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 2x9u_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.450 176.300 0.250 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 F N -0.442 119.514 119.950 0.011 0.000 2.550 2 F HA 0.555 5.082 4.527 0.000 0.000 0.269 2 F C -1.034 174.777 175.800 0.018 0.000 1.288 2 F CA 1.257 59.265 58.000 0.014 0.000 1.062 2 F CB -0.312 38.695 39.000 0.012 0.000 2.161 2 F HN 0.932 nan 8.300 nan 0.000 0.183 3 A N 1.313 124.387 122.820 0.424 0.000 2.435 3 A HA 0.030 4.350 4.320 0.000 0.000 0.686 3 A C -1.156 176.463 177.584 0.060 0.000 0.138 3 A CA 0.419 52.587 52.037 0.217 0.000 0.025 3 A CB -1.861 17.208 19.000 0.115 0.000 3.974 3 A HN 0.789 nan 8.150 nan 0.000 0.548 4 I N 3.043 123.679 120.570 0.110 0.000 2.382 4 I HA 0.513 4.683 4.170 0.000 0.000 0.285 4 I C 0.286 176.449 176.117 0.077 0.000 1.007 4 I CA -0.736 60.602 61.300 0.063 0.000 1.142 4 I CB 1.555 39.608 38.000 0.089 0.000 1.289 4 I HN 0.779 nan 8.210 nan 0.000 0.453 5 V N 7.221 127.187 119.914 0.086 0.000 2.769 5 V HA 0.486 4.606 4.120 0.000 0.000 0.312 5 V C -0.538 175.640 176.094 0.140 0.000 1.058 5 V CA -0.545 61.810 62.300 0.092 0.000 0.952 5 V CB 2.175 34.040 31.823 0.070 0.000 1.019 5 V HN 0.754 nan 8.190 nan 0.000 0.445 6 K N 3.011 123.479 120.400 0.113 0.000 2.185 6 K HA 0.685 5.005 4.320 0.000 0.000 0.269 6 K C -0.930 175.752 176.600 0.137 0.000 0.987 6 K CA -0.226 56.141 56.287 0.133 0.000 0.865 6 K CB 1.537 34.085 32.500 0.079 0.000 1.090 6 K HN 0.902 nan 8.250 nan 0.000 0.450 7 T N 1.634 116.310 114.554 0.204 0.000 3.047 7 T HA 0.427 4.777 4.350 0.000 0.000 0.340 7 T C 0.019 174.827 174.700 0.180 0.000 1.421 7 T CA 0.396 62.578 62.100 0.137 0.000 1.090 7 T CB 1.076 69.967 68.868 0.038 0.000 1.292 7 T HN 0.840 nan 8.240 nan 0.000 0.480 8 G N 1.831 110.695 108.800 0.108 0.000 2.168 8 G HA2 0.088 4.048 3.960 0.000 0.000 0.257 8 G HA3 0.088 4.048 3.960 0.000 0.000 0.257 8 G C 1.296 176.261 174.900 0.107 0.000 0.997 8 G CA 1.109 46.273 45.100 0.106 0.000 0.708 8 G HN 2.296 nan 8.290 nan 0.000 0.520 9 G N -1.833 107.023 108.800 0.094 0.000 2.136 9 G HA2 -0.142 3.818 3.960 0.000 0.000 0.242 9 G HA3 -0.142 3.818 3.960 0.000 0.000 0.242 9 G C 0.088 175.023 174.900 0.059 0.000 0.989 9 G CA 1.248 46.387 45.100 0.065 0.000 0.682 9 G HN 1.187 nan 8.290 nan 0.000 0.522 10 K N -0.914 119.546 120.400 0.100 0.000 2.533 10 K HA 0.606 4.926 4.320 0.000 0.000 0.272 10 K C -0.383 176.217 176.600 -0.001 0.000 0.985 10 K CA -0.880 55.408 56.287 0.001 0.000 0.876 10 K CB 1.532 34.000 32.500 -0.052 0.000 1.452 10 K HN 0.217 nan 8.250 nan 0.000 0.439 11 Q N 0.706 120.351 119.800 -0.258 0.000 2.301 11 Q HA 0.524 4.864 4.340 0.000 0.000 0.267 11 Q C -1.308 174.405 176.000 -0.478 0.000 1.035 11 Q CA -0.846 54.863 55.803 -0.157 0.000 0.856 11 Q CB 1.765 30.450 28.738 -0.088 0.000 1.337 11 Q HN 0.428 nan 8.270 nan 0.000 0.450 12 Y N -0.700 119.588 120.300 -0.021 0.000 2.615 12 Y HA 0.431 4.981 4.550 0.000 0.000 0.341 12 Y C -0.589 175.268 175.900 -0.072 0.000 1.089 12 Y CA -1.199 56.876 58.100 -0.041 0.000 1.049 12 Y CB 1.966 40.404 38.460 -0.037 0.000 1.296 12 Y HN 0.473 nan 8.280 nan 0.000 0.470 13 R N 2.210 122.732 120.500 0.037 0.000 2.346 13 R HA 0.563 4.903 4.340 0.000 0.000 0.309 13 R C -1.358 174.876 176.300 -0.109 0.000 1.119 13 R CA -0.493 55.531 56.100 -0.127 0.000 1.112 13 R CB 0.033 30.186 30.300 -0.245 0.000 1.132 13 R HN 0.573 nan 8.270 nan 0.000 0.538 14 V N -0.219 119.652 119.914 -0.071 0.000 3.036 14 V HA 0.597 4.717 4.120 0.000 0.000 0.308 14 V C -0.040 176.008 176.094 -0.077 0.000 1.070 14 V CA -0.439 61.827 62.300 -0.057 0.000 1.056 14 V CB 1.575 33.382 31.823 -0.027 0.000 1.084 14 V HN 0.730 nan 8.190 nan 0.000 0.471 15 E N 1.503 121.673 120.200 -0.050 0.000 2.460 15 E HA 0.363 4.713 4.350 0.000 0.000 0.277 15 E C -2.317 174.275 176.600 -0.013 0.000 1.010 15 E CA -1.789 54.593 56.400 -0.030 0.000 0.838 15 E CB 1.959 31.637 29.700 -0.037 0.000 1.448 15 E HN 0.397 nan 8.360 nan 0.000 0.462 16 P HA -0.252 nan 4.420 nan 0.000 0.227 16 P C 0.072 177.368 177.300 -0.007 0.000 1.106 16 P CA 1.972 65.072 63.100 0.001 0.000 0.998 16 P CB 0.092 31.795 31.700 0.005 0.000 0.769 17 G N -2.673 106.119 108.800 -0.013 0.000 2.513 17 G HA2 0.490 4.450 3.960 0.000 0.000 0.282 17 G HA3 0.490 4.450 3.960 0.000 0.000 0.282 17 G C -0.552 174.334 174.900 -0.023 0.000 1.397 17 G CA -0.386 44.703 45.100 -0.018 0.000 1.291 17 G HN 0.181 nan 8.290 nan 0.000 0.596 18 L N 0.545 121.749 121.223 -0.031 0.000 1.433 18 L HA 0.604 4.944 4.340 0.000 0.000 0.079 18 L C 0.061 176.901 176.870 -0.049 0.000 1.532 18 L CA 0.381 55.199 54.840 -0.037 0.000 1.090 18 L CB -1.377 40.661 42.059 -0.035 0.000 2.182 18 L HN 0.829 nan 8.230 nan 0.000 0.440 19 K N 0.584 120.949 120.400 -0.058 0.000 2.820 19 K HA -0.119 4.201 4.320 0.000 0.000 0.584 19 K C -0.504 176.040 176.600 -0.093 0.000 2.551 19 K CA 1.573 57.810 56.287 -0.084 0.000 1.977 19 K CB -0.166 32.278 32.500 -0.093 0.000 2.473 19 K HN 0.486 nan 8.250 nan 0.000 0.448 20 L N 1.331 122.479 121.223 -0.125 0.000 2.778 20 L HA 0.628 4.968 4.340 0.000 0.000 0.246 20 L C 0.191 176.954 176.870 -0.178 0.000 1.820 20 L CA -0.293 54.465 54.840 -0.137 0.000 1.986 20 L CB -0.073 41.926 42.059 -0.100 0.000 2.298 20 L HN 0.665 nan 8.230 nan 0.000 0.580 21 R N -0.908 119.470 120.500 -0.203 0.000 2.543 21 R HA 0.524 4.865 4.340 0.000 0.000 0.268 21 R C 0.169 176.385 176.300 -0.140 0.000 1.067 21 R CA 0.194 56.183 56.100 -0.185 0.000 1.142 21 R CB 0.674 30.793 30.300 -0.302 0.000 1.110 21 R HN 0.437 nan 8.270 nan 0.000 0.549 22 V N -3.762 116.122 119.914 -0.050 0.000 3.283 22 V HA 0.388 4.508 4.120 0.000 0.000 0.265 22 V C -0.625 175.489 176.094 0.033 0.000 1.672 22 V CA -0.453 61.787 62.300 -0.100 0.000 1.020 22 V CB 0.112 31.797 31.823 -0.229 0.000 0.854 22 V HN 0.594 nan 8.190 nan 0.000 0.408 23 E N 0.562 120.818 120.200 0.093 0.000 6.131 23 E HA 0.015 4.365 4.350 0.000 0.000 0.543 23 E C -0.830 175.806 176.600 0.059 0.000 0.745 23 E CA -0.303 56.150 56.400 0.089 0.000 2.953 23 E CB -0.037 29.706 29.700 0.073 0.000 0.794 23 E HN 0.257 nan 8.360 nan 0.000 0.265 24 K N 2.220 122.631 120.400 0.017 0.000 2.510 24 K HA -0.013 4.307 4.320 0.000 0.000 0.272 24 K C -0.017 176.553 176.600 -0.049 0.000 1.025 24 K CA 0.689 56.937 56.287 -0.066 0.000 1.134 24 K CB -0.024 32.412 32.500 -0.107 0.000 0.827 24 K HN 0.372 nan 8.250 nan 0.000 0.485 25 L N 3.017 124.204 121.223 -0.060 0.000 2.365 25 L HA 0.172 4.512 4.340 0.000 0.000 0.273 25 L C -0.018 176.826 176.870 -0.043 0.000 1.000 25 L CA -0.864 53.974 54.840 -0.002 0.000 0.819 25 L CB 1.796 43.902 42.059 0.079 0.000 1.284 25 L HN 0.509 nan 8.230 nan 0.000 0.418 26 D N 3.174 123.559 120.400 -0.026 0.000 2.508 26 D HA 0.475 5.115 4.640 0.000 0.000 0.224 26 D C -0.577 175.746 176.300 0.038 0.000 1.171 26 D CA 0.246 54.232 54.000 -0.023 0.000 1.006 26 D CB 0.440 41.228 40.800 -0.020 0.000 1.073 26 D HN 0.560 nan 8.370 nan 0.000 0.513 27 A N 3.018 125.905 122.820 0.111 0.000 2.488 27 A HA 0.373 4.693 4.320 0.000 0.000 0.295 27 A C -0.367 177.317 177.584 0.166 0.000 1.045 27 A CA -0.885 51.225 52.037 0.121 0.000 0.703 27 A CB 1.155 20.215 19.000 0.100 0.000 1.271 27 A HN 0.208 nan 8.150 nan 0.000 0.400 28 E N 3.482 123.733 120.200 0.085 0.000 2.708 28 E HA -0.030 4.320 4.350 0.000 0.000 0.260 28 E C -1.231 175.358 176.600 -0.018 0.000 0.937 28 E CA -0.929 55.502 56.400 0.051 0.000 0.953 28 E CB 0.497 30.209 29.700 0.020 0.000 0.915 28 E HN 0.460 nan 8.360 nan 0.000 0.487 29 P HA -0.212 nan 4.420 nan 0.000 0.219 29 P C 0.918 178.128 177.300 -0.149 0.000 1.149 29 P CA 1.801 64.755 63.100 -0.243 0.000 0.835 29 P CB 0.323 31.923 31.700 -0.168 0.000 0.778 30 G N -1.664 107.091 108.800 -0.076 0.000 3.044 30 G HA2 0.395 4.355 3.960 0.000 0.000 0.223 30 G HA3 0.395 4.355 3.960 0.000 0.000 0.223 30 G C 0.821 175.700 174.900 -0.035 0.000 1.123 30 G CA 0.492 45.560 45.100 -0.053 0.000 0.765 30 G HN 0.501 nan 8.290 nan 0.000 0.546 31 A N 0.021 122.826 122.820 -0.026 0.000 2.325 31 A HA 0.480 4.800 4.320 0.000 0.000 0.283 31 A C 0.541 178.118 177.584 -0.011 0.000 1.211 31 A CA 1.072 53.103 52.037 -0.010 0.000 0.850 31 A CB -0.189 18.814 19.000 0.004 0.000 1.122 31 A HN 0.373 nan 8.150 nan 0.000 0.515 32 T N -1.390 113.162 114.554 -0.003 0.000 2.921 32 T HA 0.515 4.865 4.350 0.000 0.000 0.297 32 T C -0.948 173.754 174.700 0.003 0.000 1.013 32 T CA 0.153 62.252 62.100 -0.003 0.000 0.990 32 T CB 0.639 69.505 68.868 -0.003 0.000 1.023 32 T HN 1.843 nan 8.240 nan 0.000 0.447 33 V N 2.540 122.456 119.914 0.003 0.000 2.823 33 V HA 0.799 4.919 4.120 0.000 0.000 0.312 33 V C -0.605 175.492 176.094 0.005 0.000 1.072 33 V CA -0.887 61.417 62.300 0.007 0.000 0.937 33 V CB 1.924 33.755 31.823 0.012 0.000 1.013 33 V HN 0.967 nan 8.190 nan 0.000 0.430 34 E N 3.205 123.409 120.200 0.008 0.000 2.166 34 E HA 0.457 4.807 4.350 0.000 0.000 0.275 34 E C -1.367 175.239 176.600 0.011 0.000 0.941 34 E CA -0.958 55.447 56.400 0.009 0.000 0.784 34 E CB 1.773 31.479 29.700 0.010 0.000 1.115 34 E HN 0.721 nan 8.360 nan 0.000 0.399 35 L N 8.233 129.463 121.223 0.012 0.000 2.512 35 L HA 0.217 4.557 4.340 0.000 0.000 0.247 35 L C -1.621 175.262 176.870 0.023 0.000 1.204 35 L CA -2.196 52.654 54.840 0.017 0.000 1.153 35 L CB 0.525 42.593 42.059 0.015 0.000 1.415 35 L HN 0.573 nan 8.230 nan 0.000 0.406 36 P HA -0.142 nan 4.420 nan 0.000 0.219 36 P C 0.568 177.885 177.300 0.028 0.000 1.146 36 P CA 0.648 63.762 63.100 0.023 0.000 0.808 36 P CB 0.061 31.773 31.700 0.019 0.000 0.779 37 V N 2.135 122.067 119.914 0.031 0.000 2.539 37 V HA 0.021 4.141 4.120 0.000 0.000 0.300 37 V C 0.675 176.795 176.094 0.042 0.000 1.019 37 V CA 0.739 63.061 62.300 0.037 0.000 1.160 37 V CB -0.864 30.986 31.823 0.045 0.000 0.901 37 V HN 0.107 nan 8.190 nan 0.000 0.481 38 L N 7.017 128.266 121.223 0.043 0.000 2.905 38 L HA 0.412 4.752 4.340 0.000 0.000 0.260 38 L C -1.583 175.315 176.870 0.047 0.000 0.933 38 L CA -0.537 54.332 54.840 0.048 0.000 1.034 38 L CB 1.513 43.599 42.059 0.044 0.000 1.550 38 L HN 0.619 nan 8.230 nan 0.000 0.480 39 L N 4.782 126.038 121.223 0.056 0.000 2.385 39 L HA 0.663 5.003 4.340 0.000 0.000 0.273 39 L C -0.457 176.456 176.870 0.072 0.000 0.990 39 L CA -1.048 53.823 54.840 0.052 0.000 0.821 39 L CB 1.543 43.628 42.059 0.044 0.000 1.279 39 L HN 0.762 nan 8.230 nan 0.000 0.412 40 L N 1.979 123.241 121.223 0.065 0.000 1.152 40 L HA -0.056 4.284 4.340 0.000 0.000 0.395 40 L C -0.091 176.853 176.870 0.123 0.000 1.003 40 L CA 1.233 56.123 54.840 0.083 0.000 1.222 40 L CB -0.817 41.311 42.059 0.115 0.000 0.742 40 L HN 1.172 nan 8.230 nan 0.000 0.402 41 G N 3.021 111.871 108.800 0.082 0.000 3.042 41 G HA2 0.653 4.613 3.960 0.000 0.000 0.278 41 G HA3 0.653 4.613 3.960 0.000 0.000 0.278 41 G C 0.835 175.755 174.900 0.034 0.000 1.371 41 G CA 0.067 45.230 45.100 0.106 0.000 1.009 41 G HN 1.237 nan 8.290 nan 0.000 0.523 42 G N -0.155 108.691 108.800 0.078 0.000 2.739 42 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 42 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 42 G C 0.422 175.200 174.900 -0.203 0.000 1.298 42 G CA 0.700 45.784 45.100 -0.027 0.000 0.804 42 G HN 0.488 nan 8.290 nan 0.000 0.623 43 E N 1.814 121.954 120.200 -0.101 0.000 1.861 43 E HA 0.229 4.579 4.350 0.000 0.000 0.263 43 E C -0.222 176.319 176.600 -0.097 0.000 1.137 43 E CA -0.208 56.130 56.400 -0.103 0.000 0.944 43 E CB 0.029 29.697 29.700 -0.054 0.000 1.092 43 E HN 0.399 nan 8.360 nan 0.000 0.420 44 K N 1.232 121.550 120.400 -0.137 0.000 5.128 44 K HA -0.214 4.106 4.320 0.000 0.000 0.371 44 K C 0.382 176.947 176.600 -0.059 0.000 0.786 44 K CA 0.569 56.795 56.287 -0.101 0.000 0.982 44 K CB -0.753 31.701 32.500 -0.077 0.000 1.986 44 K HN 0.412 nan 8.250 nan 0.000 0.340 45 T N -0.097 114.429 114.554 -0.046 0.000 3.138 45 T HA 0.133 4.483 4.350 0.000 0.000 0.245 45 T C 0.318 175.013 174.700 -0.009 0.000 0.982 45 T CA 0.362 62.451 62.100 -0.018 0.000 1.134 45 T CB 0.362 69.228 68.868 -0.003 0.000 1.032 45 T HN 0.400 nan 8.240 nan 0.000 0.442 46 V N 1.296 121.209 119.914 -0.002 0.000 3.734 46 V HA -0.166 3.954 4.120 0.000 0.000 0.532 46 V C -0.159 175.943 176.094 0.013 0.000 0.682 46 V CA 0.068 62.372 62.300 0.007 0.000 2.093 46 V CB -0.963 30.859 31.823 -0.002 0.000 2.495 46 V HN 0.570 nan 8.190 nan 0.000 0.517 47 V N -0.296 119.627 119.914 0.016 0.000 2.293 47 V HA 0.734 4.854 4.120 0.000 0.000 0.275 47 V C 1.377 177.477 176.094 0.011 0.000 1.021 47 V CA 0.334 62.644 62.300 0.016 0.000 0.815 47 V CB 0.418 32.253 31.823 0.020 0.000 1.025 47 V HN 1.633 nan 8.190 nan 0.000 0.448 48 G N 4.759 113.564 108.800 0.008 0.000 2.596 48 G HA2 -0.174 3.786 3.960 0.000 0.000 0.223 48 G HA3 -0.174 3.786 3.960 0.000 0.000 0.223 48 G C 0.649 175.553 174.900 0.007 0.000 1.120 48 G CA 1.774 46.877 45.100 0.006 0.000 0.752 48 G HN 0.782 nan 8.290 nan 0.000 0.596 49 T N -1.079 113.481 114.554 0.009 0.000 2.572 49 T HA 0.440 4.790 4.350 0.000 0.000 0.244 49 T C -2.116 172.591 174.700 0.012 0.000 0.860 49 T CA -0.754 61.351 62.100 0.009 0.000 1.125 49 T CB 0.950 69.824 68.868 0.009 0.000 1.491 49 T HN -0.227 nan 8.240 nan 0.000 0.532 50 P HA 0.258 nan 4.420 nan 0.000 0.229 50 P C -0.490 176.822 177.300 0.020 0.000 1.160 50 P CA 0.518 63.628 63.100 0.016 0.000 0.777 50 P CB 0.283 31.992 31.700 0.015 0.000 0.814 51 V N -0.132 119.794 119.914 0.020 0.000 2.711 51 V HA 0.126 4.246 4.120 0.000 0.000 0.304 51 V C -0.317 175.790 176.094 0.021 0.000 1.097 51 V CA -1.273 61.041 62.300 0.023 0.000 0.906 51 V CB 2.471 34.308 31.823 0.024 0.000 1.015 51 V HN -0.217 nan 8.190 nan 0.000 0.427 52 V N 2.407 122.335 119.914 0.024 0.000 2.458 52 V HA 0.231 4.351 4.120 0.000 0.000 0.287 52 V C 1.130 177.236 176.094 0.019 0.000 1.009 52 V CA 0.641 62.953 62.300 0.020 0.000 1.091 52 V CB 0.804 32.640 31.823 0.022 0.000 0.960 52 V HN 1.030 nan 8.190 nan 0.000 0.476 53 E N 4.580 124.789 120.200 0.015 0.000 2.007 53 E HA -0.108 4.242 4.350 0.000 0.000 0.203 53 E C 1.538 178.147 176.600 0.014 0.000 1.020 53 E CA 1.501 57.910 56.400 0.014 0.000 0.845 53 E CB -0.333 29.373 29.700 0.011 0.000 0.779 53 E HN 1.007 nan 8.360 nan 0.000 0.466 54 G N 0.119 108.927 108.800 0.013 0.000 3.090 54 G HA2 0.376 4.336 3.960 0.000 0.000 0.259 54 G HA3 0.376 4.336 3.960 0.000 0.000 0.259 54 G C -0.702 174.207 174.900 0.015 0.000 0.797 54 G CA 0.528 45.636 45.100 0.013 0.000 2.032 54 G HN 0.381 nan 8.290 nan 0.000 0.614 55 A N -0.186 122.645 122.820 0.018 0.000 2.608 55 A HA 0.897 5.218 4.320 0.000 0.000 0.292 55 A C -0.492 177.106 177.584 0.023 0.000 1.066 55 A CA -0.031 52.019 52.037 0.022 0.000 0.676 55 A CB 1.596 20.612 19.000 0.027 0.000 1.277 55 A HN 1.641 nan 8.150 nan 0.000 0.413 56 S N -0.648 115.067 115.700 0.025 0.000 2.678 56 S HA 0.473 4.943 4.470 0.000 0.000 0.290 56 S C -2.032 172.583 174.600 0.024 0.000 1.047 56 S CA 0.179 58.394 58.200 0.025 0.000 0.851 56 S CB 0.779 63.991 63.200 0.019 0.000 1.058 56 S HN 2.320 nan 8.310 nan 0.000 0.451 57 V N 4.366 124.294 119.914 0.023 0.000 2.417 57 V HA 0.789 4.909 4.120 0.000 0.000 0.291 57 V C -0.580 175.520 176.094 0.010 0.000 1.024 57 V CA -0.263 62.048 62.300 0.019 0.000 0.861 57 V CB 1.288 33.124 31.823 0.021 0.000 0.985 57 V HN 0.884 nan 8.190 nan 0.000 0.436 58 V N 6.692 126.610 119.914 0.007 0.000 2.546 58 V HA 0.861 4.981 4.120 0.000 0.000 0.284 58 V C 0.551 176.642 176.094 -0.005 0.000 1.050 58 V CA 0.365 62.666 62.300 0.002 0.000 0.981 58 V CB 1.125 32.949 31.823 0.003 0.000 0.990 58 V HN 1.215 nan 8.190 nan 0.000 0.474 59 A N 3.673 126.489 122.820 -0.008 0.000 2.515 59 A HA 0.745 5.065 4.320 0.000 0.000 0.298 59 A C -0.792 176.783 177.584 -0.015 0.000 1.059 59 A CA -0.675 51.353 52.037 -0.016 0.000 0.698 59 A CB 1.639 20.624 19.000 -0.026 0.000 1.289 59 A HN 0.819 nan 8.150 nan 0.000 0.404 60 E N 1.315 121.503 120.200 -0.019 0.000 2.151 60 E HA 0.452 4.802 4.350 0.000 0.000 0.275 60 E C -1.044 175.540 176.600 -0.028 0.000 0.936 60 E CA -0.587 55.801 56.400 -0.020 0.000 0.777 60 E CB 1.692 31.380 29.700 -0.021 0.000 1.108 60 E HN 0.710 nan 8.360 nan 0.000 0.401 61 V N 7.261 127.157 119.914 -0.029 0.000 2.421 61 V HA 0.007 4.127 4.120 0.000 0.000 0.271 61 V C 0.614 176.664 176.094 -0.074 0.000 1.031 61 V CA -0.174 62.100 62.300 -0.044 0.000 1.032 61 V CB 0.369 32.171 31.823 -0.036 0.000 1.009 61 V HN 0.810 nan 8.190 nan 0.000 0.477 62 L N 6.623 127.807 121.223 -0.066 0.000 2.492 62 L HA 0.465 4.805 4.340 0.000 0.000 0.223 62 L C 1.106 177.919 176.870 -0.095 0.000 1.132 62 L CA 1.339 56.141 54.840 -0.064 0.000 0.850 62 L CB -1.599 40.437 42.059 -0.038 0.000 0.966 62 L HN 1.001 nan 8.230 nan 0.000 0.454 63 G N -1.638 107.064 108.800 -0.165 0.000 2.347 63 G HA2 0.087 4.047 3.960 0.000 0.000 0.321 63 G HA3 0.087 4.047 3.960 0.000 0.000 0.321 63 G C -1.128 173.639 174.900 -0.222 0.000 1.412 63 G CA -0.902 44.038 45.100 -0.266 0.000 0.990 63 G HN 0.089 nan 8.290 nan 0.000 0.637 64 H N -0.647 118.434 119.070 0.018 0.000 2.615 64 H HA 0.869 5.425 4.556 0.000 0.000 0.346 64 H C 0.656 175.895 175.328 -0.149 0.000 1.200 64 H CA 0.118 56.143 56.048 -0.039 0.000 1.264 64 H CB 1.639 31.355 29.762 -0.076 0.000 1.699 64 H HN 1.424 nan 8.280 nan 0.000 0.567 65 G N -0.073 108.497 108.800 -0.383 0.000 2.506 65 G HA2 0.454 4.414 3.960 0.000 0.000 0.292 65 G HA3 0.454 4.414 3.960 0.000 0.000 0.292 65 G C -1.384 172.901 174.900 -1.026 0.000 1.425 65 G CA -0.957 43.723 45.100 -0.700 0.000 0.788 65 G HN 0.373 nan 8.290 nan 0.000 0.490 66 R N -0.439 119.720 120.500 -0.567 0.000 2.387 66 R HA 0.592 4.932 4.340 0.000 0.000 0.314 66 R C 0.791 177.038 176.300 -0.088 0.000 0.958 66 R CA 0.025 55.928 56.100 -0.329 0.000 0.846 66 R CB 1.743 31.939 30.300 -0.174 0.000 1.147 66 R HN 0.813 nan 8.270 nan 0.000 0.447 67 G N 1.957 110.791 108.800 0.056 0.000 2.667 67 G HA2 0.040 4.000 3.960 0.000 0.000 0.250 67 G HA3 0.040 4.000 3.960 0.000 0.000 0.250 67 G C -0.412 174.553 174.900 0.107 0.000 1.212 67 G CA -0.331 44.906 45.100 0.228 0.000 0.874 67 G HN 0.357 nan 8.290 nan 0.000 0.561 68 K N -0.297 120.169 120.400 0.109 0.000 2.494 68 K HA 0.052 4.372 4.320 0.000 0.000 0.273 68 K C 0.608 177.242 176.600 0.058 0.000 0.970 68 K CA 0.072 56.400 56.287 0.068 0.000 0.963 68 K CB 0.447 32.983 32.500 0.060 0.000 0.913 68 K HN 0.470 nan 8.250 nan 0.000 0.502 69 K N 2.875 123.300 120.400 0.042 0.000 2.298 69 K HA 0.266 4.586 4.320 0.000 0.000 0.280 69 K C -0.587 176.050 176.600 0.062 0.000 1.032 69 K CA -0.088 56.226 56.287 0.044 0.000 0.958 69 K CB 0.384 32.900 32.500 0.027 0.000 0.978 69 K HN 0.522 nan 8.250 nan 0.000 0.472 70 I N 5.472 126.096 120.570 0.091 0.000 2.433 70 I HA 0.201 4.371 4.170 0.000 0.000 0.292 70 I C -0.579 175.586 176.117 0.080 0.000 1.001 70 I CA -0.957 60.394 61.300 0.085 0.000 1.119 70 I CB 1.635 39.698 38.000 0.105 0.000 1.289 70 I HN 0.510 nan 8.210 nan 0.000 0.438 71 L N 7.082 128.335 121.223 0.051 0.000 2.282 71 L HA 0.276 4.617 4.340 0.000 0.000 0.287 71 L C -0.368 176.524 176.870 0.037 0.000 1.075 71 L CA -0.597 54.269 54.840 0.042 0.000 0.839 71 L CB 0.873 42.949 42.059 0.027 0.000 1.219 71 L HN 0.322 nan 8.230 nan 0.000 0.434 72 V N 2.886 122.826 119.914 0.043 0.000 2.397 72 V HA 0.075 4.195 4.120 0.000 0.000 0.262 72 V C 0.604 176.716 176.094 0.032 0.000 1.047 72 V CA 0.115 62.432 62.300 0.029 0.000 1.003 72 V CB 0.805 32.639 31.823 0.019 0.000 1.037 72 V HN 0.772 nan 8.190 nan 0.000 0.480 73 S N 6.062 121.783 115.700 0.035 0.000 2.501 73 S HA 0.694 5.164 4.470 0.000 0.000 0.301 73 S C -0.685 173.961 174.600 0.078 0.000 1.096 73 S CA -0.843 57.384 58.200 0.045 0.000 1.063 73 S CB 1.294 64.517 63.200 0.037 0.000 1.042 73 S HN 0.708 nan 8.310 nan 0.000 0.494 74 K N 2.459 122.917 120.400 0.096 0.000 2.378 74 K HA 0.597 4.917 4.320 0.000 0.000 0.252 74 K C -1.647 175.097 176.600 0.240 0.000 0.931 74 K CA -0.598 55.792 56.287 0.172 0.000 0.794 74 K CB 1.902 34.523 32.500 0.201 0.000 1.181 74 K HN 0.607 nan 8.250 nan 0.000 0.425 75 F N 1.902 121.930 119.950 0.131 0.000 2.588 75 F HA 0.427 4.954 4.527 0.000 0.000 0.314 75 F C -1.688 174.223 175.800 0.184 0.000 1.134 75 F CA -0.602 57.478 58.000 0.134 0.000 0.961 75 F CB 1.552 40.587 39.000 0.058 0.000 1.239 75 F HN 0.260 nan 8.300 nan 0.000 0.448 76 K N 4.955 124.964 120.400 -0.651 0.000 2.376 76 K HA 0.761 5.081 4.320 0.000 0.000 0.257 76 K C -0.515 175.535 176.600 -0.915 0.000 0.939 76 K CA -0.999 54.965 56.287 -0.538 0.000 0.809 76 K CB 1.999 34.364 32.500 -0.226 0.000 1.121 76 K HN 0.788 nan 8.250 nan 0.000 0.425 77 A N 2.511 125.039 122.820 -0.486 0.000 2.448 77 A HA 0.067 4.387 4.320 0.000 0.000 0.239 77 A C -0.164 177.340 177.584 -0.133 0.000 1.080 77 A CA 0.045 51.971 52.037 -0.186 0.000 0.779 77 A CB -0.151 18.904 19.000 0.091 0.000 1.026 77 A HN 0.886 nan 8.150 nan 0.000 0.499 78 K N -0.860 119.516 120.400 -0.040 0.000 3.415 78 K HA -0.143 4.177 4.320 0.000 0.000 0.271 78 K C -0.062 176.508 176.600 -0.050 0.000 0.876 78 K CA 0.773 57.046 56.287 -0.023 0.000 0.670 78 K CB -1.442 31.055 32.500 -0.004 0.000 1.510 78 K HN 0.836 nan 8.250 nan 0.000 0.455 79 V N 0.160 120.030 119.914 -0.074 0.000 4.500 79 V HA -0.067 4.053 4.120 0.000 0.000 0.499 79 V C -0.564 175.514 176.094 -0.028 0.000 1.864 79 V CA -0.076 62.191 62.300 -0.056 0.000 2.141 79 V CB 0.306 32.078 31.823 -0.084 0.000 1.043 79 V HN 0.522 nan 8.190 nan 0.000 0.481 80 Q N 0.443 120.220 119.800 -0.040 0.000 2.431 80 Q HA -0.242 4.098 4.340 0.000 0.000 0.344 80 Q C -0.671 175.342 176.000 0.022 0.000 1.384 80 Q CA 1.337 57.133 55.803 -0.011 0.000 0.984 80 Q CB -1.598 27.146 28.738 0.010 0.000 1.204 80 Q HN 0.855 nan 8.270 nan 0.000 0.392 81 Y N -0.019 120.167 120.300 -0.191 0.000 2.332 81 Y HA 0.577 5.127 4.550 0.000 0.000 0.326 81 Y C -0.283 175.531 175.900 -0.144 0.000 0.978 81 Y CA -0.840 57.170 58.100 -0.150 0.000 1.205 81 Y CB 0.953 39.318 38.460 -0.158 0.000 1.131 81 Y HN 0.087 nan 8.280 nan 0.000 0.462 82 R N 4.075 124.280 120.500 -0.492 0.000 2.808 82 R HA 0.740 5.080 4.340 0.000 0.000 0.272 82 R C -1.451 174.577 176.300 -0.454 0.000 0.995 82 R CA -1.133 54.797 56.100 -0.283 0.000 0.917 82 R CB 1.644 31.933 30.300 -0.017 0.000 1.217 82 R HN 0.509 nan 8.270 nan 0.000 0.471 83 R N 1.014 121.361 120.500 -0.255 0.000 2.560 83 R HA 0.301 4.641 4.340 0.000 0.000 0.267 83 R C -1.376 174.886 176.300 -0.063 0.000 1.150 83 R CA -0.742 55.244 56.100 -0.190 0.000 0.997 83 R CB 2.015 32.181 30.300 -0.223 0.000 1.250 83 R HN 0.557 nan 8.270 nan 0.000 0.433 84 K N 2.191 122.567 120.400 -0.040 0.000 2.274 84 K HA 0.448 4.768 4.320 0.000 0.000 0.262 84 K C -0.945 175.658 176.600 0.004 0.000 0.961 84 K CA -0.659 55.623 56.287 -0.008 0.000 0.833 84 K CB 1.272 33.768 32.500 -0.006 0.000 1.102 84 K HN 0.259 nan 8.250 nan 0.000 0.436 85 K N 1.647 122.059 120.400 0.021 0.000 2.471 85 K HA 0.434 4.754 4.320 0.000 0.000 0.252 85 K C -1.075 175.557 176.600 0.054 0.000 0.938 85 K CA -0.508 55.801 56.287 0.037 0.000 0.796 85 K CB 1.971 34.498 32.500 0.045 0.000 1.161 85 K HN 0.647 nan 8.250 nan 0.000 0.425 86 G N 2.685 111.518 108.800 0.055 0.000 2.319 86 G HA2 0.350 4.310 3.960 0.000 0.000 0.308 86 G HA3 0.350 4.310 3.960 0.000 0.000 0.308 86 G C -1.287 173.673 174.900 0.099 0.000 1.117 86 G CA -0.147 44.990 45.100 0.061 0.000 0.903 86 G HN 0.667 nan 8.290 nan 0.000 0.436 87 H N 1.584 120.661 119.070 0.011 0.000 2.524 87 H HA 0.691 5.247 4.556 0.000 0.000 0.353 87 H C -0.177 175.159 175.328 0.015 0.000 1.136 87 H CA -0.814 55.242 56.048 0.012 0.000 1.193 87 H CB 1.300 31.072 29.762 0.017 0.000 1.558 87 H HN 0.419 nan 8.280 nan 0.000 0.515 88 R N 3.778 123.987 120.500 -0.485 0.000 2.575 88 R HA 0.141 4.481 4.340 0.000 0.000 0.292 88 R C -1.056 175.019 176.300 -0.375 0.000 1.246 88 R CA -0.975 54.968 56.100 -0.262 0.000 0.973 88 R CB 1.608 31.817 30.300 -0.151 0.000 1.187 88 R HN 0.527 nan 8.270 nan 0.000 0.478 89 Q N 4.392 124.100 119.800 -0.154 0.000 2.281 89 Q HA 0.165 4.505 4.340 0.000 0.000 0.267 89 Q C -2.083 173.905 176.000 -0.020 0.000 1.053 89 Q CA -1.628 54.160 55.803 -0.025 0.000 0.905 89 Q CB 1.009 29.854 28.738 0.178 0.000 1.195 89 Q HN 0.336 nan 8.270 nan 0.000 0.398 90 P HA 0.106 nan 4.420 nan 0.000 0.275 90 P C -1.076 176.185 177.300 -0.064 0.000 1.228 90 P CA 0.050 63.042 63.100 -0.179 0.000 0.786 90 P CB 0.525 32.127 31.700 -0.165 0.000 0.927 91 Y N -1.280 119.028 120.300 0.014 0.000 2.889 91 Y HA 0.839 5.389 4.550 0.000 0.000 0.317 91 Y C -0.803 175.138 175.900 0.070 0.000 1.414 91 Y CA -1.223 56.894 58.100 0.027 0.000 1.091 91 Y CB 0.291 38.765 38.460 0.023 0.000 1.358 91 Y HN 0.513 nan 8.280 nan 0.000 0.487 92 T N -1.414 113.458 114.554 0.530 0.000 2.993 92 T HA 0.434 4.784 4.350 0.000 0.000 0.312 92 T C -1.469 173.377 174.700 0.244 0.000 1.115 92 T CA -0.933 61.413 62.100 0.411 0.000 1.027 92 T CB 2.120 71.189 68.868 0.335 0.000 1.116 92 T HN 0.663 nan 8.240 nan 0.000 0.464 93 E N 2.502 122.797 120.200 0.159 0.000 2.200 93 E HA 0.462 4.812 4.350 0.000 0.000 0.283 93 E C -0.467 176.124 176.600 -0.014 0.000 1.015 93 E CA -0.491 55.920 56.400 0.018 0.000 0.819 93 E CB 1.725 31.430 29.700 0.008 0.000 1.081 93 E HN 0.554 nan 8.360 nan 0.000 0.397 94 L N 2.668 123.863 121.223 -0.047 0.000 2.322 94 L HA 0.508 4.848 4.340 0.000 0.000 0.269 94 L C -0.288 176.551 176.870 -0.052 0.000 1.012 94 L CA -0.967 53.844 54.840 -0.048 0.000 0.815 94 L CB 1.571 43.593 42.059 -0.062 0.000 1.295 94 L HN 0.266 nan 8.230 nan 0.000 0.438 95 L N 3.586 124.784 121.223 -0.042 0.000 2.427 95 L HA 0.392 4.732 4.340 0.000 0.000 0.264 95 L C -0.521 176.331 176.870 -0.031 0.000 0.989 95 L CA -0.635 54.183 54.840 -0.037 0.000 0.865 95 L CB 1.430 43.471 42.059 -0.030 0.000 1.209 95 L HN 0.435 nan 8.230 nan 0.000 0.430 96 I N 5.039 125.589 120.570 -0.034 0.000 2.752 96 I HA -0.031 4.139 4.170 0.000 0.000 0.289 96 I C 1.262 177.369 176.117 -0.016 0.000 1.197 96 I CA 0.411 61.696 61.300 -0.026 0.000 1.432 96 I CB 0.637 38.620 38.000 -0.027 0.000 1.359 96 I HN 0.622 nan 8.210 nan 0.000 0.571 97 K N 5.231 125.624 120.400 -0.011 0.000 2.159 97 K HA 0.137 4.457 4.320 0.000 0.000 0.210 97 K C 0.321 176.921 176.600 -0.000 0.000 1.026 97 K CA 0.784 57.068 56.287 -0.006 0.000 0.959 97 K CB 0.239 32.736 32.500 -0.005 0.000 0.890 97 K HN 0.797 nan 8.250 nan 0.000 0.459 98 E N 0.864 121.066 120.200 0.003 0.000 2.390 98 E HA 0.286 4.636 4.350 0.000 0.000 0.277 98 E C -0.398 176.211 176.600 0.015 0.000 0.939 98 E CA -0.656 55.750 56.400 0.009 0.000 0.769 98 E CB 1.527 31.233 29.700 0.009 0.000 1.251 98 E HN -0.027 nan 8.360 nan 0.000 0.450 99 I N 0.498 121.082 120.570 0.022 0.000 2.517 99 I HA 0.269 4.439 4.170 0.000 0.000 0.289 99 I C 0.066 176.201 176.117 0.031 0.000 1.149 99 I CA -0.772 60.547 61.300 0.031 0.000 1.189 99 I CB -0.866 37.163 38.000 0.047 0.000 1.641 99 I HN 0.569 nan 8.210 nan 0.000 0.560 100 R N 1.817 122.331 120.500 0.024 0.000 2.351 100 R HA 0.631 4.971 4.340 0.000 0.000 0.318 100 R C -0.078 176.236 176.300 0.023 0.000 1.055 100 R CA -0.096 56.017 56.100 0.021 0.000 0.968 100 R CB 0.408 30.718 30.300 0.016 0.000 0.974 100 R HN 0.529 nan 8.270 nan 0.000 0.439 101 G N 0.000 108.814 108.800 0.024 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.114 45.100 0.023 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925