320 0.000 0.000 0.205 16 K C 2.146 178.744 176.600 -0.002 0.000 1.046 16 K CA 1.546 57.822 56.287 -0.019 0.000 0.933 16 K CB -0.291 32.214 32.500 0.007 0.000 0.728 16 K HN 0.469 nan 8.250 nan 0.000 0.454 17 K N 0.157 120.558 120.400 0.002 0.000 1.991 17 K HA -0.056 4.264 4.320 0.000 0.000 0.207 17 K C 2.031 178.634 176.600 0.006 0.000 1.045 17 K CA 0.865 57.160 56.287 0.014 0.000 0.937 17 K CB -0.438 32.079 32.500 0.029 0.000 0.720 17 K HN -0.064 nan 8.250 nan 0.000 0.438 18 V N 2.176 122.086 119.914 -0.007 0.000 2.324 18 V HA -0.327 3.793 4.120 0.000 0.000 0.250 18 V C 1.485 177.589 176.094 0.017 0.000 1.060 18 V CA 2.098 64.401 62.300 0.006 0.000 1.042 18 V CB -0.261 31.564 31.823 0.003 0.000 0.650 18 V HN 0.356 nan 8.190 nan 0.000 0.450 19 E N -0.644 119.561 120.200 0.008 0.000 2.204 19 E HA -0.195 4.155 4.350 0.000 0.000 0.194 19 E C 2.233 178.844 176.600 0.018 0.000 0.989 19 E CA 1.006 57.418 56.400 0.020 0.000 0.824 19 E CB -0.176 29.531 29.700 0.012 0.000 0.756 19 E HN 0.401 nan 8.360 nan 0.000 0.477 20 K N 0.958 121.366 120.400 0.014 0.000 2.098 20 K HA 0.055 4.375 4.320 0.000 0.000 0.203 20 K C 2.020 178.629 176.600 0.015 0.000 1.051 20 K CA 0.985 57.281 56.287 0.015 0.000 0.957 20 K CB -0.115 32.394 32.500 0.015 0.000 0.738 20 K HN 0.093 nan 8.250 nan 0.000 0.447 21 A N 0.867 123.696 122.820 0.015 0.000 1.865 21 A HA -0.131 4.189 4.320 0.000 0.000 0.217 21 A C 2.345 179.938 177.584 0.015 0.000 1.191 21 A CA 1.984 54.030 52.037 0.015 0.000 0.623 21 A CB -0.854 18.156 19.000 0.016 0.000 0.826 21 A HN 0.094 nan 8.150 nan 0.000 0.444 22 V N 0.404 120.330 119.914 0.019 0.000 2.469 22 V HA -0.256 3.864 4.120 0.000 0.000 0.251 22 V C 2.559 178.663 176.094 0.016 0.000 1.064 22 V CA 2.388 64.700 62.300 0.020 0.000 1.066 22 V CB -0.881 30.959 31.823 0.028 0.000 0.667 22 V HN 0.737 nan 8.190 nan 0.000 0.461 23 E N 1.211 121.421 120.200 0.016 0.000 2.070 23 E HA -0.207 4.143 4.350 0.000 0.000 0.197 23 E C 1.935 178.542 176.600 0.011 0.000 1.004 23 E CA 2.131 58.539 56.400 0.014 0.000 0.805 23 E CB -0.387 29.321 29.700 0.014 0.000 0.744 23 E HN 0.532 nan 8.360 nan 0.000 0.451 24 S N -0.619 115.087 115.700 0.010 0.000 2.614 24 S HA 0.477 4.947 4.470 0.000 0.000 0.230 24 S C 0.665 175.268 174.600 0.006 0.000 0.952 24 S CA 0.181 58.385 58.200 0.007 0.000 0.949 24 S CB 0.291 63.495 63.200 0.006 0.000 0.786 24 S HN 0.622 nan 8.310 nan 0.000 0.478 25 G N 2.164 110.968 108.800 0.007 0.000 2.972 25 G HA2 -0.217 3.743 3.960 0.000 0.000 0.265 25 G HA3 -0.217 3.743 3.960 0.000 0.000 0.265 25 G C -0.913 173.990 174.900 0.005 0.000 1.506 25 G CA 0.121 45.224 45.100 0.005 0.000 1.016 25 G HN 0.516 nan 8.290 nan 0.000 0.563 26 D N 0.585 120.986 120.400 0.002 0.000 2.714 26 D HA 0.748 5.388 4.640 0.000 0.000 0.278 26 D C 0.285 176.585 176.300 0.000 0.000 1.102 26 D CA 0.067 54.068 54.000 0.001 0.000 1.108 26 D CB 1.660 42.457 40.800 -0.005 0.000 1.444 26 D HN 0.983 nan 8.370 nan 0.000 0.568 27 K N -2.067 118.333 120.400 0.000 0.000 3.417 27 K HA 0.269 4.589 4.320 0.000 0.000 0.375 27 K C -1.399 175.202 176.600 0.001 0.000 1.013 27 K CA -1.222 55.064 56.287 -0.001 0.000 0.769 27 K CB 0.266 32.767 32.500 0.001 0.000 1.443 27 K HN 0.251 nan 8.250 nan 0.000 0.474 28 K N 0.789 121.189 120.400 -0.000 0.000 2.138 28 K HA 0.334 4.654 4.320 0.000 0.000 0.251 28 K C -2.316 174.287 176.600 0.005 0.000 1.015 28 K CA -1.373 54.915 56.287 0.002 0.000 0.917 28 K CB 0.082 32.578 32.500 -0.007 0.000 1.021 28 K HN 0.450 nan 8.250 nan 0.000 0.485 29 P HA -0.008 nan 4.420 nan 0.000 0.267 29 P C -0.527 176.755 177.300 -0.030 0.000 1.201 29 P CA -0.128 62.971 63.100 -0.003 0.000 0.775 29 P CB 0.397 32.093 31.700 -0.007 0.000 0.854 30 L N 2.433 123.636 121.223 -0.034 0.000 2.280 30 L HA 0.348 4.688 4.340 0.000 0.000 0.287 30 L C 0.991 177.809 176.870 -0.087 0.000 1.023 30 L CA -0.914 53.904 54.840 -0.037 0.000 0.819 30 L CB 0.690 42.748 42.059 -0.002 0.000 1.212 30 L HN 0.488 nan 8.230 nan 0.000 0.420 31 R N 1.852 122.259 120.500 -0.154 0.000 2.566 31 R HA 0.147 4.487 4.340 0.000 0.000 0.273 31 R C -0.579 175.447 176.300 -0.457 0.000 0.981 31 R CA 0.844 56.716 56.100 -0.379 0.000 1.091 31 R CB 0.169 30.193 30.300 -0.460 0.000 0.924 31 R HN 0.681 nan 8.270 nan 0.000 0.411 32 T N 4.221 118.428 114.554 -0.578 0.000 2.993 32 T HA 0.275 4.625 4.350 0.000 0.000 0.312 32 T C 0.014 174.392 174.700 -0.537 0.000 1.115 32 T CA -0.659 61.216 62.100 -0.375 0.000 1.027 32 T CB 0.751 69.561 68.868 -0.096 0.000 1.116 32 T HN 0.640 nan 8.240 nan 0.000 0.464 33 W N 1.034 122.360 121.300 0.043 0.000 2.901 33 W HA 0.108 4.768 4.660 0.000 0.000 0.281 33 W C 0.794 177.321 176.519 0.012 0.000 1.167 33 W CA -0.498 56.847 57.345 0.001 0.000 1.506 33 W CB 0.129 29.619 29.460 0.049 0.000 0.985 33 W HN 0.635 nan 8.180 nan 0.000 0.590 34 S N 1.836 117.725 115.700 0.315 0.000 2.485 34 S HA 0.315 4.785 4.470 0.000 0.000 0.312 34 S C 0.706 175.376 174.600 0.117 0.000 1.102 34 S CA -0.499 57.844 58.200 0.238 0.000 1.066 34 S CB 0.614 64.031 63.200 0.361 0.000 1.102 34 S HN 0.199 nan 8.310 nan 0.000 0.519 35 R N 2.277 122.824 120.500 0.078 0.000 2.127 35 R HA 0.094 4.434 4.340 0.000 0.000 0.217 35 R C 1.806 178.133 176.300 0.046 0.000 1.074 35 R CA 0.399 56.519 56.100 0.034 0.000 0.991 35 R CB -0.233 30.077 30.300 0.016 0.000 0.895 35 R HN 0.554 nan 8.270 nan 0.000 0.450 36 R N 1.811 122.359 120.500 0.080 0.000 2.417 36 R HA -0.070 4.270 4.340 0.000 0.000 0.220 36 R C 1.118 177.479 176.300 0.101 0.000 1.128 36 R CA 1.005 57.168 56.100 0.105 0.000 1.048 36 R CB -0.718 29.671 30.300 0.149 0.000 0.835 36 R HN 0.275 nan 8.270 nan 0.000 0.483 37 S N 0.122 115.840 115.700 0.030 0.000 2.502 37 S HA 0.169 4.639 4.470 0.000 0.000 0.251 37 S C 0.361 174.961 174.600 -0.000 0.000 1.254 37 S CA -0.367 57.792 58.200 -0.069 0.000 0.989 37 S CB 1.023 64.131 63.200 -0.154 0.000 1.015 37 S HN 0.012 nan 8.310 nan 0.000 0.529 38 T N 0.568 115.124 114.554 0.003 0.000 2.916 38 T HA 0.437 4.787 4.350 0.000 0.000 0.298 38 T C -0.292 174.502 174.700 0.155 0.000 1.031 38 T CA -0.593 61.569 62.100 0.104 0.000 0.993 38 T CB 0.753 69.716 68.868 0.158 0.000 1.045 38 T HN 0.548 nan 8.240 nan 0.000 0.454 39 I N 3.903 124.560 120.570 0.145 0.000 2.849 39 I HA 0.034 4.204 4.170 0.000 0.000 0.288 39 I C 0.229 176.480 176.117 0.222 0.000 1.156 39 I CA 0.071 61.463 61.300 0.153 0.000 1.394 39 I CB -0.465 37.619 38.000 0.139 0.000 1.462 39 I HN 0.443 nan 8.210 nan 0.000 0.587 40 F N 9.638 129.588 119.950 -0.000 0.000 2.496 40 F HA 0.128 4.655 4.527 0.000 0.000 0.344 40 F C -0.783 175.024 175.800 0.011 0.000 1.155 40 F CA -1.845 56.154 58.000 -0.002 0.000 1.302 40 F CB 0.314 39.302 39.000 -0.020 0.000 1.159 40 F HN 0.352 nan 8.300 nan 0.000 0.595 41 P HA -0.212 nan 4.420 nan 0.000 0.214 41 P C 0.750 178.063 177.300 0.022 0.000 1.162 41 P CA 2.187 65.254 63.100 -0.055 0.000 0.879 41 P CB -0.182 31.426 31.700 -0.155 0.000 0.786 42 N N 0.431 119.161 118.700 0.050 0.000 2.272 42 N HA -0.161 4.579 4.740 0.000 0.000 0.185 42 N C 1.777 177.342 175.510 0.090 0.000 1.014 42 N CA 1.385 54.483 53.050 0.079 0.000 0.870 42 N CB -1.505 37.052 38.487 0.117 0.000 0.975 42 N HN 0.181 nan 8.380 nan 0.000 0.433 43 M N -0.113 119.563 119.600 0.126 0.000 2.700 43 M HA 0.046 4.526 4.480 0.000 0.000 0.249 43 M C 0.231 176.574 176.300 0.071 0.000 1.082 43 M CA -0.051 55.306 55.300 0.096 0.000 1.077 43 M CB -0.452 32.215 32.600 0.111 0.000 1.477 43 M HN 0.207 nan 8.290 nan 0.000 0.529 44 I N 1.986 122.594 120.570 0.063 0.000 3.015 44 I HA -0.047 4.123 4.170 0.000 0.000 0.309 44 I C 1.240 177.384 176.117 0.044 0.000 1.229 44 I CA 1.018 62.348 61.300 0.050 0.000 1.430 44 I CB -0.190 37.831 38.000 0.036 0.000 1.347 44 I HN 0.598 nan 8.210 nan 0.000 0.544 45 G N 5.733 114.563 108.800 0.051 0.000 2.198 45 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 45 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 45 G C 0.157 175.086 174.900 0.048 0.000 1.025 45 G CA 0.327 45.451 45.100 0.040 0.000 0.769 45 G HN 0.576 nan 8.290 nan 0.000 0.507 46 L N -0.368 120.901 121.223 0.078 0.000 2.687 46 L HA 0.791 5.131 4.340 0.000 0.000 0.252 46 L C 0.933 177.896 176.870 0.155 0.000 1.115 46 L CA 0.181 55.069 54.840 0.080 0.000 0.893 46 L CB 0.930 43.022 42.059 0.054 0.000 1.670 46 L HN 0.223 nan 8.230 nan 0.000 0.531 47 T N 0.609 115.230 114.554 0.112 0.000 2.840 47 T HA 0.749 5.099 4.350 0.000 0.000 0.287 47 T C -0.444 174.262 174.700 0.011 0.000 0.991 47 T CA -0.325 61.852 62.100 0.127 0.000 0.964 47 T CB 1.677 70.630 68.868 0.142 0.000 0.954 47 T HN 0.186 nan 8.240 nan 0.000 0.438 48 I N 1.630 122.158 120.570 -0.069 0.000 2.969 48 I HA 0.839 5.009 4.170 0.000 0.000 0.307 48 I C -0.157 175.878 176.117 -0.136 0.000 1.149 48 I CA -0.991 60.254 61.300 -0.093 0.000 1.008 48 I CB 2.107 40.052 38.000 -0.092 0.000 1.232 48 I HN 0.848 nan 8.210 nan 0.000 0.435 49 A N 2.876 125.629 122.820 -0.112 0.000 2.430 49 A HA 0.986 5.306 4.320 0.000 0.000 0.300 49 A C -1.455 176.013 177.584 -0.193 0.000 1.124 49 A CA -0.718 51.261 52.037 -0.095 0.000 0.766 49 A CB 1.884 20.904 19.000 0.033 0.000 1.328 49 A HN 0.465 nan 8.150 nan 0.000 0.424 50 V N 1.822 121.552 119.914 -0.306 0.000 2.610 50 V HA 0.208 4.328 4.120 0.000 0.000 0.298 50 V C -0.906 174.840 176.094 -0.581 0.000 1.067 50 V CA -0.518 61.529 62.300 -0.421 0.000 0.894 50 V CB 1.444 33.155 31.823 -0.186 0.000 1.015 50 V HN 0.959 nan 8.190 nan 0.000 0.432 51 H N 5.988 124.457 119.070 -1.001 0.000 3.432 51 H HA 0.093 4.649 4.556 0.000 0.000 0.252 51 H C 1.278 176.479 175.328 -0.212 0.000 1.397 51 H CA -0.232 55.436 56.048 -0.633 0.000 1.549 51 H CB 0.213 29.779 29.762 -0.327 0.000 1.699 51 H HN 0.759 nan 8.280 nan 0.000 0.523 52 N N 2.900 121.633 118.700 0.055 0.000 2.466 52 N HA 0.014 4.754 4.740 0.000 0.000 0.211 52 N C 1.194 176.723 175.510 0.031 0.000 1.256 52 N CA 0.634 53.696 53.050 0.019 0.000 0.840 52 N CB -0.050 38.440 38.487 0.004 0.000 1.079 52 N HN 0.739 nan 8.380 nan 0.000 0.466 53 G N 0.707 109.513 108.800 0.011 0.000 2.611 53 G HA2 -0.304 3.656 3.960 0.000 0.000 0.208 53 G HA3 -0.304 3.656 3.960 0.000 0.000 0.208 53 G C 1.274 176.266 174.900 0.153 0.000 1.201 53 G CA 0.159 45.217 45.100 -0.070 0.000 0.739 53 G HN 0.435 nan 8.290 nan 0.000 0.528 54 R N -0.787 119.852 120.500 0.231 0.000 2.062 54 R HA 0.402 4.742 4.340 0.000 0.000 0.218 54 R C 1.411 177.848 176.300 0.228 0.000 1.161 54 R CA 1.024 57.257 56.100 0.222 0.000 0.994 54 R CB -0.034 30.322 30.300 0.093 0.000 0.888 54 R HN 0.399 nan 8.270 nan 0.000 0.442 55 Q N -1.134 118.755 119.800 0.149 0.000 3.078 55 Q HA 0.290 4.630 4.340 0.000 0.000 0.348 55 Q C -0.987 175.067 176.000 0.090 0.000 0.861 55 Q CA -0.619 55.211 55.803 0.045 0.000 0.822 55 Q CB 1.238 29.985 28.738 0.014 0.000 1.395 55 Q HN 0.142 nan 8.270 nan 0.000 0.497 56 H N -0.865 118.093 119.070 -0.186 0.000 2.570 56 H HA 0.681 5.237 4.556 0.000 0.000 0.342 56 H C -0.459 174.787 175.328 -0.137 0.000 1.245 56 H CA -0.600 55.334 56.048 -0.189 0.000 1.318 56 H CB 1.211 30.802 29.762 -0.285 0.000 1.694 56 H HN 0.272 nan 8.280 nan 0.000 0.592 57 V N -1.121 118.768 119.914 -0.041 0.000 2.841 57 V HA 0.541 4.661 4.120 0.000 0.000 0.310 57 V C -2.832 173.161 176.094 -0.168 0.000 1.090 57 V CA -2.389 59.857 62.300 -0.090 0.000 0.930 57 V CB 2.175 33.947 31.823 -0.086 0.000 1.014 57 V HN 0.629 nan 8.190 nan 0.000 0.425 58 P HA 0.298 nan 4.420 nan 0.000 0.269 58 P C -0.818 176.057 177.300 -0.709 0.000 1.209 58 P CA 0.050 62.886 63.100 -0.440 0.000 0.776 58 P CB 1.522 32.956 31.700 -0.442 0.000 0.876 59 V N 3.567 122.988 119.914 -0.822 0.000 2.532 59 V HA 0.284 4.404 4.120 0.000 0.000 0.294 59 V C -0.794 174.935 176.094 -0.608 0.000 1.036 59 V CA -0.282 61.568 62.300 -0.751 0.000 0.876 59 V CB 1.070 32.669 31.823 -0.373 0.000 1.012 59 V HN 0.284 nan 8.190 nan 0.000 0.432 60 F N 3.777 123.544 119.950 -0.306 0.000 2.359 60 F HA 0.531 5.058 4.527 0.000 0.000 0.369 60 F C 0.278 175.969 175.800 -0.182 0.000 1.084 60 F CA -1.244 56.639 58.000 -0.195 0.000 1.096 60 F CB 1.125 40.031 39.000 -0.157 0.000 1.335 60 F HN 0.196 nan 8.300 nan 0.000 0.457 61 V N 2.369 122.308 119.914 0.042 0.000 2.901 61 V HA 0.136 4.256 4.120 0.000 0.000 0.307 61 V C 0.576 176.714 176.094 0.073 0.000 1.084 61 V CA 0.448 62.774 62.300 0.044 0.000 1.184 61 V CB 0.533 32.391 31.823 0.058 0.000 0.941 61 V HN 0.814 nan 8.190 nan 0.000 0.493 62 T N 2.552 117.161 114.554 0.092 0.000 2.916 62 T HA 0.267 4.617 4.350 0.000 0.000 0.292 62 T C 0.617 175.363 174.700 0.078 0.000 1.064 62 T CA -0.411 61.743 62.100 0.091 0.000 1.011 62 T CB 1.711 70.653 68.868 0.122 0.000 1.152 62 T HN 0.724 nan 8.240 nan 0.000 0.510 63 D N 1.133 121.567 120.400 0.058 0.000 2.154 63 D HA -0.220 4.420 4.640 0.000 0.000 0.190 63 D C 1.976 178.305 176.300 0.047 0.000 1.003 63 D CA 2.142 56.167 54.000 0.042 0.000 0.849 63 D CB 0.019 40.838 40.800 0.031 0.000 0.942 63 D HN 0.777 nan 8.370 nan 0.000 0.446 64 E N 0.508 120.744 120.200 0.060 0.000 2.118 64 E HA -0.177 4.173 4.350 0.000 0.000 0.195 64 E C 0.657 177.306 176.600 0.082 0.000 0.992 64 E CA 0.714 57.151 56.400 0.061 0.000 0.804 64 E CB -0.614 29.127 29.700 0.070 0.000 0.741 64 E HN 0.316 nan 8.360 nan 0.000 0.458 65 M N 1.694 121.366 119.600 0.119 0.000 2.842 65 M HA 0.009 4.489 4.480 0.000 0.000 0.314 65 M C -0.209 176.150 176.300 0.099 0.000 1.646 65 M CA 0.022 55.411 55.300 0.149 0.000 1.484 65 M CB 0.403 33.105 32.600 0.170 0.000 1.727 65 M HN 0.049 nan 8.290 nan 0.000 0.468 66 V N 1.180 121.143 119.914 0.081 0.000 3.054 66 V HA 0.223 4.343 4.120 0.000 0.000 0.227 66 V C 1.499 177.612 176.094 0.031 0.000 1.252 66 V CA 0.816 63.130 62.300 0.024 0.000 1.279 66 V CB 0.447 32.265 31.823 -0.009 0.000 1.118 66 V HN 0.817 nan 8.190 nan 0.000 0.504 67 G N -0.915 107.919 108.800 0.057 0.000 3.899 67 G HA2 0.247 4.207 3.960 0.000 0.000 0.293 67 G HA3 0.247 4.207 3.960 0.000 0.000 0.293 67 G C 0.027 175.014 174.900 0.145 0.000 1.054 67 G CA -0.152 44.992 45.100 0.074 0.000 0.846 67 G HN 0.499 nan 8.290 nan 0.000 0.525 68 H N 0.758 119.861 119.070 0.056 0.000 2.482 68 H HA 0.396 4.952 4.556 0.000 0.000 0.344 68 H C -0.124 175.249 175.328 0.075 0.000 1.151 68 H CA -0.623 55.460 56.048 0.058 0.000 1.300 68 H CB 1.219 31.016 29.762 0.059 0.000 1.494 68 H HN -0.103 nan 8.280 nan 0.000 0.542 69 K N 3.638 124.143 120.400 0.176 0.000 2.339 69 K HA -0.045 4.275 4.320 0.000 0.000 0.286 69 K C 0.921 177.477 176.600 -0.073 0.000 1.050 69 K CA -0.271 56.039 56.287 0.039 0.000 0.956 69 K CB 1.233 33.769 32.500 0.060 0.000 0.990 69 K HN 0.426 nan 8.250 nan 0.000 0.475 70 L N 4.549 125.769 121.223 -0.005 0.000 2.021 70 L HA -0.207 4.133 4.340 0.000 0.000 0.215 70 L C 2.057 178.920 176.870 -0.011 0.000 1.074 70 L CA 2.418 57.257 54.840 -0.002 0.000 0.760 70 L CB -0.842 41.214 42.059 -0.005 0.000 0.889 70 L HN 0.971 nan 8.230 nan 0.000 0.433 71 G N -1.421 107.370 108.800 -0.015 0.000 2.503 71 G HA2 -0.327 3.633 3.960 0.000 0.000 0.221 71 G HA3 -0.327 3.633 3.960 0.000 0.000 0.221 71 G C 1.473 176.356 174.900 -0.029 0.000 1.131 71 G CA 0.819 45.912 45.100 -0.012 0.000 0.756 71 G HN 0.474 nan 8.290 nan 0.000 0.572 72 E N -0.220 119.920 120.200 -0.099 0.000 2.114 72 E HA -0.169 4.181 4.350 0.000 0.000 0.199 72 E C 1.981 178.494 176.600 -0.145 0.000 1.008 72 E CA 0.824 57.118 56.400 -0.177 0.000 0.810 72 E CB -0.291 29.118 29.700 -0.485 0.000 0.739 72 E HN 0.485 nan 8.360 nan 0.000 0.456 73 F N -0.063 119.788 119.950 -0.165 0.000 2.802 73 F HA 0.079 4.606 4.527 0.000 0.000 0.300 73 F C 0.691 176.436 175.800 -0.091 0.000 1.168 73 F CA 0.296 58.226 58.000 -0.117 0.000 1.433 73 F CB 0.261 39.182 39.000 -0.131 0.000 1.115 73 F HN -0.189 nan 8.300 nan 0.000 0.582 74 A N 1.602 124.481 122.820 0.098 0.000 2.285 74 A HA 0.519 4.839 4.320 0.000 0.000 0.310 74 A C -2.162 175.443 177.584 0.034 0.000 1.266 74 A CA -1.418 50.648 52.037 0.049 0.000 0.832 74 A CB 0.141 19.140 19.000 -0.002 0.000 1.163 74 A HN -0.046 nan 8.150 nan 0.000 0.499 75 P HA 0.323 nan 4.420 nan 0.000 0.285 75 P C 0.166 177.492 177.300 0.044 0.000 1.282 75 P CA 0.216 63.359 63.100 0.071 0.000 0.778 75 P CB 0.872 32.633 31.700 0.103 0.000 1.222 76 T N -1.983 112.609 114.554 0.063 0.000 3.422 76 T HA 0.151 4.501 4.350 0.000 0.000 0.179 76 T C 0.576 175.281 174.700 0.010 0.000 0.946 76 T CA -0.274 61.846 62.100 0.033 0.000 1.025 76 T CB -0.242 68.653 68.868 0.044 0.000 1.298 76 T HN 0.302 nan 8.240 nan 0.000 0.312 77 R N 1.888 122.421 120.500 0.055 0.000 2.679 77 R HA 0.537 4.877 4.340 0.000 0.000 0.269 77 R C -0.271 175.951 176.300 -0.130 0.000 1.076 77 R CA 0.019 56.136 56.100 0.029 0.000 1.160 77 R CB 0.159 30.527 30.300 0.112 0.000 1.054 77 R HN 0.266 nan 8.270 nan 0.000 0.507 78 T N 1.739 116.195 114.554 -0.163 0.000 2.899 78 T HA 0.441 4.792 4.350 0.000 0.000 0.284 78 T C -0.898 173.659 174.700 -0.237 0.000 1.004 78 T CA -0.260 61.628 62.100 -0.354 0.000 1.043 78 T CB 0.456 69.221 68.868 -0.171 0.000 1.013 78 T HN 0.543 nan 8.240 nan 0.000 0.518 79 Y N -1.039 119.265 120.300 0.006 0.000 2.521 79 Y HA 0.668 5.218 4.550 0.000 0.000 0.326 79 Y C -0.304 175.599 175.900 0.005 0.000 1.176 79 Y CA -1.895 56.208 58.100 0.005 0.000 1.079 79 Y CB 0.534 38.996 38.460 0.003 0.000 1.341 79 Y HN 0.839 nan 8.280 nan 0.000 0.456 80 R N 0.000 120.621 120.500 0.202 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.178 56.100 0.130 0.000 0.921 80 R CB 0.000 30.390 30.300 0.150 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535