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 3kc4_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 0.000 176.619 176.600 0.032 0.000 0.988 3 K CA 0.000 56.302 56.287 0.025 0.000 0.838 3 K CB 0.000 32.514 32.500 0.023 0.000 1.064 4 I N 2.524 123.112 120.570 0.031 0.000 2.813 4 I HA 0.020 4.190 4.170 0.000 0.000 0.287 4 I C 0.393 176.549 176.117 0.064 0.000 1.196 4 I CA 0.288 61.609 61.300 0.035 0.000 1.421 4 I CB 0.137 38.149 38.000 0.020 0.000 1.365 4 I HN 0.251 nan 8.210 nan 0.000 0.591 5 R N 4.268 124.823 120.500 0.093 0.000 2.630 5 R HA 0.155 4.495 4.340 0.000 0.000 0.286 5 R C -0.746 175.688 176.300 0.222 0.000 1.391 5 R CA 0.094 56.304 56.100 0.183 0.000 1.027 5 R CB -1.065 29.419 30.300 0.306 0.000 1.099 5 R HN 0.571 nan 8.270 nan 0.000 0.525 6 T N 3.795 118.439 114.554 0.150 0.000 2.824 6 T HA 0.462 4.812 4.350 0.000 0.000 0.282 6 T C -0.173 174.584 174.700 0.095 0.000 0.993 6 T CA -0.707 61.472 62.100 0.132 0.000 0.967 6 T CB 1.496 70.415 68.868 0.084 0.000 0.960 6 T HN 0.293 nan 8.240 nan 0.000 0.441 7 L N 3.142 124.414 121.223 0.082 0.000 2.376 7 L HA 0.417 4.757 4.340 0.000 0.000 0.275 7 L C -0.228 176.647 176.870 0.010 0.000 0.987 7 L CA -1.157 53.698 54.840 0.024 0.000 0.828 7 L CB 1.819 43.854 42.059 -0.039 0.000 1.249 7 L HN 0.392 nan 8.230 nan 0.000 0.409 8 Q N 3.322 123.124 119.800 0.005 0.000 2.369 8 Q HA 0.388 4.728 4.340 0.000 0.000 0.247 8 Q C 0.248 176.243 176.000 -0.009 0.000 1.083 8 Q CA -0.028 55.776 55.803 0.002 0.000 0.905 8 Q CB 1.331 30.074 28.738 0.008 0.000 1.305 8 Q HN 0.787 nan 8.270 nan 0.000 0.465 9 G N 1.715 110.506 108.800 -0.016 0.000 2.735 9 G HA2 0.759 4.720 3.960 0.000 0.000 0.301 9 G HA3 0.759 4.720 3.960 0.000 0.000 0.301 9 G C -0.888 174.002 174.900 -0.016 0.000 1.279 9 G CA -0.779 44.304 45.100 -0.028 0.000 1.019 9 G HN 0.354 nan 8.290 nan 0.000 0.497 10 R N -0.461 120.028 120.500 -0.019 0.000 2.483 10 R HA 0.472 4.812 4.340 0.000 0.000 0.303 10 R C -0.190 176.098 176.300 -0.021 0.000 0.987 10 R CA -0.613 55.480 56.100 -0.013 0.000 0.881 10 R CB 1.559 31.857 30.300 -0.003 0.000 1.177 10 R HN 0.389 nan 8.270 nan 0.000 0.451 11 V N 2.269 122.169 119.914 -0.022 0.000 3.098 11 V HA -0.091 4.029 4.120 0.000 0.000 0.298 11 V C 0.821 176.900 176.094 -0.025 0.000 1.200 11 V CA 0.985 63.268 62.300 -0.028 0.000 1.321 11 V CB 1.127 32.934 31.823 -0.026 0.000 0.947 11 V HN 0.661 nan 8.190 nan 0.000 0.513 12 V N 2.156 122.052 119.914 -0.030 0.000 4.095 12 V HA 0.316 4.436 4.120 0.000 0.000 0.341 12 V C -0.023 176.057 176.094 -0.024 0.000 1.692 12 V CA 0.885 63.172 62.300 -0.023 0.000 1.448 12 V CB 0.812 32.622 31.823 -0.021 0.000 1.023 12 V HN 0.945 nan 8.190 nan 0.000 0.431 13 S N 0.947 116.626 115.700 -0.035 0.000 2.333 13 S HA 0.381 4.851 4.470 0.000 0.000 0.208 13 S C -1.662 172.908 174.600 -0.050 0.000 0.911 13 S CA -0.417 57.763 58.200 -0.033 0.000 1.075 13 S CB 0.593 63.779 63.200 -0.024 0.000 1.293 13 S HN 0.420 nan 8.310 nan 0.000 0.396 14 D N 2.349 122.725 120.400 -0.040 0.000 2.256 14 D HA 0.717 5.357 4.640 0.000 0.000 0.240 14 D C 0.597 176.877 176.300 -0.033 0.000 1.062 14 D CA -0.399 53.574 54.000 -0.045 0.000 0.832 14 D CB 1.761 42.538 40.800 -0.038 0.000 1.135 14 D HN 0.426 nan 8.370 nan 0.000 0.484 15 K N 1.186 121.566 120.400 -0.034 0.000 2.804 15 K HA 0.048 4.368 4.320 0.000 0.000 0.187 15 K C -1.045 175.544 176.600 -0.019 0.000 2.305 15 K CA 0.018 56.294 56.287 -0.020 0.000 1.426 15 K CB 0.173 32.667 32.500 -0.009 0.000 2.580 15 K HN 0.371 nan 8.250 nan 0.000 0.527 16 M N 2.913 122.499 119.600 -0.022 0.000 2.152 16 M HA 0.493 4.973 4.480 0.000 0.000 0.354 16 M C -0.991 175.288 176.300 -0.035 0.000 1.173 16 M CA -0.069 55.225 55.300 -0.010 0.000 1.110 16 M CB 0.448 33.059 32.600 0.018 0.000 1.366 16 M HN -0.016 nan 8.290 nan 0.000 0.415 17 E N 3.802 123.983 120.200 -0.032 0.000 2.414 17 E HA 0.085 4.435 4.350 0.000 0.000 0.263 17 E C 0.118 176.661 176.600 -0.096 0.000 1.000 17 E CA 0.342 56.708 56.400 -0.056 0.000 0.914 17 E CB 0.404 30.085 29.700 -0.031 0.000 0.948 17 E HN 0.704 nan 8.360 nan 0.000 0.444 18 K N -0.554 119.743 120.400 -0.172 0.000 3.470 18 K HA -0.139 4.181 4.320 0.000 0.000 0.305 18 K C -0.062 176.202 176.600 -0.560 0.000 1.363 18 K CA 0.834 56.899 56.287 -0.370 0.000 0.927 18 K CB -1.406 30.884 32.500 -0.350 0.000 1.355 18 K HN 0.367 nan 8.250 nan 0.000 0.466 19 S N 0.395 115.915 115.700 -0.300 0.000 2.575 19 S HA 0.749 5.219 4.470 0.000 0.000 0.278 19 S C -1.140 173.301 174.600 -0.265 0.000 1.139 19 S CA -0.808 57.218 58.200 -0.290 0.000 0.954 19 S CB 1.152 64.243 63.200 -0.182 0.000 1.054 19 S HN 0.278 nan 8.310 nan 0.000 0.483 20 I N 4.133 124.530 120.570 -0.289 0.000 2.533 20 I HA 0.413 4.583 4.170 0.000 0.000 0.290 20 I C -0.689 175.263 176.117 -0.274 0.000 1.056 20 I CA -1.059 60.113 61.300 -0.214 0.000 1.057 20 I CB 2.244 40.166 38.000 -0.129 0.000 1.240 20 I HN 0.330 nan 8.210 nan 0.000 0.423 21 V N 6.690 126.479 119.914 -0.209 0.000 2.461 21 V HA 0.370 4.490 4.120 0.000 0.000 0.275 21 V C 0.162 176.211 176.094 -0.076 0.000 1.047 21 V CA -0.526 61.703 62.300 -0.118 0.000 0.955 21 V CB 1.294 33.113 31.823 -0.005 0.000 0.988 21 V HN 0.403 nan 8.190 nan 0.000 0.471 22 V N 3.164 123.035 119.914 -0.072 0.000 2.815 22 V HA 0.873 4.993 4.120 0.000 0.000 0.314 22 V C 0.261 176.315 176.094 -0.066 0.000 1.064 22 V CA -0.629 61.631 62.300 -0.067 0.000 0.952 22 V CB 1.978 33.755 31.823 -0.076 0.000 1.020 22 V HN 1.027 nan 8.190 nan 0.000 0.439 23 A N 4.104 126.890 122.820 -0.055 0.000 2.318 23 A HA 0.915 5.235 4.320 0.000 0.000 0.317 23 A C -1.106 176.442 177.584 -0.061 0.000 1.159 23 A CA -0.368 51.634 52.037 -0.058 0.000 0.799 23 A CB 0.648 19.624 19.000 -0.040 0.000 1.194 23 A HN 0.665 nan 8.150 nan 0.000 0.479 24 I N 2.349 122.870 120.570 -0.081 0.000 2.439 24 I HA 0.336 4.506 4.170 0.000 0.000 0.285 24 I C -0.052 176.012 176.117 -0.089 0.000 1.021 24 I CA -0.123 61.129 61.300 -0.080 0.000 1.091 24 I CB 2.025 39.959 38.000 -0.110 0.000 1.242 24 I HN 0.771 nan 8.210 nan 0.000 0.439 25 E N 6.743 126.896 120.200 -0.079 0.000 2.199 25 E HA 0.734 5.084 4.350 0.000 0.000 0.269 25 E C -0.989 175.514 176.600 -0.161 0.000 0.899 25 E CA -1.143 55.162 56.400 -0.160 0.000 0.772 25 E CB 2.429 32.004 29.700 -0.208 0.000 1.155 25 E HN 0.474 nan 8.360 nan 0.000 0.408 26 R N 2.397 122.750 120.500 -0.244 0.000 2.854 26 R HA 0.339 4.679 4.340 0.000 0.000 0.271 26 R C -1.334 174.726 176.300 -0.401 0.000 0.996 26 R CA -0.942 55.062 56.100 -0.159 0.000 0.961 26 R CB 0.278 30.554 30.300 -0.040 0.000 1.182 26 R HN 0.508 nan 8.270 nan 0.000 0.479 27 F N 1.317 121.251 119.950 -0.027 0.000 2.468 27 F HA 0.197 4.724 4.527 0.000 0.000 0.356 27 F C 0.427 176.392 175.800 0.276 0.000 1.167 27 F CA -0.313 57.709 58.000 0.036 0.000 1.135 27 F CB 0.889 39.739 39.000 -0.249 0.000 1.197 27 F HN 0.030 nan 8.300 nan 0.000 0.569 28 V N 4.833 124.912 119.914 0.275 0.000 2.465 28 V HA 0.235 4.355 4.120 0.000 0.000 0.279 28 V C 0.206 176.482 176.094 0.303 0.000 1.045 28 V CA -0.900 61.558 62.300 0.264 0.000 0.938 28 V CB 1.540 33.432 31.823 0.114 0.000 0.986 28 V HN 0.573 nan 8.190 nan 0.000 0.467 29 K N 3.077 123.535 120.400 0.096 0.000 2.118 29 K HA 0.503 4.823 4.320 0.000 0.000 0.254 29 K C -0.310 176.264 176.600 -0.043 0.000 0.961 29 K CA -0.670 55.423 56.287 -0.323 0.000 0.876 29 K CB 0.915 32.907 32.500 -0.846 0.000 1.077 29 K HN 0.815 nan 8.250 nan 0.000 0.440 30 H N 1.702 120.667 119.070 -0.176 0.000 2.508 30 H HA 0.123 4.679 4.556 0.000 0.000 0.358 30 H C -1.740 173.486 175.328 -0.170 0.000 1.212 30 H CA -2.160 53.811 56.048 -0.128 0.000 1.356 30 H CB 1.152 30.874 29.762 -0.068 0.000 1.525 30 H HN 0.455 nan 8.280 nan 0.000 0.578 31 P HA 0.019 nan 4.420 nan 0.000 0.245 31 P C 1.325 178.566 177.300 -0.099 0.000 1.146 31 P CA 0.202 63.257 63.100 -0.074 0.000 0.923 31 P CB 0.704 32.359 31.700 -0.075 0.000 1.081 32 I N -0.317 120.130 120.570 -0.206 0.000 2.202 32 I HA -0.136 4.034 4.170 0.000 0.000 0.242 32 I C 1.470 177.419 176.117 -0.280 0.000 1.091 32 I CA 1.780 62.859 61.300 -0.369 0.000 1.368 32 I CB -0.538 37.029 38.000 -0.721 0.000 1.058 32 I HN -0.162 nan 8.210 nan 0.000 0.410 33 Y N 0.252 120.608 120.300 0.092 0.000 2.531 33 Y HA 0.413 4.963 4.550 -0.000 0.000 0.249 33 Y C 1.437 177.361 175.900 0.039 0.000 1.168 33 Y CA -0.300 57.863 58.100 0.104 0.000 1.226 33 Y CB 0.119 38.712 38.460 0.222 0.000 1.177 33 Y HN 0.196 nan 8.280 nan 0.000 0.527 34 G N 2.210 111.047 108.800 0.061 0.000 2.393 34 G HA2 -0.321 3.639 3.960 0.000 0.000 0.299 34 G HA3 -0.321 3.639 3.960 0.000 0.000 0.299 34 G C -0.346 174.420 174.900 -0.224 0.000 0.990 34 G CA 0.533 45.582 45.100 -0.085 0.000 1.118 34 G HN 0.236 nan 8.290 nan 0.000 0.513 35 K N -0.310 119.822 120.400 -0.446 0.000 2.565 35 K HA 0.654 4.974 4.320 0.000 0.000 0.249 35 K C -0.016 176.168 176.600 -0.693 0.000 0.958 35 K CA -1.274 54.670 56.287 -0.572 0.000 0.806 35 K CB 0.489 32.688 32.500 -0.502 0.000 1.194 35 K HN -0.043 nan 8.250 nan 0.000 0.434 36 F N 4.719 124.584 119.950 -0.141 0.000 2.553 36 F HA 0.304 4.831 4.527 -0.000 0.000 0.356 36 F C 0.987 176.882 175.800 0.158 0.000 1.142 36 F CA 0.393 58.435 58.000 0.070 0.000 1.322 36 F CB 0.238 39.342 39.000 0.173 0.000 1.126 36 F HN 0.459 nan 8.300 nan 0.000 0.599 37 I N -1.556 119.318 120.570 0.508 0.000 3.181 37 I HA 0.486 4.656 4.170 0.000 0.000 0.311 37 I C -1.530 174.454 176.117 -0.221 0.000 1.287 37 I CA -1.545 59.911 61.300 0.261 0.000 0.958 37 I CB 2.324 40.446 38.000 0.203 0.000 1.294 37 I HN 0.239 nan 8.210 nan 0.000 0.467 38 K N 1.810 121.980 120.400 -0.383 0.000 2.248 38 K HA 0.489 4.809 4.320 0.000 0.000 0.281 38 K C -0.643 175.754 176.600 -0.339 0.000 1.054 38 K CA -0.591 55.283 56.287 -0.689 0.000 0.903 38 K CB 1.094 33.379 32.500 -0.359 0.000 1.077 38 K HN 0.363 nan 8.250 nan 0.000 0.474 39 R N 2.458 122.755 120.500 -0.339 0.000 2.310 39 R HA 0.210 4.550 4.340 0.000 0.000 0.316 39 R C -1.202 174.998 176.300 -0.167 0.000 1.004 39 R CA -0.260 55.736 56.100 -0.173 0.000 0.900 39 R CB 0.404 30.639 30.300 -0.107 0.000 1.152 39 R HN 0.472 nan 8.270 nan 0.000 0.513 40 T N 2.344 116.820 114.554 -0.129 0.000 2.875 40 T HA 0.453 4.803 4.350 0.000 0.000 0.284 40 T C -0.522 174.122 174.700 -0.092 0.000 0.995 40 T CA -0.290 61.742 62.100 -0.112 0.000 1.060 40 T CB 1.500 70.312 68.868 -0.093 0.000 0.967 40 T HN 0.481 nan 8.240 nan 0.000 0.476 41 T N 2.813 117.305 114.554 -0.103 0.000 2.886 41 T HA 0.420 4.770 4.350 0.000 0.000 0.292 41 T C -0.858 173.769 174.700 -0.122 0.000 1.012 41 T CA -0.980 61.055 62.100 -0.107 0.000 0.982 41 T CB 0.569 69.360 68.868 -0.130 0.000 1.018 41 T HN 0.257 nan 8.240 nan 0.000 0.451 42 K N 3.765 124.106 120.400 -0.098 0.000 2.185 42 K HA 0.602 4.922 4.320 0.000 0.000 0.271 42 K C -0.422 176.091 176.600 -0.146 0.000 1.013 42 K CA -0.390 55.845 56.287 -0.088 0.000 0.943 42 K CB 1.078 33.566 32.500 -0.020 0.000 0.998 42 K HN 0.533 nan 8.250 nan 0.000 0.468 43 L N 0.916 122.030 121.223 -0.180 0.000 2.359 43 L HA 0.332 4.672 4.340 0.000 0.000 0.256 43 L C -0.794 176.082 176.870 0.009 0.000 1.026 43 L CA -1.026 53.659 54.840 -0.260 0.000 0.828 43 L CB 1.946 43.503 42.059 -0.837 0.000 1.406 43 L HN 0.550 nan 8.230 nan 0.000 0.413 44 H N 0.285 119.385 119.070 0.050 0.000 2.595 44 H HA 0.532 5.088 4.556 0.000 0.000 0.313 44 H C -0.964 174.496 175.328 0.221 0.000 1.023 44 H CA -0.257 55.859 56.048 0.113 0.000 1.218 44 H CB 1.349 31.184 29.762 0.123 0.000 1.403 44 H HN 0.139 nan 8.280 nan 0.000 0.477 45 V N 3.982 123.925 119.914 0.048 0.000 2.617 45 V HA 0.140 4.260 4.120 0.000 0.000 0.298 45 V C 0.043 176.171 176.094 0.057 0.000 1.048 45 V CA -0.735 61.639 62.300 0.124 0.000 0.964 45 V CB 1.239 33.085 31.823 0.038 0.000 1.004 45 V HN 0.775 nan 8.190 nan 0.000 0.466 46 H N 2.511 121.622 119.070 0.069 0.000 2.488 46 H HA 0.469 5.025 4.556 0.000 0.000 0.322 46 H C -0.733 174.609 175.328 0.024 0.000 1.078 46 H CA -0.203 55.868 56.048 0.037 0.000 1.260 46 H CB 0.739 30.527 29.762 0.044 0.000 1.425 46 H HN 0.775 nan 8.280 nan 0.000 0.471 47 D N 2.649 122.844 120.400 -0.343 0.000 2.493 47 D HA 0.002 4.642 4.640 0.000 0.000 0.239 47 D C 0.722 176.940 176.300 -0.136 0.000 1.049 47 D CA -0.472 53.438 54.000 -0.151 0.000 1.008 47 D CB 2.038 42.745 40.800 -0.155 0.000 1.398 47 D HN 0.610 nan 8.370 nan 0.000 0.513 48 E N 1.107 121.281 120.200 -0.044 0.000 2.051 48 E HA -0.215 4.135 4.350 0.000 0.000 0.192 48 E C 0.718 177.299 176.600 -0.031 0.000 0.991 48 E CA 2.129 58.524 56.400 -0.008 0.000 0.799 48 E CB -0.032 29.669 29.700 0.002 0.000 0.748 48 E HN 0.629 nan 8.360 nan 0.000 0.449 49 N N -2.214 116.450 118.700 -0.060 0.000 1.856 49 N HA 0.046 4.786 4.740 0.000 0.000 0.223 49 N C -1.270 174.196 175.510 -0.074 0.000 1.438 49 N CA 0.005 53.017 53.050 -0.064 0.000 0.693 49 N CB 0.001 38.472 38.487 -0.027 0.000 1.051 49 N HN -0.027 nan 8.380 nan 0.000 0.563 50 N N 1.221 119.873 118.700 -0.081 0.000 4.170 50 N HA -0.094 4.646 4.740 0.000 0.000 0.313 50 N C -0.806 174.678 175.510 -0.043 0.000 2.214 50 N CA 1.121 54.130 53.050 -0.068 0.000 2.821 50 N CB -0.432 38.014 38.487 -0.069 0.000 0.340 50 N HN 0.663 nan 8.380 nan 0.000 0.615 51 E N -1.835 118.344 120.200 -0.036 0.000 2.534 51 E HA 0.093 4.443 4.350 0.000 0.000 0.179 51 E C -0.107 176.481 176.600 -0.020 0.000 0.916 51 E CA -0.078 56.308 56.400 -0.024 0.000 1.354 51 E CB -0.451 29.237 29.700 -0.019 0.000 1.321 51 E HN 0.416 nan 8.360 nan 0.000 0.663 52 C N 1.517 120.803 119.300 -0.024 0.000 2.563 52 C HA 0.646 5.106 4.460 0.000 0.000 0.358 52 C C 1.918 176.897 174.990 -0.018 0.000 1.336 52 C CA 0.492 59.499 59.018 -0.020 0.000 2.454 52 C CB 0.689 28.415 27.740 -0.022 0.000 2.448 52 C HN 0.557 nan 8.230 nan 0.000 0.670 53 G N 0.246 109.037 108.800 -0.015 0.000 3.152 53 G HA2 0.533 4.493 3.960 0.000 0.000 0.157 53 G HA3 0.533 4.493 3.960 0.000 0.000 0.157 53 G C -0.352 174.539 174.900 -0.015 0.000 1.786 53 G CA 0.175 45.267 45.100 -0.013 0.000 1.055 53 G HN 0.894 nan 8.290 nan 0.000 0.528 54 I N -4.569 115.993 120.570 -0.012 0.000 2.752 54 I HA 0.664 4.834 4.170 0.000 0.000 0.295 54 I C 0.395 176.507 176.117 -0.010 0.000 1.219 54 I CA -0.421 60.871 61.300 -0.013 0.000 1.030 54 I CB 2.031 40.023 38.000 -0.012 0.000 1.259 54 I HN 1.182 nan 8.210 nan 0.000 0.423 55 G N 3.066 111.860 108.800 -0.010 0.000 2.179 55 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 55 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 55 G C -0.525 174.371 174.900 -0.006 0.000 0.990 55 G CA -0.075 45.022 45.100 -0.006 0.000 0.646 55 G HN 0.817 nan 8.290 nan 0.000 0.517 56 D N 0.943 121.338 120.400 -0.009 0.000 2.359 56 D HA 0.399 5.039 4.640 0.000 0.000 0.250 56 D C 0.654 176.950 176.300 -0.008 0.000 1.264 56 D CA -0.162 53.833 54.000 -0.008 0.000 0.911 56 D CB 1.772 42.565 40.800 -0.010 0.000 1.056 56 D HN 0.228 nan 8.370 nan 0.000 0.499 57 V N 3.954 123.865 119.914 -0.004 0.000 2.557 57 V HA 0.171 4.291 4.120 0.000 0.000 0.301 57 V C 0.152 176.246 176.094 -0.000 0.000 1.026 57 V CA 0.510 62.809 62.300 -0.002 0.000 1.137 57 V CB -0.066 31.757 31.823 0.000 0.000 0.917 57 V HN 0.400 nan 8.190 nan 0.000 0.484 58 V N 3.528 123.443 119.914 0.002 0.000 3.181 58 V HA 0.732 4.852 4.120 0.000 0.000 0.307 58 V C -0.866 175.238 176.094 0.016 0.000 1.310 58 V CA -1.064 61.241 62.300 0.008 0.000 1.067 58 V CB 2.205 34.031 31.823 0.006 0.000 1.081 58 V HN 0.757 nan 8.190 nan 0.000 0.453 59 E N 1.376 121.593 120.200 0.028 0.000 2.199 59 E HA 0.765 5.115 4.350 0.000 0.000 0.269 59 E C -0.907 175.735 176.600 0.071 0.000 0.899 59 E CA -0.614 55.814 56.400 0.047 0.000 0.772 59 E CB 2.663 32.390 29.700 0.046 0.000 1.155 59 E HN 0.827 nan 8.360 nan 0.000 0.408 60 I N -1.384 119.254 120.570 0.113 0.000 3.108 60 I HA 0.691 4.861 4.170 0.000 0.000 0.312 60 I C -0.743 175.542 176.117 0.279 0.000 1.095 60 I CA -1.152 60.262 61.300 0.191 0.000 1.000 60 I CB 2.208 40.348 38.000 0.234 0.000 1.229 60 I HN 0.372 nan 8.210 nan 0.000 0.454 61 R N 0.931 121.615 120.500 0.307 0.000 2.764 61 R HA 0.404 4.744 4.340 0.000 0.000 0.270 61 R C -1.568 174.653 176.300 -0.132 0.000 1.014 61 R CA -0.896 55.316 56.100 0.187 0.000 0.904 61 R CB 2.262 32.590 30.300 0.046 0.000 1.236 61 R HN 0.776 nan 8.270 nan 0.000 0.466 62 E N 1.145 120.940 120.200 -0.676 0.000 2.197 62 E HA 0.388 4.738 4.350 0.000 0.000 0.281 62 E C -0.460 175.793 176.600 -0.578 0.000 0.995 62 E CA -0.622 55.010 56.400 -1.280 0.000 0.808 62 E CB 0.816 29.674 29.700 -1.403 0.000 1.093 62 E HN 0.684 nan 8.360 nan 0.000 0.394 63 C N 2.084 121.089 119.300 -0.492 0.000 3.459 63 C HA 0.649 5.109 4.460 0.000 0.000 0.358 63 C C 0.288 175.132 174.990 -0.244 0.000 2.992 63 C CA -1.196 57.662 59.018 -0.266 0.000 1.568 63 C CB 0.092 27.733 27.740 -0.166 0.000 3.388 63 C HN 0.824 nan 8.230 nan 0.000 0.515 64 R N 1.464 121.873 120.500 -0.151 0.000 2.756 64 R HA 0.288 4.628 4.340 0.000 0.000 0.264 64 R C -2.400 173.841 176.300 -0.098 0.000 1.026 64 R CA -0.484 55.550 56.100 -0.110 0.000 1.121 64 R CB -0.265 29.988 30.300 -0.080 0.000 0.999 64 R HN 0.485 nan 8.270 nan 0.000 0.449 65 P HA -0.142 nan 4.420 nan 0.000 0.266 65 P C -0.322 176.970 177.300 -0.013 0.000 1.180 65 P CA 0.775 63.867 63.100 -0.012 0.000 0.765 65 P CB 0.418 32.116 31.700 -0.003 0.000 0.806 66 L N 0.313 121.548 121.223 0.019 0.000 3.066 66 L HA 0.287 4.627 4.340 0.000 0.000 0.272 66 L C 0.794 177.679 176.870 0.025 0.000 1.101 66 L CA 0.544 55.381 54.840 -0.006 0.000 1.022 66 L CB 0.032 42.082 42.059 -0.015 0.000 1.600 66 L HN 0.346 nan 8.230 nan 0.000 0.559 67 S N -0.862 114.877 115.700 0.065 0.000 2.688 67 S HA 0.513 4.983 4.470 0.000 0.000 0.275 67 S C -1.356 173.271 174.600 0.045 0.000 1.175 67 S CA -0.715 57.524 58.200 0.066 0.000 0.818 67 S CB 1.284 64.553 63.200 0.116 0.000 1.157 67 S HN -0.018 nan 8.310 nan 0.000 0.482 68 K N 2.207 122.623 120.400 0.027 0.000 2.366 68 K HA 0.241 4.561 4.320 0.000 0.000 0.279 68 K C -0.529 176.060 176.600 -0.017 0.000 1.098 68 K CA 1.466 57.756 56.287 0.005 0.000 1.087 68 K CB -1.520 30.979 32.500 -0.002 0.000 0.901 68 K HN 0.690 nan 8.250 nan 0.000 0.463 69 T N 3.907 118.455 114.554 -0.011 0.000 3.530 69 T HA -0.138 4.212 4.350 0.000 0.000 0.410 69 T C -0.841 173.855 174.700 -0.006 0.000 0.765 69 T CA 0.830 62.911 62.100 -0.031 0.000 2.161 69 T CB -1.196 67.612 68.868 -0.101 0.000 1.725 69 T HN 0.747 nan 8.240 nan 0.000 0.748 70 K N -0.278 120.182 120.400 0.100 0.000 2.548 70 K HA 0.779 5.099 4.320 0.000 0.000 0.282 70 K C 0.414 177.132 176.600 0.196 0.000 1.006 70 K CA -0.968 55.453 56.287 0.223 0.000 0.892 70 K CB 2.178 34.832 32.500 0.257 0.000 1.499 70 K HN 0.033 nan 8.250 nan 0.000 0.433 71 S N -0.236 115.614 115.700 0.250 0.000 2.671 71 S HA 0.194 4.664 4.470 0.000 0.000 0.231 71 S C -1.798 172.565 174.600 -0.395 0.000 0.882 71 S CA -0.470 57.705 58.200 -0.042 0.000 1.476 71 S CB 0.203 63.366 63.200 -0.063 0.000 1.257 71 S HN 0.482 nan 8.310 nan 0.000 0.633 72 W N 0.688 122.035 121.300 0.078 0.000 2.882 72 W HA 0.777 5.437 4.660 0.000 0.000 0.345 72 W C 0.122 176.689 176.519 0.081 0.000 1.125 72 W CA -0.356 57.029 57.345 0.066 0.000 1.167 72 W CB 1.472 30.968 29.460 0.059 0.000 1.431 72 W HN 0.017 nan 8.180 nan 0.000 0.543 73 T N 1.278 115.986 114.554 0.256 0.000 2.853 73 T HA 0.484 4.834 4.350 0.000 0.000 0.311 73 T C -2.029 172.776 174.700 0.175 0.000 1.307 73 T CA -0.694 61.519 62.100 0.189 0.000 1.019 73 T CB 0.937 69.873 68.868 0.113 0.000 1.264 73 T HN 0.356 nan 8.240 nan 0.000 0.497 74 L N 4.892 126.191 121.223 0.126 0.000 2.331 74 L HA 0.571 4.911 4.340 0.000 0.000 0.278 74 L C 1.103 178.020 176.870 0.077 0.000 1.106 74 L CA 0.290 55.186 54.840 0.093 0.000 0.824 74 L CB 1.076 43.168 42.059 0.055 0.000 1.142 74 L HN 0.585 nan 8.230 nan 0.000 0.443 75 V N 2.245 122.204 119.914 0.074 0.000 3.379 75 V HA 0.467 4.587 4.120 0.000 0.000 0.249 75 V C 0.356 176.474 176.094 0.040 0.000 1.184 75 V CA 0.614 62.946 62.300 0.054 0.000 1.106 75 V CB -0.625 31.232 31.823 0.056 0.000 0.826 75 V HN 0.958 nan 8.190 nan 0.000 0.465 76 R N 0.093 120.616 120.500 0.039 0.000 2.824 76 R HA 0.578 4.918 4.340 0.000 0.000 0.267 76 R C -1.549 174.765 176.300 0.023 0.000 1.035 76 R CA -0.254 55.862 56.100 0.027 0.000 0.887 76 R CB 1.476 31.789 30.300 0.022 0.000 1.262 76 R HN 0.413 nan 8.270 nan 0.000 0.487 77 V N 1.026 120.948 119.914 0.015 0.000 2.350 77 V HA 0.379 4.499 4.120 0.000 0.000 0.276 77 V C 1.042 177.141 176.094 0.008 0.000 1.028 77 V CA -0.601 61.705 62.300 0.010 0.000 0.860 77 V CB 1.312 33.138 31.823 0.004 0.000 0.990 77 V HN 0.712 nan 8.190 nan 0.000 0.453 78 V N 2.992 122.911 119.914 0.008 0.000 2.343 78 V HA -0.029 4.091 4.120 0.000 0.000 0.247 78 V C 1.082 177.178 176.094 0.003 0.000 1.051 78 V CA 2.280 64.584 62.300 0.006 0.000 1.036 78 V CB -0.871 30.956 31.823 0.006 0.000 0.654 78 V HN 1.186 nan 8.190 nan 0.000 0.451 79 E N 0.749 120.950 120.200 0.002 0.000 2.437 79 E HA 0.445 4.795 4.350 0.000 0.000 0.280 79 E C -1.176 175.423 176.600 -0.002 0.000 1.044 79 E CA -1.051 55.349 56.400 -0.000 0.000 0.826 79 E CB 2.160 31.859 29.700 -0.001 0.000 1.358 79 E HN 0.442 nan 8.360 nan 0.000 0.459 80 K N -0.871 119.527 120.400 -0.003 0.000 2.466 80 K HA 0.801 5.121 4.320 0.000 0.000 0.260 80 K C -0.378 176.219 176.600 -0.006 0.000 1.011 80 K CA -0.635 55.648 56.287 -0.006 0.000 0.871 80 K CB 1.689 34.185 32.500 -0.007 0.000 1.404 80 K HN 1.177 nan 8.250 nan 0.000 0.450 81 A N -0.664 122.151 122.820 -0.008 0.000 2.930 81 A HA -0.040 4.280 4.320 0.000 0.000 0.273 81 A C -0.498 177.082 177.584 -0.006 0.000 1.435 81 A CA 0.968 53.000 52.037 -0.008 0.000 0.780 81 A CB -2.245 16.751 19.000 -0.007 0.000 1.034 81 A HN 0.452 nan 8.150 nan 0.000 0.562 82 V N 0.000 119.910 119.914 -0.007 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556