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 3fih_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.019 0.000 0.988 3 K CA 0.000 56.296 56.287 0.014 0.000 0.838 3 K CB 0.000 32.509 32.500 0.015 0.000 1.064 4 I N -1.157 119.426 120.570 0.022 0.000 3.223 4 I HA 0.629 4.799 4.170 0.000 0.000 0.317 4 I C -0.895 175.244 176.117 0.037 0.000 1.050 4 I CA -1.103 60.214 61.300 0.029 0.000 1.069 4 I CB 1.109 39.127 38.000 0.030 0.000 1.406 4 I HN 0.469 nan 8.210 nan 0.000 0.596 5 R N 0.998 121.529 120.500 0.051 0.000 2.532 5 R HA 0.560 4.901 4.340 0.000 0.000 0.297 5 R C -1.185 175.167 176.300 0.085 0.000 0.984 5 R CA -0.455 55.683 56.100 0.064 0.000 0.884 5 R CB 2.043 32.387 30.300 0.073 0.000 1.182 5 R HN 0.905 nan 8.270 nan 0.000 0.442 6 T N 0.406 115.004 114.554 0.072 0.000 2.886 6 T HA 0.655 5.005 4.350 0.000 0.000 0.292 6 T C -0.931 173.802 174.700 0.055 0.000 1.012 6 T CA -0.898 61.249 62.100 0.080 0.000 0.982 6 T CB 1.151 70.057 68.868 0.063 0.000 1.018 6 T HN 0.069 nan 8.240 nan 0.000 0.451 7 L N 2.988 124.238 121.223 0.045 0.000 2.381 7 L HA 0.442 4.782 4.340 0.000 0.000 0.274 7 L C -0.177 176.678 176.870 -0.026 0.000 0.988 7 L CA -0.759 54.081 54.840 0.000 0.000 0.824 7 L CB 1.975 44.014 42.059 -0.034 0.000 1.263 7 L HN 0.782 nan 8.230 nan 0.000 0.410 8 Q N 2.986 122.768 119.800 -0.029 0.000 2.369 8 Q HA 0.476 4.816 4.340 0.000 0.000 0.247 8 Q C 0.431 176.397 176.000 -0.056 0.000 1.083 8 Q CA -0.062 55.723 55.803 -0.031 0.000 0.905 8 Q CB 1.363 30.093 28.738 -0.014 0.000 1.305 8 Q HN 0.782 nan 8.270 nan 0.000 0.465 9 G N 1.740 110.501 108.800 -0.066 0.000 2.597 9 G HA2 0.699 4.659 3.960 0.000 0.000 0.317 9 G HA3 0.699 4.659 3.960 0.000 0.000 0.317 9 G C -0.804 174.057 174.900 -0.065 0.000 1.230 9 G CA -0.674 44.376 45.100 -0.085 0.000 0.996 9 G HN 0.306 nan 8.290 nan 0.000 0.490 10 R N -0.216 120.242 120.500 -0.069 0.000 2.483 10 R HA 0.444 4.785 4.340 0.000 0.000 0.303 10 R C -0.081 176.182 176.300 -0.061 0.000 0.987 10 R CA -0.546 55.520 56.100 -0.056 0.000 0.881 10 R CB 1.386 31.652 30.300 -0.057 0.000 1.177 10 R HN 0.442 nan 8.270 nan 0.000 0.451 11 V N 2.519 122.403 119.914 -0.051 0.000 3.083 11 V HA -0.029 4.091 4.120 0.000 0.000 0.303 11 V C 0.894 176.957 176.094 -0.052 0.000 1.151 11 V CA 0.410 62.680 62.300 -0.051 0.000 1.275 11 V CB 1.003 32.803 31.823 -0.039 0.000 0.950 11 V HN 0.607 nan 8.190 nan 0.000 0.506 12 V N 1.730 121.610 119.914 -0.057 0.000 4.210 12 V HA 0.317 4.437 4.120 0.000 0.000 0.481 12 V C 0.025 176.087 176.094 -0.053 0.000 1.776 12 V CA 0.752 63.020 62.300 -0.053 0.000 1.990 12 V CB 0.495 32.283 31.823 -0.058 0.000 1.062 12 V HN 0.975 nan 8.190 nan 0.000 0.513 13 S N 1.401 117.068 115.700 -0.055 0.000 2.277 13 S HA 0.336 4.806 4.470 0.000 0.000 0.230 13 S C -1.556 173.017 174.600 -0.046 0.000 0.893 13 S CA -0.404 57.765 58.200 -0.052 0.000 1.044 13 S CB 1.187 64.346 63.200 -0.068 0.000 1.252 13 S HN 0.603 nan 8.310 nan 0.000 0.393 14 D N 1.443 121.826 120.400 -0.028 0.000 2.649 14 D HA 0.784 5.424 4.640 0.000 0.000 0.249 14 D C 0.246 176.540 176.300 -0.009 0.000 1.112 14 D CA -0.445 53.545 54.000 -0.017 0.000 0.850 14 D CB 1.388 42.178 40.800 -0.017 0.000 1.399 14 D HN 0.242 nan 8.370 nan 0.000 0.503 15 K N 2.665 123.066 120.400 0.002 0.000 3.118 15 K HA 0.202 4.522 4.320 0.000 0.000 0.239 15 K C -0.163 176.447 176.600 0.016 0.000 2.173 15 K CA 0.252 56.543 56.287 0.007 0.000 1.423 15 K CB -0.232 32.272 32.500 0.006 0.000 2.463 15 K HN 0.529 nan 8.250 nan 0.000 0.515 16 M N 3.422 123.041 119.600 0.032 0.000 2.252 16 M HA 0.152 4.632 4.480 0.000 0.000 0.329 16 M C 0.089 176.410 176.300 0.036 0.000 1.101 16 M CA 0.230 55.557 55.300 0.044 0.000 1.117 16 M CB -0.178 32.468 32.600 0.077 0.000 1.563 16 M HN 0.309 nan 8.290 nan 0.000 0.445 17 E N 3.227 123.445 120.200 0.030 0.000 2.324 17 E HA 0.107 4.457 4.350 0.000 0.000 0.271 17 E C -0.402 176.212 176.600 0.022 0.000 1.028 17 E CA -0.035 56.377 56.400 0.020 0.000 0.890 17 E CB 0.545 30.258 29.700 0.021 0.000 1.004 17 E HN 0.784 nan 8.360 nan 0.000 0.431 18 K N 1.083 121.471 120.400 -0.020 0.000 3.349 18 K HA -0.118 4.202 4.320 0.000 0.000 0.310 18 K C -0.774 175.729 176.600 -0.161 0.000 1.267 18 K CA 1.208 57.430 56.287 -0.110 0.000 0.920 18 K CB -1.507 30.988 32.500 -0.008 0.000 1.240 18 K HN 0.621 nan 8.250 nan 0.000 0.453 19 S N 0.489 116.181 115.700 -0.013 0.000 2.571 19 S HA 0.634 5.104 4.470 0.000 0.000 0.284 19 S C -0.292 174.371 174.600 0.105 0.000 1.128 19 S CA -1.036 57.218 58.200 0.089 0.000 0.970 19 S CB 1.870 65.204 63.200 0.224 0.000 1.039 19 S HN 0.343 nan 8.310 nan 0.000 0.485 20 I N -0.389 120.241 120.570 0.100 0.000 2.433 20 I HA 0.749 4.919 4.170 0.000 0.000 0.292 20 I C -0.907 175.202 176.117 -0.014 0.000 1.001 20 I CA -1.183 60.134 61.300 0.027 0.000 1.119 20 I CB 1.503 39.504 38.000 0.001 0.000 1.289 20 I HN 0.221 nan 8.210 nan 0.000 0.438 21 V N 6.621 126.458 119.914 -0.128 0.000 2.406 21 V HA 0.363 4.483 4.120 0.000 0.000 0.272 21 V C 0.283 176.298 176.094 -0.132 0.000 1.043 21 V CA -0.410 61.756 62.300 -0.224 0.000 0.915 21 V CB 1.429 33.062 31.823 -0.316 0.000 0.988 21 V HN 0.584 nan 8.190 nan 0.000 0.466 22 V N 3.953 123.790 119.914 -0.128 0.000 2.581 22 V HA 0.866 4.986 4.120 0.000 0.000 0.303 22 V C 0.232 176.251 176.094 -0.126 0.000 1.041 22 V CA -0.602 61.631 62.300 -0.111 0.000 0.907 22 V CB 1.822 33.581 31.823 -0.107 0.000 0.994 22 V HN 0.956 nan 8.190 nan 0.000 0.442 23 A N 4.880 127.634 122.820 -0.110 0.000 2.343 23 A HA 0.926 5.246 4.320 0.000 0.000 0.316 23 A C -1.108 176.410 177.584 -0.111 0.000 1.104 23 A CA -0.435 51.537 52.037 -0.108 0.000 0.768 23 A CB 0.894 19.840 19.000 -0.090 0.000 1.213 23 A HN 0.692 nan 8.150 nan 0.000 0.456 24 I N 1.788 122.284 120.570 -0.123 0.000 2.389 24 I HA 0.384 4.554 4.170 0.000 0.000 0.288 24 I C -0.028 176.021 176.117 -0.113 0.000 0.999 24 I CA -0.107 61.118 61.300 -0.125 0.000 1.129 24 I CB 1.944 39.850 38.000 -0.156 0.000 1.288 24 I HN 0.646 nan 8.210 nan 0.000 0.444 25 E N 7.569 127.699 120.200 -0.117 0.000 2.165 25 E HA 0.444 4.794 4.350 0.000 0.000 0.266 25 E C -1.246 175.260 176.600 -0.156 0.000 0.889 25 E CA -0.787 55.527 56.400 -0.144 0.000 0.756 25 E CB 1.295 30.890 29.700 -0.176 0.000 1.131 25 E HN 0.538 nan 8.360 nan 0.000 0.411 26 R N 3.384 123.806 120.500 -0.130 0.000 2.803 26 R HA 0.369 4.709 4.340 0.000 0.000 0.276 26 R C -0.844 175.400 176.300 -0.094 0.000 0.978 26 R CA -0.892 55.175 56.100 -0.055 0.000 0.939 26 R CB -0.278 30.037 30.300 0.026 0.000 1.179 26 R HN 0.273 nan 8.270 nan 0.000 0.472 27 F N 1.250 121.176 119.950 -0.039 0.000 2.490 27 F HA 0.190 4.717 4.527 0.000 0.000 0.357 27 F C 0.427 176.299 175.800 0.120 0.000 1.166 27 F CA -0.265 57.728 58.000 -0.011 0.000 1.116 27 F CB 0.729 39.584 39.000 -0.242 0.000 1.171 27 F HN 0.020 nan 8.300 nan 0.000 0.576 28 V N 4.573 124.654 119.914 0.278 0.000 2.439 28 V HA 0.258 4.378 4.120 0.000 0.000 0.282 28 V C 0.171 176.449 176.094 0.307 0.000 1.039 28 V CA -1.038 61.399 62.300 0.229 0.000 0.913 28 V CB 1.578 33.467 31.823 0.110 0.000 0.983 28 V HN 0.569 nan 8.190 nan 0.000 0.460 29 K N 2.574 123.105 120.400 0.219 0.000 2.098 29 K HA 0.349 4.670 4.320 0.000 0.000 0.258 29 K C -0.157 176.427 176.600 -0.026 0.000 0.973 29 K CA -0.729 55.572 56.287 0.023 0.000 0.898 29 K CB 0.802 33.161 32.500 -0.236 0.000 1.057 29 K HN 0.830 nan 8.250 nan 0.000 0.447 30 H N 3.016 122.065 119.070 -0.035 0.000 2.615 30 H HA 0.104 4.661 4.556 0.000 0.000 0.363 30 H C -1.980 173.307 175.328 -0.067 0.000 1.148 30 H CA -1.528 54.515 56.048 -0.009 0.000 1.401 30 H CB 1.562 31.362 29.762 0.063 0.000 1.461 30 H HN 0.472 nan 8.280 nan 0.000 0.588 31 P HA -0.086 nan 4.420 nan 0.000 0.213 31 P C 1.460 178.706 177.300 -0.090 0.000 1.169 31 P CA 0.504 63.478 63.100 -0.209 0.000 0.885 31 P CB 0.442 32.010 31.700 -0.221 0.000 0.779 32 I N -2.420 118.101 120.570 -0.082 0.000 2.852 32 I HA -0.043 4.127 4.170 0.000 0.000 0.264 32 I C 1.300 177.228 176.117 -0.315 0.000 1.179 32 I CA 0.825 61.960 61.300 -0.275 0.000 1.480 32 I CB -0.550 37.212 38.000 -0.398 0.000 1.111 32 I HN -0.082 nan 8.210 nan 0.000 0.441 33 Y N -0.086 120.340 120.300 0.211 0.000 2.481 33 Y HA 0.428 4.978 4.550 0.000 0.000 0.247 33 Y C 1.610 177.511 175.900 0.002 0.000 1.151 33 Y CA 0.003 58.102 58.100 -0.000 0.000 1.238 33 Y CB -0.035 38.291 38.460 -0.224 0.000 1.179 33 Y HN 0.087 nan 8.280 nan 0.000 0.524 34 G N 2.404 111.269 108.800 0.109 0.000 2.372 34 G HA2 -0.349 3.611 3.960 0.000 0.000 0.297 34 G HA3 -0.349 3.611 3.960 0.000 0.000 0.297 34 G C -0.175 174.667 174.900 -0.095 0.000 1.005 34 G CA 0.472 45.543 45.100 -0.049 0.000 1.173 34 G HN 0.379 nan 8.290 nan 0.000 0.511 35 K N 0.323 120.712 120.400 -0.018 0.000 2.502 35 K HA 0.602 4.922 4.320 0.000 0.000 0.254 35 K C 0.225 176.836 176.600 0.018 0.000 0.947 35 K CA -1.132 55.149 56.287 -0.011 0.000 0.834 35 K CB 0.647 33.194 32.500 0.079 0.000 1.112 35 K HN -0.017 nan 8.250 nan 0.000 0.427 36 F N 4.804 124.840 119.950 0.144 0.000 2.545 36 F HA 0.220 4.747 4.527 0.000 0.000 0.348 36 F C 0.831 176.724 175.800 0.155 0.000 1.163 36 F CA 0.176 58.283 58.000 0.179 0.000 1.331 36 F CB 0.301 39.461 39.000 0.266 0.000 1.138 36 F HN 0.396 nan 8.300 nan 0.000 0.602 37 I N -1.398 119.382 120.570 0.351 0.000 3.149 37 I HA 0.449 4.619 4.170 0.000 0.000 0.310 37 I C -1.758 174.386 176.117 0.046 0.000 1.343 37 I CA -1.637 59.757 61.300 0.158 0.000 0.955 37 I CB 2.514 40.591 38.000 0.127 0.000 1.309 37 I HN 0.453 nan 8.210 nan 0.000 0.478 38 K N 1.699 122.072 120.400 -0.045 0.000 2.253 38 K HA 0.669 4.989 4.320 0.000 0.000 0.277 38 K C -0.570 175.995 176.600 -0.058 0.000 1.053 38 K CA -0.665 55.545 56.287 -0.129 0.000 0.892 38 K CB 1.569 33.978 32.500 -0.151 0.000 1.102 38 K HN 0.505 nan 8.250 nan 0.000 0.469 39 R N 2.588 123.059 120.500 -0.050 0.000 2.363 39 R HA 0.113 4.453 4.340 0.000 0.000 0.297 39 R C -0.921 175.352 176.300 -0.046 0.000 1.208 39 R CA -0.342 55.742 56.100 -0.026 0.000 1.121 39 R CB 0.251 30.552 30.300 0.001 0.000 1.124 39 R HN 0.877 nan 8.270 nan 0.000 0.561 40 T N -0.012 114.509 114.554 -0.055 0.000 2.918 40 T HA 0.505 4.855 4.350 0.000 0.000 0.302 40 T C -0.173 174.493 174.700 -0.057 0.000 1.045 40 T CA -0.257 61.803 62.100 -0.067 0.000 1.114 40 T CB 1.228 70.055 68.868 -0.069 0.000 0.965 40 T HN 0.408 nan 8.240 nan 0.000 0.540 41 T N 2.621 117.132 114.554 -0.072 0.000 3.483 41 T HA 0.311 4.661 4.350 0.000 0.000 0.329 41 T C -0.583 174.060 174.700 -0.096 0.000 1.014 41 T CA -0.959 61.100 62.100 -0.068 0.000 1.056 41 T CB 1.197 70.025 68.868 -0.067 0.000 1.090 41 T HN 0.673 nan 8.240 nan 0.000 0.460 42 K N 2.897 123.246 120.400 -0.085 0.000 2.237 42 K HA 0.704 5.024 4.320 0.000 0.000 0.270 42 K C -0.552 175.984 176.600 -0.107 0.000 1.015 42 K CA -0.507 55.718 56.287 -0.104 0.000 0.949 42 K CB 0.982 33.424 32.500 -0.097 0.000 0.976 42 K HN 0.393 nan 8.250 nan 0.000 0.472 43 L N 0.933 122.066 121.223 -0.149 0.000 2.409 43 L HA 0.316 4.656 4.340 0.000 0.000 0.255 43 L C -0.773 176.066 176.870 -0.052 0.000 1.027 43 L CA -1.055 53.700 54.840 -0.142 0.000 0.834 43 L CB 1.985 43.730 42.059 -0.524 0.000 1.426 43 L HN 0.589 nan 8.230 nan 0.000 0.411 44 H N 1.504 120.596 119.070 0.038 0.000 2.685 44 H HA 0.541 5.097 4.556 0.000 0.000 0.307 44 H C -1.362 174.062 175.328 0.161 0.000 1.017 44 H CA -0.374 55.726 56.048 0.088 0.000 1.237 44 H CB 1.328 31.153 29.762 0.105 0.000 1.409 44 H HN 0.169 nan 8.280 nan 0.000 0.488 45 V N 4.971 125.093 119.914 0.346 0.000 2.612 45 V HA 0.105 4.226 4.120 0.000 0.000 0.301 45 V C 0.050 176.312 176.094 0.281 0.000 1.046 45 V CA -0.839 61.640 62.300 0.298 0.000 0.946 45 V CB 1.447 33.378 31.823 0.181 0.000 1.003 45 V HN 0.756 nan 8.190 nan 0.000 0.459 46 H N 2.574 121.742 119.070 0.162 0.000 2.594 46 H HA 0.381 4.937 4.556 0.000 0.000 0.304 46 H C -0.472 174.907 175.328 0.085 0.000 1.068 46 H CA -0.358 55.750 56.048 0.100 0.000 1.308 46 H CB 0.736 30.533 29.762 0.057 0.000 1.409 46 H HN 0.695 nan 8.280 nan 0.000 0.460 47 D N 3.316 123.495 120.400 -0.369 0.000 2.304 47 D HA 0.015 4.655 4.640 0.000 0.000 0.247 47 D C 0.693 176.670 176.300 -0.538 0.000 1.089 47 D CA -0.171 53.655 54.000 -0.290 0.000 0.910 47 D CB 1.311 42.017 40.800 -0.155 0.000 1.199 47 D HN 0.733 nan 8.370 nan 0.000 0.426 48 E N 0.876 120.957 120.200 -0.198 0.000 2.106 48 E HA -0.043 4.307 4.350 0.000 0.000 0.192 48 E C 0.068 176.634 176.600 -0.056 0.000 0.984 48 E CA 0.967 57.333 56.400 -0.056 0.000 0.806 48 E CB 0.088 29.808 29.700 0.033 0.000 0.750 48 E HN 0.485 nan 8.360 nan 0.000 0.458 49 N N 1.207 119.864 118.700 -0.072 0.000 2.287 49 N HA 0.075 4.815 4.740 0.000 0.000 0.289 49 N C -1.362 174.109 175.510 -0.065 0.000 1.066 49 N CA -0.744 52.275 53.050 -0.052 0.000 0.841 49 N CB 0.998 39.474 38.487 -0.017 0.000 1.599 49 N HN -0.060 nan 8.380 nan 0.000 0.476 50 N N 0.549 119.213 118.700 -0.060 0.000 2.530 50 N HA 0.036 4.776 4.740 0.000 0.000 0.273 50 N C -0.029 175.465 175.510 -0.027 0.000 1.173 50 N CA -0.027 52.995 53.050 -0.047 0.000 0.967 50 N CB 1.458 39.925 38.487 -0.033 0.000 1.109 50 N HN 0.867 nan 8.380 nan 0.000 0.453 51 E N -0.668 119.519 120.200 -0.023 0.000 2.534 51 E HA 0.137 4.488 4.350 0.000 0.000 0.179 51 E C -0.168 176.423 176.600 -0.015 0.000 0.916 51 E CA -0.485 55.905 56.400 -0.016 0.000 1.354 51 E CB -0.696 28.995 29.700 -0.014 0.000 1.321 51 E HN 0.437 nan 8.360 nan 0.000 0.663 52 C N 0.243 119.533 119.300 -0.018 0.000 1.442 52 C HA 0.851 5.311 4.460 0.000 0.000 0.246 52 C C 1.689 176.668 174.990 -0.017 0.000 3.054 52 C CA 0.666 59.673 59.018 -0.017 0.000 1.811 52 C CB 0.402 28.130 27.740 -0.020 0.000 2.161 52 C HN 0.736 nan 8.230 nan 0.000 0.294 53 G N -0.735 108.052 108.800 -0.021 0.000 2.201 53 G HA2 0.243 4.203 3.960 0.000 0.000 0.102 53 G HA3 0.243 4.203 3.960 0.000 0.000 0.102 53 G C -1.279 173.606 174.900 -0.026 0.000 0.833 53 G CA 0.040 45.127 45.100 -0.021 0.000 1.207 53 G HN 0.447 nan 8.290 nan 0.000 0.435 54 I N 1.438 121.993 120.570 -0.025 0.000 2.649 54 I HA 0.545 4.715 4.170 0.000 0.000 0.289 54 I C 0.987 177.089 176.117 -0.026 0.000 1.222 54 I CA 0.568 61.851 61.300 -0.028 0.000 1.046 54 I CB 0.848 38.833 38.000 -0.025 0.000 1.272 54 I HN 1.894 nan 8.210 nan 0.000 0.425 55 G N 4.227 113.009 108.800 -0.030 0.000 2.162 55 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 55 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 55 G C -0.021 174.863 174.900 -0.026 0.000 0.976 55 G CA -0.077 45.006 45.100 -0.029 0.000 0.655 55 G HN 0.663 nan 8.290 nan 0.000 0.533 56 D N 1.447 121.832 120.400 -0.025 0.000 2.359 56 D HA 0.313 4.953 4.640 0.000 0.000 0.250 56 D C 1.041 177.328 176.300 -0.022 0.000 1.264 56 D CA -0.055 53.932 54.000 -0.020 0.000 0.911 56 D CB 1.571 42.360 40.800 -0.018 0.000 1.056 56 D HN 0.163 nan 8.370 nan 0.000 0.499 57 V N 2.761 122.663 119.914 -0.019 0.000 2.694 57 V HA 0.069 4.189 4.120 0.000 0.000 0.306 57 V C 0.914 177.001 176.094 -0.012 0.000 1.054 57 V CA 0.100 62.389 62.300 -0.018 0.000 1.161 57 V CB 0.811 32.625 31.823 -0.014 0.000 0.916 57 V HN 0.386 nan 8.190 nan 0.000 0.490 58 V N 1.817 121.724 119.914 -0.012 0.000 3.182 58 V HA 0.709 4.829 4.120 0.000 0.000 0.308 58 V C -0.869 175.228 176.094 0.006 0.000 1.240 58 V CA -1.089 61.211 62.300 -0.001 0.000 1.063 58 V CB 2.310 34.133 31.823 -0.000 0.000 1.076 58 V HN 0.760 nan 8.190 nan 0.000 0.446 59 E N 1.456 121.670 120.200 0.024 0.000 2.187 59 E HA 0.744 5.094 4.350 0.000 0.000 0.268 59 E C -0.915 175.726 176.600 0.068 0.000 0.896 59 E CA -0.599 55.825 56.400 0.039 0.000 0.766 59 E CB 2.582 32.306 29.700 0.041 0.000 1.142 59 E HN 0.821 nan 8.360 nan 0.000 0.408 60 I N -0.570 120.056 120.570 0.093 0.000 3.108 60 I HA 0.730 4.900 4.170 0.000 0.000 0.312 60 I C -0.817 175.466 176.117 0.275 0.000 1.095 60 I CA -1.154 60.261 61.300 0.192 0.000 1.000 60 I CB 2.124 40.238 38.000 0.189 0.000 1.229 60 I HN 0.548 nan 8.210 nan 0.000 0.454 61 R N 1.433 122.163 120.500 0.384 0.000 2.716 61 R HA 0.545 4.885 4.340 0.000 0.000 0.271 61 R C -1.505 174.900 176.300 0.175 0.000 1.028 61 R CA -0.898 55.412 56.100 0.350 0.000 0.883 61 R CB 1.221 31.619 30.300 0.163 0.000 1.250 61 R HN 0.619 nan 8.270 nan 0.000 0.465 62 E N 0.870 121.064 120.200 -0.010 0.000 2.331 62 E HA 0.484 4.835 4.350 0.000 0.000 0.272 62 E C -0.663 175.772 176.600 -0.276 0.000 1.036 62 E CA -0.091 56.021 56.400 -0.481 0.000 0.864 62 E CB 0.898 30.443 29.700 -0.258 0.000 1.035 62 E HN 0.854 nan 8.360 nan 0.000 0.408 63 C N 2.151 121.232 119.300 -0.366 0.000 3.269 63 C HA 0.600 5.060 4.460 0.000 0.000 0.361 63 C C -0.598 174.257 174.990 -0.226 0.000 1.962 63 C CA -1.048 57.837 59.018 -0.221 0.000 1.118 63 C CB -0.096 27.550 27.740 -0.155 0.000 2.272 63 C HN 0.939 nan 8.230 nan 0.000 0.409 64 R N 1.215 121.620 120.500 -0.157 0.000 2.539 64 R HA 0.664 5.005 4.340 0.000 0.000 0.275 64 R C -2.726 173.486 176.300 -0.147 0.000 1.077 64 R CA -0.437 55.583 56.100 -0.133 0.000 1.097 64 R CB -0.431 29.812 30.300 -0.094 0.000 1.018 64 R HN 0.470 nan 8.270 nan 0.000 0.483 65 P HA -0.010 nan 4.420 nan 0.000 0.273 65 P C -0.151 177.088 177.300 -0.103 0.000 1.250 65 P CA -0.332 62.700 63.100 -0.113 0.000 0.793 65 P CB 0.468 32.115 31.700 -0.088 0.000 1.011 66 L N -2.797 118.362 121.223 -0.107 0.000 3.284 66 L HA 0.558 4.899 4.340 0.000 0.000 0.294 66 L C 0.231 177.032 176.870 -0.115 0.000 1.183 66 L CA 0.307 55.069 54.840 -0.130 0.000 1.056 66 L CB 0.285 42.223 42.059 -0.202 0.000 1.513 66 L HN 0.274 nan 8.230 nan 0.000 0.601 67 S N -0.188 115.458 115.700 -0.089 0.000 2.636 67 S HA 0.485 4.956 4.470 0.000 0.000 0.266 67 S C -1.667 172.899 174.600 -0.057 0.000 1.147 67 S CA -0.740 57.416 58.200 -0.073 0.000 0.815 67 S CB 1.090 64.242 63.200 -0.079 0.000 1.119 67 S HN 0.440 nan 8.310 nan 0.000 0.470 68 K N 0.657 121.030 120.400 -0.046 0.000 2.258 68 K HA 0.431 4.751 4.320 0.000 0.000 0.264 68 K C 0.254 176.843 176.600 -0.018 0.000 1.007 68 K CA 0.454 56.724 56.287 -0.028 0.000 0.941 68 K CB -0.194 32.297 32.500 -0.016 0.000 0.966 68 K HN 1.079 nan 8.250 nan 0.000 0.480 69 T N -1.149 113.413 114.554 0.014 0.000 3.760 69 T HA -0.193 4.157 4.350 0.000 0.000 0.366 69 T C -0.436 174.312 174.700 0.080 0.000 0.761 69 T CA 1.010 63.146 62.100 0.060 0.000 1.887 69 T CB -1.398 67.526 68.868 0.093 0.000 1.811 69 T HN 0.695 nan 8.240 nan 0.000 0.749 70 K N 0.124 120.542 120.400 0.030 0.000 2.352 70 K HA 0.799 5.119 4.320 0.000 0.000 0.240 70 K C 0.828 177.381 176.600 -0.079 0.000 1.017 70 K CA -0.390 55.921 56.287 0.039 0.000 0.851 70 K CB 2.200 34.697 32.500 -0.004 0.000 1.261 70 K HN 0.556 nan 8.250 nan 0.000 0.451 71 S N -2.114 113.451 115.700 -0.225 0.000 4.277 71 S HA 0.082 4.552 4.470 0.000 0.000 0.078 71 S C -0.904 173.127 174.600 -0.949 0.000 0.847 71 S CA -0.712 57.144 58.200 -0.573 0.000 1.129 71 S CB -0.722 62.074 63.200 -0.674 0.000 0.700 71 S HN 0.551 nan 8.310 nan 0.000 0.764 72 W N 2.052 123.376 121.300 0.039 0.000 2.950 72 W HA 0.748 5.408 4.660 0.000 0.000 0.340 72 W C -0.071 176.490 176.519 0.070 0.000 1.139 72 W CA -0.130 57.246 57.345 0.052 0.000 1.188 72 W CB 1.630 31.128 29.460 0.064 0.000 1.426 72 W HN 0.200 nan 8.180 nan 0.000 0.531 73 T N -0.443 114.273 114.554 0.270 0.000 2.883 73 T HA 0.579 4.929 4.350 0.000 0.000 0.296 73 T C -1.419 173.397 174.700 0.193 0.000 1.117 73 T CA -0.999 61.225 62.100 0.206 0.000 1.006 73 T CB 1.603 70.548 68.868 0.128 0.000 1.191 73 T HN 0.525 nan 8.240 nan 0.000 0.508 74 L N 2.939 124.247 121.223 0.142 0.000 2.290 74 L HA 0.475 4.815 4.340 0.000 0.000 0.284 74 L C 0.224 177.143 176.870 0.082 0.000 1.078 74 L CA -0.202 54.696 54.840 0.095 0.000 0.815 74 L CB 1.030 43.121 42.059 0.053 0.000 1.162 74 L HN 0.789 nan 8.230 nan 0.000 0.435 75 V N 5.221 125.179 119.914 0.074 0.000 3.379 75 V HA 0.341 4.461 4.120 0.000 0.000 0.249 75 V C 0.849 176.969 176.094 0.043 0.000 1.184 75 V CA 0.136 62.472 62.300 0.061 0.000 1.106 75 V CB 0.031 31.893 31.823 0.064 0.000 0.826 75 V HN 0.879 nan 8.190 nan 0.000 0.465 76 R N -0.864 119.658 120.500 0.038 0.000 2.833 76 R HA 0.413 4.753 4.340 0.000 0.000 0.259 76 R C -2.176 174.136 176.300 0.019 0.000 1.047 76 R CA -0.441 55.675 56.100 0.025 0.000 0.916 76 R CB 2.104 32.417 30.300 0.022 0.000 1.259 76 R HN -0.031 nan 8.270 nan 0.000 0.482 77 V N 4.261 124.182 119.914 0.012 0.000 2.348 77 V HA 0.151 4.271 4.120 0.000 0.000 0.270 77 V C 1.325 177.422 176.094 0.005 0.000 1.037 77 V CA -0.415 61.889 62.300 0.006 0.000 0.872 77 V CB 1.210 33.034 31.823 0.002 0.000 1.002 77 V HN 0.684 nan 8.190 nan 0.000 0.464 78 V N 3.968 123.884 119.914 0.003 0.000 2.295 78 V HA -0.095 4.025 4.120 0.000 0.000 0.246 78 V C 0.844 176.938 176.094 0.000 0.000 1.049 78 V CA 2.166 64.467 62.300 0.002 0.000 1.024 78 V CB -0.581 31.243 31.823 0.001 0.000 0.648 78 V HN 1.144 nan 8.190 nan 0.000 0.447 79 E N -2.290 117.908 120.200 -0.003 0.000 2.432 79 E HA 0.565 4.915 4.350 0.000 0.000 0.279 79 E C -1.184 175.412 176.600 -0.007 0.000 1.099 79 E CA -0.979 55.418 56.400 -0.004 0.000 0.859 79 E CB 1.185 30.883 29.700 -0.004 0.000 1.402 79 E HN 0.099 nan 8.360 nan 0.000 0.451 80 K N -0.730 119.665 120.400 -0.007 0.000 2.444 80 K HA 0.878 5.198 4.320 0.000 0.000 0.252 80 K C -1.026 175.568 176.600 -0.010 0.000 0.993 80 K CA -0.866 55.416 56.287 -0.009 0.000 0.847 80 K CB 2.127 34.622 32.500 -0.008 0.000 1.340 80 K HN 0.622 nan 8.250 nan 0.000 0.446 81 A N 0.759 123.572 122.820 -0.012 0.000 2.574 81 A HA 0.164 4.484 4.320 0.000 0.000 0.246 81 A C -0.516 177.060 177.584 -0.013 0.000 1.025 81 A CA -0.223 51.806 52.037 -0.012 0.000 1.043 81 A CB 0.396 19.387 19.000 -0.015 0.000 1.177 81 A HN 0.314 nan 8.150 nan 0.000 0.526 82 V N 0.000 119.906 119.914 -0.013 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 82 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556