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 3hty_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXASIVGSW VEPVPGLEGQ VQGIKXEEGG DATA SEQUENCE VASSVNXATL VYESWKQEGT KLILTGKSIG NGQTIEFVDT XDIKRLTADS DATA SEQUENCE LVLDNQGXEI RYAKQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.118 45.100 0.030 0.000 0.502 24 S N 0.199 115.950 115.700 0.085 0.000 2.562 24 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 24 S C 0.928 175.613 174.600 0.142 0.000 1.281 24 S CA -0.126 58.130 58.200 0.092 0.000 1.045 24 S CB 0.553 63.795 63.200 0.071 0.000 0.962 24 S HN 1.060 nan 8.310 nan 0.000 0.503 25 I N 4.588 125.217 120.570 0.098 0.000 3.111 25 I HA 0.107 4.277 4.170 -0.000 0.000 0.272 25 I C -0.068 176.080 176.117 0.051 0.000 1.268 25 I CA 0.245 61.605 61.300 0.100 0.000 1.467 25 I CB 0.237 38.165 38.000 -0.119 0.000 1.087 25 I HN 0.398 nan 8.210 nan 0.000 0.467 26 V N 2.583 122.463 119.914 -0.056 0.000 2.485 26 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 26 V C 0.642 176.642 176.094 -0.156 0.000 1.022 26 V CA 0.782 63.003 62.300 -0.131 0.000 1.067 26 V CB -0.284 31.544 31.823 0.009 0.000 0.967 26 V HN 0.570 nan 8.190 nan 0.000 0.479 27 G N 4.074 112.713 108.800 -0.268 0.000 2.356 27 G HA2 0.243 4.203 3.960 -0.000 0.000 0.288 27 G HA3 0.243 4.203 3.960 -0.000 0.000 0.288 27 G C -1.005 173.559 174.900 -0.561 0.000 1.302 27 G CA -0.593 44.246 45.100 -0.435 0.000 0.887 27 G HN 0.568 nan 8.290 nan 0.000 0.521 28 S N -0.216 115.104 115.700 -0.633 0.000 2.437 28 S HA 0.619 5.089 4.470 -0.000 0.000 0.305 28 S C -1.290 172.908 174.600 -0.670 0.000 1.109 28 S CA -0.220 57.683 58.200 -0.495 0.000 1.099 28 S CB 0.736 63.770 63.200 -0.276 0.000 1.004 28 S HN 0.442 nan 8.310 nan 0.000 0.475 29 W N 3.127 124.280 121.300 -0.245 0.000 2.417 29 W HA 0.606 5.266 4.660 -0.000 0.000 0.315 29 W C -0.198 176.223 176.519 -0.162 0.000 1.045 29 W CA -0.761 56.433 57.345 -0.253 0.000 1.221 29 W CB 1.233 30.381 29.460 -0.520 0.000 1.309 29 W HN 0.523 nan 8.180 nan 0.000 0.453 30 V N 0.177 120.259 119.914 0.279 0.000 3.160 30 V HA 0.786 4.906 4.120 -0.000 0.000 0.310 30 V C -0.694 175.579 176.094 0.299 0.000 1.181 30 V CA -1.372 61.089 62.300 0.268 0.000 1.047 30 V CB 1.963 33.844 31.823 0.096 0.000 1.068 30 V HN 0.620 nan 8.190 nan 0.000 0.441 31 E N 0.799 121.117 120.200 0.197 0.000 2.393 31 E HA 0.697 5.047 4.350 -0.000 0.000 0.273 31 E C -3.198 173.437 176.600 0.060 0.000 0.918 31 E CA -2.442 54.013 56.400 0.091 0.000 0.773 31 E CB 2.219 31.929 29.700 0.017 0.000 1.275 31 E HN 0.472 nan 8.360 nan 0.000 0.451 32 P HA -0.003 nan 4.420 nan 0.000 0.269 32 P C -0.507 176.807 177.300 0.024 0.000 1.209 32 P CA -0.347 62.767 63.100 0.024 0.000 0.776 32 P CB 0.515 32.223 31.700 0.012 0.000 0.876 33 V N 5.462 125.391 119.914 0.024 0.000 2.368 33 V HA 0.183 4.303 4.120 -0.000 0.000 0.266 33 V C -1.939 174.164 176.094 0.015 0.000 1.045 33 V CA -1.610 60.704 62.300 0.023 0.000 0.899 33 V CB 0.506 32.344 31.823 0.025 0.000 1.006 33 V HN 0.542 nan 8.190 nan 0.000 0.470 34 P HA 0.177 nan 4.420 nan 0.000 0.263 34 P C 0.998 178.302 177.300 0.007 0.000 1.195 34 P CA 1.144 64.248 63.100 0.007 0.000 0.762 34 P CB 0.539 32.241 31.700 0.004 0.000 0.799 35 G N 2.463 111.267 108.800 0.006 0.000 2.168 35 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 35 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 35 G C -0.161 174.743 174.900 0.007 0.000 0.977 35 G CA -0.228 44.876 45.100 0.005 0.000 0.659 35 G HN 0.497 nan 8.290 nan 0.000 0.533 36 L N 0.797 122.025 121.223 0.008 0.000 2.388 36 L HA 0.416 4.756 4.340 -0.000 0.000 0.267 36 L C 0.446 177.321 176.870 0.008 0.000 0.995 36 L CA -0.709 54.136 54.840 0.009 0.000 0.864 36 L CB 1.647 43.713 42.059 0.012 0.000 1.216 36 L HN 0.279 nan 8.230 nan 0.000 0.430 37 E N 2.182 122.386 120.200 0.006 0.000 2.413 37 E HA 0.203 4.553 4.350 -0.000 0.000 0.263 37 E C 1.099 177.702 176.600 0.006 0.000 1.015 37 E CA 0.964 57.367 56.400 0.005 0.000 0.916 37 E CB 0.706 30.408 29.700 0.004 0.000 0.947 37 E HN 0.791 nan 8.360 nan 0.000 0.440 38 G N 3.229 112.032 108.800 0.005 0.000 2.153 38 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 38 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 38 G C -0.172 174.732 174.900 0.006 0.000 0.994 38 G CA 0.441 45.544 45.100 0.004 0.000 0.698 38 G HN 0.518 nan 8.290 nan 0.000 0.521 39 Q N -0.757 119.049 119.800 0.010 0.000 2.347 39 Q HA 0.665 5.005 4.340 -0.000 0.000 0.271 39 Q C -0.116 175.895 176.000 0.019 0.000 1.064 39 Q CA -0.585 55.227 55.803 0.014 0.000 0.800 39 Q CB 3.209 31.956 28.738 0.016 0.000 1.304 39 Q HN 0.820 nan 8.270 nan 0.000 0.438 40 V N -0.969 118.958 119.914 0.023 0.000 3.126 40 V HA 0.772 4.892 4.120 -0.000 0.000 0.314 40 V C -1.192 174.929 176.094 0.044 0.000 1.138 40 V CA -0.784 61.537 62.300 0.034 0.000 1.034 40 V CB 2.103 33.945 31.823 0.032 0.000 1.075 40 V HN 0.922 nan 8.190 nan 0.000 0.442 41 Q N 1.029 120.869 119.800 0.067 0.000 2.418 41 Q HA 0.904 5.244 4.340 -0.000 0.000 0.282 41 Q C -0.419 175.653 176.000 0.121 0.000 1.044 41 Q CA -0.347 55.505 55.803 0.081 0.000 0.813 41 Q CB 2.352 31.141 28.738 0.084 0.000 1.428 41 Q HN 1.787 nan 8.270 nan 0.000 0.402 42 G N 0.842 109.702 108.800 0.101 0.000 2.399 42 G HA2 0.358 4.318 3.960 -0.000 0.000 0.256 42 G HA3 0.358 4.318 3.960 -0.000 0.000 0.256 42 G C -1.763 173.102 174.900 -0.058 0.000 1.236 42 G CA -0.779 44.369 45.100 0.080 0.000 0.914 42 G HN 0.598 nan 8.290 nan 0.000 0.482 43 I N 1.004 121.451 120.570 -0.205 0.000 2.466 43 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 43 I C 0.058 176.072 176.117 -0.171 0.000 1.026 43 I CA -0.681 60.465 61.300 -0.257 0.000 1.078 43 I CB 2.268 39.961 38.000 -0.511 0.000 1.249 43 I HN 0.619 nan 8.210 nan 0.000 0.429 47 E N 0.111 120.467 120.200 0.261 0.000 2.437 47 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 47 E C 0.932 177.616 176.600 0.141 0.000 1.030 47 E CA 1.609 58.141 56.400 0.219 0.000 0.934 47 E CB 0.733 30.506 29.700 0.123 0.000 0.943 47 E HN 0.846 nan 8.360 nan 0.000 0.444 48 G N 1.685 110.516 108.800 0.051 0.000 2.175 48 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 48 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 48 G C 0.911 175.728 174.900 -0.138 0.000 0.982 48 G CA 0.298 45.379 45.100 -0.033 0.000 0.641 48 G HN 1.210 nan 8.290 nan 0.000 0.527 49 G N -2.018 106.628 108.800 -0.256 0.000 2.179 49 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.260 49 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.260 49 G C 0.550 175.293 174.900 -0.262 0.000 0.977 49 G CA 0.646 45.340 45.100 -0.675 0.000 0.641 49 G HN 1.672 nan 8.290 nan 0.000 0.533 50 V N 1.241 121.193 119.914 0.064 0.000 2.521 50 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 50 V C 0.857 177.171 176.094 0.367 0.000 1.034 50 V CA 0.497 62.893 62.300 0.159 0.000 1.045 50 V CB 1.140 33.033 31.823 0.116 0.000 0.974 50 V HN 1.170 nan 8.190 nan 0.000 0.480 51 A N 4.673 127.692 122.820 0.333 0.000 2.355 51 A HA 0.933 5.253 4.320 -0.000 0.000 0.324 51 A C -0.096 177.618 177.584 0.217 0.000 1.117 51 A CA -0.307 51.922 52.037 0.319 0.000 0.785 51 A CB 1.740 20.963 19.000 0.372 0.000 1.254 51 A HN 1.074 nan 8.150 nan 0.000 0.453 52 S N 0.428 116.226 115.700 0.163 0.000 2.564 52 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 52 S C -0.457 174.231 174.600 0.146 0.000 1.124 52 S CA -0.576 57.718 58.200 0.156 0.000 0.869 52 S CB 1.302 64.561 63.200 0.099 0.000 1.105 52 S HN 0.742 nan 8.310 nan 0.000 0.472 53 S N 1.092 116.909 115.700 0.195 0.000 2.549 53 S HA 0.419 4.889 4.470 -0.000 0.000 0.279 53 S C -0.260 174.399 174.600 0.097 0.000 1.321 53 S CA -0.572 57.742 58.200 0.191 0.000 1.054 53 S CB 0.629 63.969 63.200 0.235 0.000 0.899 53 S HN 0.642 nan 8.310 nan 0.000 0.497 54 V N 5.309 125.263 119.914 0.067 0.000 2.328 54 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 54 V C 0.421 176.548 176.094 0.056 0.000 1.021 54 V CA -0.514 61.811 62.300 0.041 0.000 0.838 54 V CB 0.287 32.116 31.823 0.009 0.000 0.999 54 V HN 1.050 nan 8.190 nan 0.000 0.447 58 T N 0.939 115.529 114.554 0.059 0.000 2.896 58 T HA 0.254 4.603 4.350 -0.000 0.000 0.263 58 T C 0.613 175.351 174.700 0.063 0.000 1.050 58 T CA 0.881 63.012 62.100 0.052 0.000 1.140 58 T CB -0.234 68.659 68.868 0.043 0.000 0.877 58 T HN 0.289 nan 8.240 nan 0.000 0.457 59 L N 1.896 123.172 121.223 0.088 0.000 2.289 59 L HA 0.482 4.821 4.340 -0.000 0.000 0.285 59 L C -0.854 176.077 176.870 0.102 0.000 1.049 59 L CA -0.721 54.177 54.840 0.097 0.000 0.804 59 L CB 1.789 43.938 42.059 0.151 0.000 1.195 59 L HN -0.097 nan 8.230 nan 0.000 0.428 60 V N 3.707 123.640 119.914 0.033 0.000 2.305 60 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 60 V C -0.461 175.591 176.094 -0.072 0.000 1.020 60 V CA -0.625 61.690 62.300 0.025 0.000 0.811 60 V CB 0.573 32.399 31.823 0.004 0.000 1.031 60 V HN 0.421 nan 8.190 nan 0.000 0.439 61 Y N 2.475 122.837 120.300 0.104 0.000 2.397 61 Y HA 0.206 4.755 4.550 -0.000 0.000 0.335 61 Y C 1.387 177.305 175.900 0.029 0.000 1.213 61 Y CA 0.379 58.531 58.100 0.086 0.000 1.391 61 Y CB 1.200 39.742 38.460 0.137 0.000 1.293 61 Y HN 0.629 nan 8.280 nan 0.000 0.557 62 E N 0.129 120.401 120.200 0.120 0.000 2.502 62 E HA 0.112 4.462 4.350 -0.000 0.000 0.206 62 E C -0.446 176.212 176.600 0.096 0.000 0.821 62 E CA 0.285 56.721 56.400 0.060 0.000 1.354 62 E CB 0.808 30.479 29.700 -0.049 0.000 1.336 62 E HN 0.508 nan 8.360 nan 0.000 0.675 63 S N 0.142 115.920 115.700 0.130 0.000 2.596 63 S HA 0.602 5.072 4.470 -0.000 0.000 0.270 63 S C -1.745 172.999 174.600 0.241 0.000 1.155 63 S CA -1.079 57.191 58.200 0.118 0.000 0.827 63 S CB 1.481 64.676 63.200 -0.008 0.000 1.130 63 S HN 0.312 nan 8.310 nan 0.000 0.467 64 W N 0.691 122.021 121.300 0.051 0.000 3.107 64 W HA 0.833 5.493 4.660 0.000 0.000 0.331 64 W C -1.767 174.771 176.519 0.032 0.000 1.204 64 W CA -0.934 56.439 57.345 0.047 0.000 1.184 64 W CB 1.480 30.963 29.460 0.038 0.000 1.421 64 W HN 0.961 nan 8.180 nan 0.000 0.544 65 K N 2.133 122.596 120.400 0.104 0.000 2.553 65 K HA 0.240 4.560 4.320 -0.000 0.000 0.250 65 K C -1.492 175.206 176.600 0.164 0.000 0.953 65 K CA -0.283 55.953 56.287 -0.086 0.000 0.800 65 K CB 2.453 34.888 32.500 -0.108 0.000 1.243 65 K HN 0.560 nan 8.250 nan 0.000 0.435 66 Q N 2.994 122.919 119.800 0.209 0.000 2.290 66 Q HA 0.328 4.668 4.340 -0.000 0.000 0.259 66 Q C -1.084 174.977 176.000 0.101 0.000 0.941 66 Q CA -0.367 55.565 55.803 0.214 0.000 0.912 66 Q CB 1.209 30.133 28.738 0.311 0.000 1.244 66 Q HN 0.663 nan 8.270 nan 0.000 0.441 67 E N 3.437 123.680 120.200 0.072 0.000 2.518 67 E HA 0.335 4.685 4.350 -0.000 0.000 0.240 67 E C 0.042 176.665 176.600 0.039 0.000 0.996 67 E CA -0.086 56.340 56.400 0.043 0.000 0.768 67 E CB 1.317 31.034 29.700 0.028 0.000 1.329 67 E HN 1.029 nan 8.360 nan 0.000 0.408 68 G N 2.553 111.376 108.800 0.039 0.000 2.565 68 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.295 68 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.295 68 G C 0.984 175.901 174.900 0.028 0.000 1.165 68 G CA 0.636 45.754 45.100 0.030 0.000 0.977 68 G HN 0.593 nan 8.290 nan 0.000 0.546 69 T N -0.741 113.824 114.554 0.019 0.000 3.188 69 T HA 0.488 4.838 4.350 -0.000 0.000 0.250 69 T C 0.613 175.320 174.700 0.013 0.000 1.077 69 T CA 0.985 63.090 62.100 0.010 0.000 0.967 69 T CB 0.209 69.079 68.868 0.003 0.000 1.006 69 T HN 0.472 nan 8.240 nan 0.000 0.552 70 K N 1.308 121.723 120.400 0.026 0.000 2.164 70 K HA 0.621 4.941 4.320 -0.000 0.000 0.258 70 K C -1.238 175.394 176.600 0.054 0.000 0.951 70 K CA -0.931 55.376 56.287 0.033 0.000 0.844 70 K CB 2.415 34.935 32.500 0.034 0.000 1.099 70 K HN 0.176 nan 8.250 nan 0.000 0.435 71 L N 3.691 124.950 121.223 0.060 0.000 2.381 71 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 71 L C -1.132 175.806 176.870 0.112 0.000 0.988 71 L CA -0.435 54.463 54.840 0.097 0.000 0.824 71 L CB 1.229 43.324 42.059 0.060 0.000 1.263 71 L HN 0.537 nan 8.230 nan 0.000 0.410 72 I N 6.087 126.741 120.570 0.139 0.000 2.321 72 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 72 I C -0.754 175.482 176.117 0.198 0.000 0.998 72 I CA -0.407 60.976 61.300 0.138 0.000 1.227 72 I CB 1.274 39.329 38.000 0.093 0.000 1.368 72 I HN 0.433 nan 8.210 nan 0.000 0.466 73 L N 6.208 127.574 121.223 0.239 0.000 2.341 73 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 73 L C 0.063 177.142 176.870 0.349 0.000 1.005 73 L CA -0.418 54.627 54.840 0.342 0.000 0.818 73 L CB 2.165 44.471 42.059 0.412 0.000 1.259 73 L HN 0.632 nan 8.230 nan 0.000 0.418 74 T N -0.473 114.213 114.554 0.221 0.000 2.916 74 T HA 0.967 5.317 4.350 -0.000 0.000 0.292 74 T C -0.205 174.241 174.700 -0.423 0.000 1.055 74 T CA -0.217 61.811 62.100 -0.120 0.000 1.009 74 T CB 2.557 71.357 68.868 -0.113 0.000 1.118 74 T HN 0.888 nan 8.240 nan 0.000 0.497 75 G N 0.869 108.998 108.800 -1.118 0.000 2.360 75 G HA2 0.539 4.498 3.960 -0.000 0.000 0.276 75 G HA3 0.539 4.498 3.960 -0.000 0.000 0.276 75 G C -2.050 172.103 174.900 -1.245 0.000 1.256 75 G CA -0.573 43.906 45.100 -1.034 0.000 0.890 75 G HN 1.045 nan 8.290 nan 0.000 0.486 76 K N -1.123 118.906 120.400 -0.618 0.000 2.508 76 K HA 0.759 5.079 4.320 -0.000 0.000 0.260 76 K C -0.767 175.906 176.600 0.122 0.000 0.949 76 K CA -0.602 55.579 56.287 -0.178 0.000 0.834 76 K CB 2.090 34.519 32.500 -0.118 0.000 1.365 76 K HN 1.069 nan 8.250 nan 0.000 0.437 77 S N 1.780 117.594 115.700 0.191 0.000 2.537 77 S HA 0.589 5.058 4.470 -0.000 0.000 0.301 77 S C -0.059 174.579 174.600 0.062 0.000 1.092 77 S CA -0.966 57.307 58.200 0.121 0.000 1.048 77 S CB 0.776 64.031 63.200 0.092 0.000 1.053 77 S HN 0.492 nan 8.310 nan 0.000 0.501 78 I N 2.183 122.780 120.570 0.044 0.000 2.377 78 I HA 0.674 4.844 4.170 -0.000 0.000 0.293 78 I C 0.830 176.961 176.117 0.025 0.000 0.987 78 I CA -0.261 61.057 61.300 0.029 0.000 1.185 78 I CB 0.825 38.840 38.000 0.025 0.000 1.341 78 I HN 0.999 nan 8.210 nan 0.000 0.455 79 G N 3.445 112.257 108.800 0.020 0.000 2.818 79 G HA2 0.262 4.222 3.960 -0.000 0.000 0.286 79 G HA3 0.262 4.222 3.960 -0.000 0.000 0.286 79 G C 0.431 175.339 174.900 0.013 0.000 1.364 79 G CA -0.355 44.754 45.100 0.016 0.000 0.938 79 G HN 0.486 nan 8.290 nan 0.000 0.490 80 N N -0.410 118.296 118.700 0.011 0.000 2.039 80 N HA -0.072 4.668 4.740 -0.000 0.000 0.193 80 N C 2.353 177.868 175.510 0.009 0.000 1.044 80 N CA 2.571 55.627 53.050 0.009 0.000 0.847 80 N CB -0.651 37.841 38.487 0.008 0.000 1.030 80 N HN 0.517 nan 8.380 nan 0.000 0.422 81 G N -1.474 107.331 108.800 0.008 0.000 2.414 81 G HA2 0.088 4.048 3.960 -0.000 0.000 0.215 81 G HA3 0.088 4.048 3.960 -0.000 0.000 0.215 81 G C 0.841 175.745 174.900 0.008 0.000 1.188 81 G CA 1.796 46.901 45.100 0.007 0.000 0.783 81 G HN 0.810 nan 8.290 nan 0.000 0.537 82 Q N -1.688 118.118 119.800 0.010 0.000 2.893 82 Q HA 0.685 5.025 4.340 -0.000 0.000 0.331 82 Q C -0.354 175.654 176.000 0.013 0.000 0.893 82 Q CA -0.024 55.785 55.803 0.009 0.000 0.783 82 Q CB 0.683 29.426 28.738 0.009 0.000 1.440 82 Q HN 0.836 nan 8.270 nan 0.000 0.508 83 T N -1.460 113.100 114.554 0.011 0.000 2.863 83 T HA 0.823 5.173 4.350 -0.000 0.000 0.285 83 T C -0.527 174.182 174.700 0.016 0.000 1.009 83 T CA -0.533 61.575 62.100 0.014 0.000 0.989 83 T CB 0.642 69.512 68.868 0.004 0.000 1.004 83 T HN 0.791 nan 8.240 nan 0.000 0.455 84 I N 1.941 122.531 120.570 0.033 0.000 2.499 84 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 84 I C 0.038 176.188 176.117 0.055 0.000 1.048 84 I CA -1.009 60.317 61.300 0.043 0.000 1.062 84 I CB 2.169 40.206 38.000 0.061 0.000 1.238 84 I HN 0.612 nan 8.210 nan 0.000 0.426 85 E N 5.261 125.462 120.200 0.000 0.000 2.373 85 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 85 E C -1.084 175.531 176.600 0.024 0.000 1.073 85 E CA 0.070 56.419 56.400 -0.086 0.000 0.894 85 E CB 1.585 31.222 29.700 -0.105 0.000 1.008 85 E HN 0.400 nan 8.360 nan 0.000 0.420 86 F N -1.766 118.159 119.950 -0.041 0.000 2.599 86 F HA 0.622 5.149 4.527 -0.000 0.000 0.311 86 F C -1.032 174.765 175.800 -0.006 0.000 1.076 86 F CA -1.252 56.733 58.000 -0.025 0.000 0.937 86 F CB 0.973 39.952 39.000 -0.036 0.000 1.282 86 F HN -0.019 nan 8.300 nan 0.000 0.460 87 V N 2.258 122.324 119.914 0.252 0.000 2.419 87 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 87 V C -1.432 174.801 176.094 0.231 0.000 1.017 87 V CA -0.557 61.853 62.300 0.183 0.000 0.844 87 V CB 1.295 33.168 31.823 0.084 0.000 1.011 87 V HN 0.732 nan 8.190 nan 0.000 0.429 88 D N 3.049 123.624 120.400 0.291 0.000 2.256 88 D HA 0.592 5.232 4.640 -0.000 0.000 0.240 88 D C 0.230 176.625 176.300 0.158 0.000 1.062 88 D CA -0.021 54.103 54.000 0.206 0.000 0.832 88 D CB 2.272 43.206 40.800 0.224 0.000 1.135 88 D HN 0.449 nan 8.370 nan 0.000 0.484 92 I N 2.685 123.240 120.570 -0.023 0.000 2.337 92 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 92 I C 1.460 177.550 176.117 -0.044 0.000 1.046 92 I CA -0.174 61.095 61.300 -0.051 0.000 1.324 92 I CB 0.783 38.747 38.000 -0.059 0.000 1.409 92 I HN 0.077 nan 8.210 nan 0.000 0.494 93 K N 4.841 125.211 120.400 -0.051 0.000 2.348 93 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 93 K C 0.433 177.007 176.600 -0.043 0.000 1.052 93 K CA 0.151 56.414 56.287 -0.039 0.000 1.004 93 K CB 0.204 32.683 32.500 -0.035 0.000 0.873 93 K HN 0.382 nan 8.250 nan 0.000 0.523 94 R N 0.479 120.940 120.500 -0.064 0.000 2.584 94 R HA 0.408 4.748 4.340 -0.000 0.000 0.276 94 R C -2.146 174.095 176.300 -0.099 0.000 1.046 94 R CA -0.595 55.469 56.100 -0.060 0.000 0.906 94 R CB 1.032 31.303 30.300 -0.049 0.000 1.215 94 R HN -0.026 nan 8.270 nan 0.000 0.449 95 L N 3.443 124.625 121.223 -0.068 0.000 2.611 95 L HA 0.599 4.939 4.340 -0.000 0.000 0.263 95 L C -1.309 175.566 176.870 0.009 0.000 0.969 95 L CA 0.215 55.007 54.840 -0.080 0.000 0.894 95 L CB 1.750 43.755 42.059 -0.090 0.000 1.229 95 L HN 0.894 nan 8.230 nan 0.000 0.416 96 T N 0.652 115.246 114.554 0.066 0.000 2.773 96 T HA 0.763 5.113 4.350 -0.000 0.000 0.278 96 T C 1.051 175.857 174.700 0.176 0.000 1.011 96 T CA -0.163 61.996 62.100 0.097 0.000 1.014 96 T CB 1.303 70.217 68.868 0.076 0.000 1.293 96 T HN 0.573 nan 8.240 nan 0.000 0.554 97 A N 0.110 123.001 122.820 0.118 0.000 1.972 97 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 97 A C 1.637 179.285 177.584 0.107 0.000 1.169 97 A CA 1.728 53.823 52.037 0.096 0.000 0.635 97 A CB -0.822 18.204 19.000 0.042 0.000 0.810 97 A HN 0.834 nan 8.150 nan 0.000 0.446 98 D N -1.392 119.092 120.400 0.140 0.000 2.417 98 D HA 0.199 4.839 4.640 -0.000 0.000 0.207 98 D C -0.219 176.251 176.300 0.283 0.000 1.075 98 D CA 0.488 54.570 54.000 0.137 0.000 0.851 98 D CB 0.601 41.449 40.800 0.080 0.000 0.976 98 D HN 0.271 nan 8.370 nan 0.000 0.505 99 S N 0.210 116.127 115.700 0.362 0.000 2.556 99 S HA 0.580 5.050 4.470 -0.000 0.000 0.271 99 S C -1.402 173.210 174.600 0.020 0.000 1.135 99 S CA -0.709 57.671 58.200 0.299 0.000 0.858 99 S CB 2.657 65.928 63.200 0.119 0.000 1.114 99 S HN 0.054 nan 8.310 nan 0.000 0.468 100 L N 2.515 123.604 121.223 -0.223 0.000 2.439 100 L HA 0.736 5.076 4.340 -0.000 0.000 0.270 100 L C -1.687 175.064 176.870 -0.198 0.000 0.972 100 L CA -0.383 54.127 54.840 -0.550 0.000 0.836 100 L CB 1.533 42.748 42.059 -1.408 0.000 1.255 100 L HN 0.503 nan 8.230 nan 0.000 0.404 101 V N 6.311 126.134 119.914 -0.152 0.000 2.409 101 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 101 V C -0.088 175.957 176.094 -0.083 0.000 1.020 101 V CA -0.487 61.760 62.300 -0.089 0.000 0.848 101 V CB 1.540 33.323 31.823 -0.067 0.000 0.990 101 V HN 0.626 nan 8.190 nan 0.000 0.430 102 L N 3.969 125.160 121.223 -0.053 0.000 2.334 102 L HA 0.752 5.092 4.340 -0.000 0.000 0.273 102 L C -0.722 176.132 176.870 -0.028 0.000 1.013 102 L CA -0.464 54.357 54.840 -0.031 0.000 0.816 102 L CB 2.125 44.192 42.059 0.014 0.000 1.278 102 L HN 0.559 nan 8.230 nan 0.000 0.431 103 D N 1.402 121.791 120.400 -0.017 0.000 2.934 103 D HA 0.231 4.870 4.640 -0.000 0.000 0.230 103 D C -1.704 174.594 176.300 -0.003 0.000 1.204 103 D CA -0.420 53.571 54.000 -0.015 0.000 0.873 103 D CB 2.449 43.238 40.800 -0.019 0.000 1.645 103 D HN 0.431 nan 8.370 nan 0.000 0.502 104 N N 1.563 120.262 118.700 -0.003 0.000 2.573 104 N HA 0.123 4.863 4.740 -0.000 0.000 0.262 104 N C -1.059 174.450 175.510 -0.001 0.000 1.029 104 N CA 0.019 53.071 53.050 0.004 0.000 0.882 104 N CB 0.734 39.227 38.487 0.010 0.000 1.204 104 N HN 0.233 nan 8.380 nan 0.000 0.519 105 Q N 1.063 120.863 119.800 -0.000 0.000 2.416 105 Q HA -0.053 4.287 4.340 -0.000 0.000 0.319 105 Q C 0.712 176.708 176.000 -0.006 0.000 1.318 105 Q CA 1.378 57.180 55.803 -0.002 0.000 0.915 105 Q CB -2.271 26.467 28.738 0.000 0.000 1.184 105 Q HN 1.470 nan 8.270 nan 0.000 0.444 109 I N 1.457 121.957 120.570 -0.117 0.000 2.569 109 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 109 I C -1.340 174.622 176.117 -0.258 0.000 1.088 109 I CA -0.362 60.804 61.300 -0.223 0.000 1.047 109 I CB 1.603 39.430 38.000 -0.289 0.000 1.237 109 I HN 0.478 nan 8.210 nan 0.000 0.421 110 R N 6.122 126.453 120.500 -0.281 0.000 2.338 110 R HA 0.542 4.881 4.340 -0.000 0.000 0.317 110 R C -1.879 174.267 176.300 -0.256 0.000 0.968 110 R CA -0.359 55.626 56.100 -0.192 0.000 0.849 110 R CB 0.909 31.152 30.300 -0.095 0.000 1.128 110 R HN 0.609 nan 8.270 nan 0.000 0.448 111 Y N 1.523 121.819 120.300 -0.007 0.000 2.487 111 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 111 Y C 0.193 176.212 175.900 0.199 0.000 1.076 111 Y CA -0.689 57.467 58.100 0.093 0.000 1.115 111 Y CB 2.318 40.859 38.460 0.135 0.000 1.235 111 Y HN 0.695 nan 8.280 nan 0.000 0.468 112 A N 2.025 125.080 122.820 0.393 0.000 2.325 112 A HA 0.636 4.956 4.320 -0.000 0.000 0.333 112 A C -0.868 176.865 177.584 0.249 0.000 1.155 112 A CA -1.000 51.212 52.037 0.292 0.000 0.814 112 A CB 0.953 20.038 19.000 0.141 0.000 1.206 112 A HN 0.650 nan 8.150 nan 0.000 0.482 113 K N 1.539 121.978 120.400 0.065 0.000 2.383 113 K HA 0.096 4.416 4.320 -0.000 0.000 0.286 113 K C 0.287 176.750 176.600 -0.229 0.000 1.051 113 K CA 0.305 56.362 56.287 -0.384 0.000 0.974 113 K CB 0.264 32.509 32.500 -0.425 0.000 0.968 113 K HN 0.716 nan 8.250 nan 0.000 0.475 114 Q N 3.851 123.490 119.800 -0.269 0.000 2.332 114 Q HA 0.102 4.442 4.340 -0.000 0.000 0.263 114 Q C -0.796 175.106 176.000 -0.165 0.000 0.979 114 Q CA 0.523 56.230 55.803 -0.161 0.000 0.885 114 Q CB 0.558 29.208 28.738 -0.147 0.000 1.218 114 Q HN 0.585 nan 8.270 nan 0.000 0.405 115 K N 0.000 120.337 120.400 -0.105 0.000 2.780 115 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 115 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 115 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543