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 2qzt_1_B DATA FIRST_RESID -4 DATA SEQUENCE SPGIRMSVET IIERIKARVG AVDPNGPRKV LGVFQLNIKT ASGVEQWIVD DATA SEQUENCE LKQLKVDQGV FASPDVTVTV GLEDMLAISG KTLTVGDALK QGKIELSGDA DATA SEQUENCE DLAAKLAEVI 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 -4 S HA 0.000 nan 4.470 nan 0.000 0.327 -4 S C 0.000 174.610 174.600 0.016 0.000 1.055 -4 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -4 S CB 0.000 63.209 63.200 0.015 0.000 0.593 -3 P HA -0.006 nan 4.420 nan 0.000 0.216 -3 P C 1.598 178.905 177.300 0.011 0.000 1.150 -3 P CA 1.640 64.748 63.100 0.012 0.000 0.843 -3 P CB -0.026 31.680 31.700 0.009 0.000 0.787 -2 G N -0.647 108.159 108.800 0.009 0.000 2.403 -2 G HA2 -0.185 3.778 3.960 0.004 0.000 0.216 -2 G HA3 -0.185 3.778 3.960 0.004 0.000 0.216 -2 G C 1.546 176.450 174.900 0.008 0.000 1.154 -2 G CA 0.323 45.427 45.100 0.006 0.000 0.784 -2 G HN 0.237 nan 8.290 nan 0.000 0.538 -1 I N -0.014 120.564 120.570 0.013 0.000 2.226 -1 I HA -0.138 4.035 4.170 0.004 0.000 0.245 -1 I C 2.838 178.968 176.117 0.022 0.000 1.100 -1 I CA 1.132 62.443 61.300 0.018 0.000 1.374 -1 I CB -0.185 37.830 38.000 0.026 0.000 1.057 -1 I HN 0.114 nan 8.210 nan 0.000 0.413 0 R N 0.653 121.168 120.500 0.025 0.000 2.073 0 R HA -0.250 4.093 4.340 0.004 0.000 0.234 0 R C 2.378 178.688 176.300 0.017 0.000 1.134 0 R CA 1.977 58.096 56.100 0.031 0.000 0.952 0 R CB -0.265 30.054 30.300 0.031 0.000 0.850 0 R HN 0.150 nan 8.270 nan 0.000 0.433 1 M N 0.287 119.891 119.600 0.007 0.000 2.080 1 M HA -0.135 4.348 4.480 0.004 0.000 0.260 1 M C 1.953 178.244 176.300 -0.016 0.000 1.068 1 M CA 1.978 57.276 55.300 -0.004 0.000 1.109 1 M CB -0.256 32.342 32.600 -0.004 0.000 1.342 1 M HN 0.068 nan 8.290 nan 0.000 0.405 2 S N -0.473 115.220 115.700 -0.013 0.000 2.356 2 S HA -0.115 4.358 4.470 0.004 0.000 0.223 2 S C 1.913 176.487 174.600 -0.043 0.000 1.032 2 S CA 1.592 59.777 58.200 -0.024 0.000 1.005 2 S CB -0.634 62.558 63.200 -0.014 0.000 0.867 2 S HN 0.433 nan 8.310 nan 0.000 0.449 3 V N 1.896 121.793 119.914 -0.029 0.000 2.343 3 V HA -0.175 3.947 4.120 0.004 0.000 0.247 3 V C 2.285 178.309 176.094 -0.117 0.000 1.051 3 V CA 1.679 63.947 62.300 -0.054 0.000 1.036 3 V CB -0.694 31.147 31.823 0.031 0.000 0.654 3 V HN 0.485 nan 8.190 nan 0.000 0.451 4 E N -0.192 119.968 120.200 -0.066 0.000 2.110 4 E HA -0.177 4.176 4.350 0.004 0.000 0.193 4 E C 2.291 178.822 176.600 -0.115 0.000 0.988 4 E CA 1.754 58.104 56.400 -0.085 0.000 0.804 4 E CB -0.254 29.428 29.700 -0.029 0.000 0.745 4 E HN 0.575 nan 8.360 nan 0.000 0.458 5 T N 1.243 115.743 114.554 -0.090 0.000 2.737 5 T HA -0.099 4.254 4.350 0.004 0.000 0.265 5 T C 1.974 176.603 174.700 -0.118 0.000 1.038 5 T CA 0.786 62.834 62.100 -0.086 0.000 1.144 5 T CB -0.185 68.647 68.868 -0.060 0.000 0.866 5 T HN 0.096 nan 8.240 nan 0.000 0.434 6 I N 0.994 121.482 120.570 -0.137 0.000 2.151 6 I HA -0.193 3.980 4.170 0.004 0.000 0.243 6 I C 2.186 178.160 176.117 -0.238 0.000 1.080 6 I CA 1.145 62.343 61.300 -0.169 0.000 1.339 6 I CB -0.373 37.525 38.000 -0.171 0.000 1.039 6 I HN 0.205 nan 8.210 nan 0.000 0.409 7 I N 0.416 120.779 120.570 -0.345 0.000 2.353 7 I HA -0.202 3.971 4.170 0.004 0.000 0.248 7 I C 2.447 178.399 176.117 -0.276 0.000 1.119 7 I CA 1.505 62.525 61.300 -0.466 0.000 1.417 7 I CB -1.222 36.274 38.000 -0.841 0.000 1.078 7 I HN 0.323 nan 8.210 nan 0.000 0.421 8 E N 0.502 120.586 120.200 -0.194 0.000 2.110 8 E HA -0.204 4.149 4.350 0.004 0.000 0.193 8 E C 2.351 178.889 176.600 -0.103 0.000 0.988 8 E CA 0.989 57.317 56.400 -0.119 0.000 0.804 8 E CB -0.005 29.644 29.700 -0.085 0.000 0.745 8 E HN 0.425 nan 8.360 nan 0.000 0.458 9 R N 0.239 120.672 120.500 -0.113 0.000 2.075 9 R HA -0.069 4.274 4.340 0.004 0.000 0.232 9 R C 2.405 178.647 176.300 -0.097 0.000 1.126 9 R CA 1.020 57.065 56.100 -0.093 0.000 0.963 9 R CB -0.211 30.035 30.300 -0.091 0.000 0.858 9 R HN 0.179 nan 8.270 nan 0.000 0.435 10 I N 0.966 121.461 120.570 -0.125 0.000 2.226 10 I HA -0.285 3.887 4.170 0.004 0.000 0.245 10 I C 2.164 178.227 176.117 -0.090 0.000 1.100 10 I CA 1.428 62.658 61.300 -0.117 0.000 1.374 10 I CB -0.192 37.721 38.000 -0.146 0.000 1.057 10 I HN 0.118 nan 8.210 nan 0.000 0.413 11 K N 0.871 121.216 120.400 -0.092 0.000 2.063 11 K HA -0.172 4.151 4.320 0.004 0.000 0.208 11 K C 2.286 178.861 176.600 -0.042 0.000 1.048 11 K CA 1.554 57.808 56.287 -0.054 0.000 0.928 11 K CB -0.311 32.160 32.500 -0.049 0.000 0.713 11 K HN 0.317 nan 8.250 nan 0.000 0.442 12 A N 1.580 124.370 122.820 -0.049 0.000 1.908 12 A HA -0.234 4.089 4.320 0.004 0.000 0.218 12 A C 2.117 179.679 177.584 -0.038 0.000 1.181 12 A CA 1.872 53.885 52.037 -0.039 0.000 0.627 12 A CB -0.455 18.520 19.000 -0.042 0.000 0.818 12 A HN 0.156 nan 8.150 nan 0.000 0.445 13 R N -0.274 120.197 120.500 -0.048 0.000 2.066 13 R HA -0.060 4.283 4.340 0.004 0.000 0.232 13 R C 1.876 178.150 176.300 -0.042 0.000 1.131 13 R CA 2.043 58.114 56.100 -0.049 0.000 0.955 13 R CB -1.049 29.213 30.300 -0.063 0.000 0.851 13 R HN 0.249 nan 8.270 nan 0.000 0.432 14 V N 0.104 119.992 119.914 -0.042 0.000 2.343 14 V HA -0.123 4.000 4.120 0.004 0.000 0.247 14 V C 2.245 178.328 176.094 -0.018 0.000 1.051 14 V CA 2.098 64.380 62.300 -0.030 0.000 1.036 14 V CB -1.095 30.714 31.823 -0.024 0.000 0.654 14 V HN 0.650 nan 8.190 nan 0.000 0.451 15 G N -0.634 108.157 108.800 -0.016 0.000 2.498 15 G HA2 -0.100 3.863 3.960 0.004 0.000 0.219 15 G HA3 -0.100 3.863 3.960 0.004 0.000 0.219 15 G C 1.480 176.373 174.900 -0.011 0.000 1.119 15 G CA 0.846 45.941 45.100 -0.010 0.000 0.766 15 G HN 0.629 nan 8.290 nan 0.000 0.552 16 A N -0.271 122.539 122.820 -0.017 0.000 2.218 16 A HA 0.503 4.826 4.320 0.004 0.000 0.209 16 A C 0.877 178.453 177.584 -0.014 0.000 1.168 16 A CA -0.038 51.989 52.037 -0.016 0.000 0.804 16 A CB 0.203 19.191 19.000 -0.020 0.000 0.834 16 A HN 0.129 nan 8.150 nan 0.000 0.482 17 V N 1.889 121.794 119.914 -0.014 0.000 2.555 17 V HA 0.072 4.194 4.120 0.004 0.000 0.286 17 V C -0.033 176.058 176.094 -0.006 0.000 1.044 17 V CA -0.466 61.827 62.300 -0.011 0.000 1.026 17 V CB 1.151 32.967 31.823 -0.012 0.000 0.981 17 V HN 0.415 nan 8.190 nan 0.000 0.480 18 D N 8.062 128.459 120.400 -0.004 0.000 2.338 18 D HA 0.152 4.795 4.640 0.004 0.000 0.255 18 D C -1.124 175.177 176.300 0.001 0.000 1.237 18 D CA -1.971 52.028 54.000 -0.001 0.000 0.883 18 D CB 1.629 42.428 40.800 -0.002 0.000 1.087 18 D HN 0.276 nan 8.370 nan 0.000 0.485 19 P HA -0.104 nan 4.420 nan 0.000 0.223 19 P C 0.287 177.591 177.300 0.006 0.000 1.144 19 P CA 0.785 63.889 63.100 0.006 0.000 0.783 19 P CB 0.484 32.189 31.700 0.008 0.000 0.771 20 N N -0.939 117.764 118.700 0.005 0.000 2.184 20 N HA 0.100 4.843 4.740 0.004 0.000 0.206 20 N C 1.143 176.656 175.510 0.004 0.000 1.151 20 N CA 0.181 53.234 53.050 0.005 0.000 0.878 20 N CB 0.689 39.179 38.487 0.005 0.000 1.014 20 N HN 0.116 nan 8.380 nan 0.000 0.512 21 G N 1.421 110.222 108.800 0.002 0.000 2.557 21 G HA2 0.410 4.373 3.960 0.004 0.000 0.292 21 G HA3 0.410 4.373 3.960 0.004 0.000 0.292 21 G C -2.521 172.380 174.900 0.002 0.000 1.237 21 G CA -0.852 44.249 45.100 0.001 0.000 0.978 21 G HN -0.086 nan 8.290 nan 0.000 0.498 22 P HA 0.231 nan 4.420 nan 0.000 0.262 22 P C -0.514 176.788 177.300 0.003 0.000 1.182 22 P CA 0.452 63.553 63.100 0.003 0.000 0.761 22 P CB 0.443 32.144 31.700 0.001 0.000 0.795 23 R N 2.281 122.784 120.500 0.006 0.000 2.548 23 R HA 0.238 4.581 4.340 0.004 0.000 0.280 23 R C 0.647 176.955 176.300 0.015 0.000 1.061 23 R CA -0.697 55.409 56.100 0.009 0.000 0.915 23 R CB 1.849 32.156 30.300 0.012 0.000 1.210 23 R HN 0.430 nan 8.270 nan 0.000 0.442 24 K N 0.126 120.537 120.400 0.018 0.000 2.440 24 K HA 0.169 4.491 4.320 0.004 0.000 0.207 24 K C -0.129 176.498 176.600 0.044 0.000 1.112 24 K CA -0.062 56.241 56.287 0.026 0.000 1.036 24 K CB 0.985 33.498 32.500 0.021 0.000 0.935 24 K HN 0.200 nan 8.250 nan 0.000 0.564 25 V N 2.916 122.862 119.914 0.053 0.000 2.306 25 V HA 0.219 4.342 4.120 0.004 0.000 0.286 25 V C -0.477 175.697 176.094 0.133 0.000 1.404 25 V CA -0.450 61.914 62.300 0.106 0.000 1.467 25 V CB -0.129 31.746 31.823 0.087 0.000 1.459 25 V HN 0.188 nan 8.190 nan 0.000 0.518 26 L N 3.414 124.690 121.223 0.088 0.000 2.399 26 L HA 0.670 5.013 4.340 0.004 0.000 0.257 26 L C 0.907 177.803 176.870 0.043 0.000 1.236 26 L CA 0.732 55.609 54.840 0.062 0.000 1.144 26 L CB 0.137 42.216 42.059 0.034 0.000 1.379 26 L HN 0.522 nan 8.230 nan 0.000 0.414 27 G N 0.565 109.412 108.800 0.079 0.000 2.692 27 G HA2 0.603 4.565 3.960 0.004 0.000 0.291 27 G HA3 0.603 4.565 3.960 0.004 0.000 0.291 27 G C -1.745 173.099 174.900 -0.092 0.000 1.423 27 G CA -0.558 44.493 45.100 -0.082 0.000 0.843 27 G HN -0.115 nan 8.290 nan 0.000 0.486 28 V N 0.840 120.572 119.914 -0.303 0.000 2.370 28 V HA 0.484 4.607 4.120 0.004 0.000 0.279 28 V C -0.885 174.950 176.094 -0.433 0.000 1.029 28 V CA -0.395 61.691 62.300 -0.357 0.000 0.870 28 V CB 0.616 31.991 31.823 -0.746 0.000 0.984 28 V HN 0.497 nan 8.190 nan 0.000 0.451 29 F N 3.025 122.875 119.950 -0.167 0.000 2.411 29 F HA 0.493 5.021 4.527 0.002 0.000 0.352 29 F C 0.356 176.125 175.800 -0.051 0.000 1.123 29 F CA -0.563 57.389 58.000 -0.080 0.000 1.044 29 F CB 1.717 40.691 39.000 -0.043 0.000 1.135 29 F HN 0.410 nan 8.300 nan 0.000 0.461 30 Q N 3.745 123.608 119.800 0.105 0.000 2.294 30 Q HA 0.412 4.755 4.340 0.004 0.000 0.257 30 Q C -1.557 174.539 176.000 0.160 0.000 0.955 30 Q CA -0.410 55.469 55.803 0.127 0.000 0.936 30 Q CB 1.113 29.916 28.738 0.109 0.000 1.188 30 Q HN 0.631 nan 8.270 nan 0.000 0.420 31 L N 5.135 126.467 121.223 0.182 0.000 2.276 31 L HA 0.552 4.895 4.340 0.004 0.000 0.286 31 L C -1.510 175.473 176.870 0.188 0.000 1.024 31 L CA -0.076 54.870 54.840 0.175 0.000 0.826 31 L CB 1.047 43.209 42.059 0.172 0.000 1.211 31 L HN 0.613 nan 8.230 nan 0.000 0.422 32 N N 6.716 125.499 118.700 0.138 0.000 2.446 32 N HA 0.464 5.206 4.740 0.004 0.000 0.265 32 N C -0.974 174.602 175.510 0.110 0.000 0.975 32 N CA -0.156 52.969 53.050 0.125 0.000 0.928 32 N CB 1.944 40.483 38.487 0.087 0.000 1.160 32 N HN 0.529 nan 8.380 nan 0.000 0.495 33 I N 1.972 122.620 120.570 0.131 0.000 2.330 33 I HA 0.227 4.399 4.170 0.004 0.000 0.289 33 I C 0.349 176.514 176.117 0.079 0.000 1.001 33 I CA -0.718 60.638 61.300 0.093 0.000 1.193 33 I CB 1.155 39.210 38.000 0.092 0.000 1.345 33 I HN 0.056 nan 8.210 nan 0.000 0.461 34 K N 5.074 125.507 120.400 0.055 0.000 2.322 34 K HA 0.395 4.717 4.320 0.004 0.000 0.283 34 K C 0.146 176.771 176.600 0.041 0.000 1.042 34 K CA -0.225 56.090 56.287 0.046 0.000 0.958 34 K CB 1.011 33.531 32.500 0.035 0.000 0.984 34 K HN 0.720 nan 8.250 nan 0.000 0.473 35 T N -1.936 112.643 114.554 0.042 0.000 2.883 35 T HA 0.448 4.801 4.350 0.004 0.000 0.296 35 T C 0.745 175.463 174.700 0.029 0.000 1.117 35 T CA -0.685 61.436 62.100 0.036 0.000 1.006 35 T CB 1.750 70.645 68.868 0.044 0.000 1.191 35 T HN 0.407 nan 8.240 nan 0.000 0.508 36 A N 0.670 123.505 122.820 0.024 0.000 2.172 36 A HA 0.192 4.515 4.320 0.004 0.000 0.216 36 A C 2.045 179.641 177.584 0.021 0.000 1.154 36 A CA 1.237 53.286 52.037 0.020 0.000 0.701 36 A CB -0.917 18.093 19.000 0.016 0.000 0.789 36 A HN 0.777 nan 8.150 nan 0.000 0.465 37 S N -1.241 114.475 115.700 0.026 0.000 2.556 37 S HA 0.474 4.947 4.470 0.004 0.000 0.216 37 S C 0.729 175.346 174.600 0.028 0.000 0.970 37 S CA 0.549 58.765 58.200 0.026 0.000 0.912 37 S CB 0.174 63.392 63.200 0.031 0.000 0.790 37 S HN 1.435 nan 8.310 nan 0.000 0.504 38 G N 0.556 109.374 108.800 0.030 0.000 2.354 38 G HA2 0.017 3.979 3.960 0.004 0.000 0.582 38 G HA3 0.017 3.979 3.960 0.004 0.000 0.582 38 G C -1.183 173.743 174.900 0.042 0.000 1.316 38 G CA -1.045 44.073 45.100 0.030 0.000 0.995 38 G HN 0.103 nan 8.290 nan 0.000 0.573 39 V N 1.318 121.256 119.914 0.040 0.000 2.488 39 V HA 0.399 4.522 4.120 0.004 0.000 0.277 39 V C 0.265 176.401 176.094 0.070 0.000 1.046 39 V CA -0.347 61.986 62.300 0.055 0.000 0.986 39 V CB 1.506 33.356 31.823 0.044 0.000 0.989 39 V HN 0.585 nan 8.190 nan 0.000 0.475 40 E N 4.563 124.838 120.200 0.125 0.000 2.130 40 E HA 0.316 4.669 4.350 0.004 0.000 0.284 40 E C -0.621 176.113 176.600 0.223 0.000 1.018 40 E CA -0.228 56.295 56.400 0.205 0.000 0.817 40 E CB 1.510 31.418 29.700 0.346 0.000 1.078 40 E HN 0.630 nan 8.360 nan 0.000 0.396 41 Q N 2.755 122.551 119.800 -0.006 0.000 2.348 41 Q HA 0.360 4.703 4.340 0.004 0.000 0.265 41 Q C -1.130 174.700 176.000 -0.284 0.000 0.998 41 Q CA -0.420 55.357 55.803 -0.042 0.000 0.831 41 Q CB 1.324 30.017 28.738 -0.075 0.000 1.251 41 Q HN 0.375 nan 8.270 nan 0.000 0.456 42 W N 2.982 124.307 121.300 0.042 0.000 2.915 42 W HA 0.547 5.209 4.660 0.003 0.000 0.337 42 W C -0.756 175.792 176.519 0.050 0.000 1.102 42 W CA -0.482 56.888 57.345 0.041 0.000 1.224 42 W CB 1.269 30.745 29.460 0.027 0.000 1.416 42 W HN 0.407 nan 8.180 nan 0.000 0.503 43 I N 3.571 124.291 120.570 0.250 0.000 2.328 43 I HA 0.270 4.443 4.170 0.004 0.000 0.287 43 I C -0.459 175.746 176.117 0.147 0.000 1.012 43 I CA -0.953 60.440 61.300 0.155 0.000 1.195 43 I CB 0.813 38.889 38.000 0.127 0.000 1.350 43 I HN -0.019 nan 8.210 nan 0.000 0.464 44 V N 5.324 125.312 119.914 0.123 0.000 2.277 44 V HA 0.151 4.273 4.120 0.004 0.000 0.269 44 V C -0.080 176.064 176.094 0.083 0.000 1.036 44 V CA -0.411 61.950 62.300 0.102 0.000 0.821 44 V CB 1.060 32.929 31.823 0.077 0.000 1.052 44 V HN 0.618 nan 8.190 nan 0.000 0.462 45 D N 4.743 125.158 120.400 0.024 0.000 2.411 45 D HA 0.237 4.879 4.640 0.004 0.000 0.225 45 D C 0.739 177.057 176.300 0.029 0.000 1.156 45 D CA -0.106 53.880 54.000 -0.023 0.000 0.874 45 D CB 1.276 42.042 40.800 -0.056 0.000 1.034 45 D HN 0.441 nan 8.370 nan 0.000 0.502 46 L N 3.144 124.416 121.223 0.082 0.000 2.592 46 L HA 0.096 4.439 4.340 0.004 0.000 0.227 46 L C 2.092 178.994 176.870 0.053 0.000 1.127 46 L CA 0.079 54.965 54.840 0.076 0.000 0.884 46 L CB 0.204 42.336 42.059 0.121 0.000 1.065 46 L HN 0.187 nan 8.230 nan 0.000 0.457 47 K N 0.172 120.591 120.400 0.031 0.000 2.005 47 K HA -0.063 4.260 4.320 0.004 0.000 0.206 47 K C 1.705 178.318 176.600 0.022 0.000 1.044 47 K CA 1.052 57.352 56.287 0.021 0.000 0.942 47 K CB 0.024 32.529 32.500 0.009 0.000 0.727 47 K HN 0.303 nan 8.250 nan 0.000 0.439 48 Q N 0.436 120.248 119.800 0.020 0.000 2.425 48 Q HA 0.145 4.488 4.340 0.004 0.000 0.204 48 Q C -0.238 175.777 176.000 0.024 0.000 0.933 48 Q CA 0.058 55.877 55.803 0.026 0.000 0.939 48 Q CB 0.255 29.014 28.738 0.035 0.000 1.044 48 Q HN 0.240 nan 8.270 nan 0.000 0.513 49 L N 1.519 122.755 121.223 0.022 0.000 3.550 49 L HA -0.253 4.090 4.340 0.004 0.000 0.523 49 L C -0.840 176.044 176.870 0.024 0.000 1.312 49 L CA 0.736 55.587 54.840 0.019 0.000 0.864 49 L CB -1.351 40.715 42.059 0.013 0.000 1.592 49 L HN 0.161 nan 8.230 nan 0.000 0.859 50 K N -0.146 120.273 120.400 0.032 0.000 2.426 50 K HA 0.833 5.155 4.320 0.004 0.000 0.251 50 K C -0.726 175.912 176.600 0.064 0.000 0.941 50 K CA -0.912 55.403 56.287 0.047 0.000 0.808 50 K CB 3.303 35.836 32.500 0.055 0.000 1.265 50 K HN -0.074 nan 8.250 nan 0.000 0.432 51 V N 1.881 121.849 119.914 0.089 0.000 2.487 51 V HA 0.367 4.489 4.120 0.004 0.000 0.298 51 V C -1.155 175.073 176.094 0.222 0.000 1.028 51 V CA -0.719 61.670 62.300 0.148 0.000 0.860 51 V CB 1.824 33.715 31.823 0.114 0.000 0.991 51 V HN 0.794 nan 8.190 nan 0.000 0.427 52 D N 1.900 122.457 120.400 0.262 0.000 2.756 52 D HA 0.395 5.037 4.640 0.004 0.000 0.226 52 D C -0.820 175.514 176.300 0.056 0.000 1.186 52 D CA -0.545 53.565 54.000 0.183 0.000 0.845 52 D CB 2.107 42.964 40.800 0.096 0.000 1.610 52 D HN 0.557 nan 8.370 nan 0.000 0.465 53 Q N 1.034 120.626 119.800 -0.347 0.000 2.288 53 Q HA 0.565 4.908 4.340 0.004 0.000 0.254 53 Q C -0.078 175.655 176.000 -0.444 0.000 0.932 53 Q CA 0.037 55.245 55.803 -0.991 0.000 0.902 53 Q CB 0.841 28.798 28.738 -1.302 0.000 1.203 53 Q HN 0.727 nan 8.270 nan 0.000 0.415 54 G N 0.692 109.268 108.800 -0.374 0.000 2.362 54 G HA2 0.121 4.084 3.960 0.004 0.000 0.288 54 G HA3 0.121 4.084 3.960 0.004 0.000 0.288 54 G C -1.842 173.019 174.900 -0.065 0.000 1.305 54 G CA -0.623 44.375 45.100 -0.169 0.000 0.910 54 G HN 0.532 nan 8.290 nan 0.000 0.518 55 V N 0.779 120.688 119.914 -0.009 0.000 2.407 55 V HA 0.547 4.670 4.120 0.004 0.000 0.291 55 V C -0.352 175.800 176.094 0.096 0.000 1.018 55 V CA -0.512 61.815 62.300 0.045 0.000 0.842 55 V CB 1.244 33.072 31.823 0.010 0.000 0.996 55 V HN 0.756 nan 8.190 nan 0.000 0.426 56 F N 3.851 123.795 119.950 -0.010 0.000 2.429 56 F HA 0.613 5.142 4.527 0.004 0.000 0.348 56 F C 0.859 176.652 175.800 -0.012 0.000 1.109 56 F CA -0.159 57.837 58.000 -0.007 0.000 1.232 56 F CB 0.946 39.949 39.000 0.006 0.000 1.157 56 F HN 0.574 nan 8.300 nan 0.000 0.564 57 A N 3.839 126.382 122.820 -0.461 0.000 2.347 57 A HA 0.435 4.757 4.320 0.004 0.000 0.287 57 A C 0.249 177.702 177.584 -0.218 0.000 1.199 57 A CA 0.094 51.956 52.037 -0.292 0.000 0.851 57 A CB -0.502 18.315 19.000 -0.306 0.000 1.118 57 A HN 1.150 nan 8.150 nan 0.000 0.525 58 S N 1.960 117.665 115.700 0.008 0.000 3.766 58 S HA -0.100 4.372 4.470 0.004 0.000 0.416 58 S C -1.993 172.785 174.600 0.296 0.000 0.902 58 S CA 0.426 58.681 58.200 0.092 0.000 1.283 58 S CB -1.846 61.369 63.200 0.025 0.000 0.891 58 S HN 0.846 nan 8.310 nan 0.000 0.556 59 P HA 0.277 nan 4.420 nan 0.000 0.274 59 P C 0.623 177.912 177.300 -0.018 0.000 1.237 59 P CA -0.324 62.879 63.100 0.172 0.000 0.793 59 P CB 0.649 32.399 31.700 0.082 0.000 0.977 60 D N -0.480 119.812 120.400 -0.181 0.000 2.149 60 D HA 0.005 4.647 4.640 0.004 0.000 0.201 60 D C 0.404 176.541 176.300 -0.272 0.000 0.972 60 D CA 1.441 55.301 54.000 -0.233 0.000 0.835 60 D CB 0.311 40.906 40.800 -0.341 0.000 0.966 60 D HN 0.113 nan 8.370 nan 0.000 0.476 61 V N 0.241 119.924 119.914 -0.385 0.000 2.888 61 V HA 0.269 4.391 4.120 0.004 0.000 0.309 61 V C -0.319 175.720 176.094 -0.092 0.000 1.114 61 V CA -0.702 61.449 62.300 -0.248 0.000 0.940 61 V CB 2.439 34.061 31.823 -0.336 0.000 1.021 61 V HN -0.161 nan 8.190 nan 0.000 0.426 62 T N 3.123 117.682 114.554 0.008 0.000 2.807 62 T HA 0.647 4.999 4.350 0.004 0.000 0.279 62 T C -0.647 174.108 174.700 0.092 0.000 0.993 62 T CA -0.422 61.715 62.100 0.061 0.000 0.970 62 T CB 1.672 70.569 68.868 0.049 0.000 0.950 62 T HN 0.381 nan 8.240 nan 0.000 0.441 63 V N 3.769 123.754 119.914 0.120 0.000 2.409 63 V HA 0.531 4.654 4.120 0.004 0.000 0.291 63 V C -0.021 176.123 176.094 0.084 0.000 1.020 63 V CA -0.635 61.731 62.300 0.109 0.000 0.848 63 V CB 1.813 33.715 31.823 0.131 0.000 0.990 63 V HN 0.987 nan 8.190 nan 0.000 0.430 64 T N 4.479 119.071 114.554 0.064 0.000 2.812 64 T HA 0.703 5.055 4.350 0.004 0.000 0.282 64 T C -0.869 173.857 174.700 0.044 0.000 0.990 64 T CA -0.445 61.689 62.100 0.056 0.000 0.960 64 T CB 1.728 70.625 68.868 0.048 0.000 0.948 64 T HN 0.521 nan 8.240 nan 0.000 0.438 65 V N 2.216 122.155 119.914 0.042 0.000 3.048 65 V HA 0.826 4.948 4.120 0.004 0.000 0.303 65 V C 0.006 176.117 176.094 0.028 0.000 1.214 65 V CA -0.474 61.843 62.300 0.030 0.000 0.984 65 V CB 2.147 33.983 31.823 0.023 0.000 1.054 65 V HN 1.013 nan 8.190 nan 0.000 0.430 66 G N 2.861 111.674 108.800 0.020 0.000 2.503 66 G HA2 0.405 4.368 3.960 0.004 0.000 0.257 66 G HA3 0.405 4.368 3.960 0.004 0.000 0.257 66 G C 0.506 175.415 174.900 0.014 0.000 1.214 66 G CA 0.138 45.249 45.100 0.019 0.000 0.839 66 G HN 0.991 nan 8.290 nan 0.000 0.559 67 L N 0.787 122.019 121.223 0.016 0.000 2.012 67 L HA -0.125 4.218 4.340 0.004 0.000 0.210 67 L C 2.901 179.771 176.870 -0.000 0.000 1.073 67 L CA 2.833 57.678 54.840 0.009 0.000 0.748 67 L CB -0.721 41.346 42.059 0.014 0.000 0.891 67 L HN 0.875 nan 8.230 nan 0.000 0.431 68 E N -1.804 118.397 120.200 0.001 0.000 2.110 68 E HA -0.232 4.120 4.350 0.004 0.000 0.193 68 E C 1.599 178.195 176.600 -0.007 0.000 0.988 68 E CA 1.414 57.812 56.400 -0.004 0.000 0.804 68 E CB -0.602 29.097 29.700 -0.001 0.000 0.745 68 E HN 0.480 nan 8.360 nan 0.000 0.458 69 D N 0.554 120.951 120.400 -0.004 0.000 2.117 69 D HA -0.132 4.511 4.640 0.004 0.000 0.198 69 D C 1.913 178.206 176.300 -0.012 0.000 0.982 69 D CA 1.235 55.231 54.000 -0.006 0.000 0.828 69 D CB -0.218 40.582 40.800 -0.001 0.000 0.967 69 D HN 0.192 nan 8.370 nan 0.000 0.464 70 M N 0.419 120.011 119.600 -0.012 0.000 2.117 70 M HA -0.050 4.432 4.480 0.004 0.000 0.262 70 M C 1.957 178.236 176.300 -0.035 0.000 1.065 70 M CA 1.047 56.333 55.300 -0.024 0.000 1.114 70 M CB -0.407 32.180 32.600 -0.021 0.000 1.361 70 M HN -0.059 nan 8.290 nan 0.000 0.408 71 L N -0.562 120.643 121.223 -0.030 0.000 2.012 71 L HA -0.220 4.123 4.340 0.004 0.000 0.210 71 L C 2.423 179.274 176.870 -0.031 0.000 1.073 71 L CA 1.466 56.286 54.840 -0.034 0.000 0.748 71 L CB -0.840 41.204 42.059 -0.026 0.000 0.891 71 L HN 0.437 nan 8.230 nan 0.000 0.431 72 A N -0.282 122.523 122.820 -0.024 0.000 1.930 72 A HA -0.145 4.178 4.320 0.004 0.000 0.217 72 A C 2.157 179.725 177.584 -0.027 0.000 1.175 72 A CA 1.251 53.274 52.037 -0.023 0.000 0.627 72 A CB -0.572 18.418 19.000 -0.017 0.000 0.815 72 A HN 0.382 nan 8.150 nan 0.000 0.443 73 I N -0.655 119.897 120.570 -0.029 0.000 2.179 73 I HA -0.220 3.953 4.170 0.004 0.000 0.242 73 I C 2.836 178.928 176.117 -0.043 0.000 1.088 73 I CA 1.541 62.820 61.300 -0.035 0.000 1.357 73 I CB -0.267 37.711 38.000 -0.036 0.000 1.051 73 I HN 0.426 nan 8.210 nan 0.000 0.409 74 S N 0.654 116.324 115.700 -0.049 0.000 2.400 74 S HA -0.133 4.340 4.470 0.004 0.000 0.232 74 S C 1.829 176.399 174.600 -0.049 0.000 1.025 74 S CA 1.686 59.852 58.200 -0.057 0.000 0.993 74 S CB -0.431 62.730 63.200 -0.065 0.000 0.808 74 S HN 0.556 nan 8.310 nan 0.000 0.478 75 G N -0.149 108.627 108.800 -0.040 0.000 3.233 75 G HA2 0.254 4.217 3.960 0.004 0.000 0.234 75 G HA3 0.254 4.217 3.960 0.004 0.000 0.234 75 G C -0.021 174.861 174.900 -0.030 0.000 1.137 75 G CA -0.268 44.811 45.100 -0.034 0.000 0.763 75 G HN 0.344 nan 8.290 nan 0.000 0.549 76 K N -0.308 120.074 120.400 -0.031 0.000 3.192 76 K HA -0.142 4.181 4.320 0.004 0.000 0.278 76 K C 0.810 177.397 176.600 -0.022 0.000 1.164 76 K CA 1.075 57.346 56.287 -0.027 0.000 0.816 76 K CB -2.741 29.744 32.500 -0.026 0.000 1.256 76 K HN 0.356 nan 8.250 nan 0.000 0.497 77 T N -0.511 114.031 114.554 -0.021 0.000 3.001 77 T HA 0.233 4.586 4.350 0.004 0.000 0.251 77 T C 0.021 174.712 174.700 -0.016 0.000 1.040 77 T CA 0.104 62.194 62.100 -0.017 0.000 0.985 77 T CB 0.190 69.048 68.868 -0.016 0.000 1.011 77 T HN 0.230 nan 8.240 nan 0.000 0.509 78 L N 2.262 123.475 121.223 -0.018 0.000 2.470 78 L HA 0.529 4.872 4.340 0.004 0.000 0.268 78 L C -0.070 176.789 176.870 -0.019 0.000 0.964 78 L CA -0.493 54.337 54.840 -0.016 0.000 0.839 78 L CB 1.751 43.801 42.059 -0.015 0.000 1.276 78 L HN 0.044 nan 8.230 nan 0.000 0.403 79 T N 1.245 115.789 114.554 -0.016 0.000 2.910 79 T HA 0.286 4.638 4.350 0.004 0.000 0.293 79 T C 1.279 175.969 174.700 -0.017 0.000 1.015 79 T CA -0.327 61.762 62.100 -0.019 0.000 1.094 79 T CB 1.304 70.162 68.868 -0.016 0.000 0.968 79 T HN 0.406 nan 8.240 nan 0.000 0.521 80 V N 3.303 123.204 119.914 -0.022 0.000 2.828 80 V HA -0.042 4.080 4.120 0.004 0.000 0.260 80 V C 2.532 178.620 176.094 -0.010 0.000 1.101 80 V CA 2.317 64.606 62.300 -0.019 0.000 1.123 80 V CB -1.265 30.541 31.823 -0.028 0.000 0.704 80 V HN 1.115 nan 8.190 nan 0.000 0.493 81 G N -1.179 107.615 108.800 -0.010 0.000 2.411 81 G HA2 -0.186 3.777 3.960 0.004 0.000 0.213 81 G HA3 -0.186 3.777 3.960 0.004 0.000 0.213 81 G C 1.402 176.300 174.900 -0.003 0.000 1.166 81 G CA 0.653 45.750 45.100 -0.005 0.000 0.802 81 G HN 0.463 nan 8.290 nan 0.000 0.533 82 D N 1.227 121.624 120.400 -0.005 0.000 2.123 82 D HA -0.080 4.563 4.640 0.004 0.000 0.196 82 D C 2.774 179.073 176.300 -0.002 0.000 0.992 82 D CA 1.211 55.208 54.000 -0.004 0.000 0.833 82 D CB -0.136 40.660 40.800 -0.006 0.000 0.954 82 D HN 0.210 nan 8.370 nan 0.000 0.455 83 A N 0.737 123.555 122.820 -0.004 0.000 1.883 83 A HA -0.145 4.177 4.320 0.004 0.000 0.217 83 A C 2.599 180.185 177.584 0.003 0.000 1.186 83 A CA 1.083 53.119 52.037 -0.001 0.000 0.624 83 A CB -0.864 18.134 19.000 -0.004 0.000 0.822 83 A HN 0.326 nan 8.150 nan 0.000 0.444 84 L N -0.718 120.508 121.223 0.004 0.000 2.056 84 L HA -0.175 4.167 4.340 0.004 0.000 0.207 84 L C 2.657 179.531 176.870 0.007 0.000 1.078 84 L CA 1.826 56.671 54.840 0.008 0.000 0.749 84 L CB -0.355 41.709 42.059 0.010 0.000 0.901 84 L HN 0.476 nan 8.230 nan 0.000 0.433 85 K N 0.220 120.623 120.400 0.004 0.000 2.097 85 K HA -0.228 4.095 4.320 0.004 0.000 0.206 85 K C 1.870 178.472 176.600 0.004 0.000 1.049 85 K CA 1.481 57.770 56.287 0.004 0.000 0.933 85 K CB 0.033 32.534 32.500 0.002 0.000 0.717 85 K HN 0.346 nan 8.250 nan 0.000 0.442 86 Q N -0.833 118.969 119.800 0.004 0.000 2.444 86 Q HA 0.059 4.402 4.340 0.004 0.000 0.206 86 Q C 0.477 176.480 176.000 0.005 0.000 0.948 86 Q CA 0.435 56.240 55.803 0.004 0.000 0.946 86 Q CB 0.485 29.224 28.738 0.002 0.000 1.027 86 Q HN 0.628 nan 8.270 nan 0.000 0.513 87 G N 1.276 110.080 108.800 0.007 0.000 2.179 87 G HA2 -0.342 3.621 3.960 0.004 0.000 0.257 87 G HA3 -0.342 3.621 3.960 0.004 0.000 0.257 87 G C 0.619 175.525 174.900 0.010 0.000 1.010 87 G CA 0.724 45.829 45.100 0.009 0.000 0.736 87 G HN 0.347 nan 8.290 nan 0.000 0.513 88 K N -0.919 119.487 120.400 0.009 0.000 2.400 88 K HA 0.335 4.658 4.320 0.004 0.000 0.194 88 K C 0.823 177.431 176.600 0.013 0.000 1.033 88 K CA 0.426 56.718 56.287 0.009 0.000 1.021 88 K CB 0.434 32.938 32.500 0.006 0.000 0.808 88 K HN 0.517 nan 8.250 nan 0.000 0.505 89 I N 1.183 121.763 120.570 0.015 0.000 2.418 89 I HA 0.136 4.309 4.170 0.004 0.000 0.287 89 I C -0.484 175.649 176.117 0.026 0.000 1.008 89 I CA -0.702 60.611 61.300 0.022 0.000 1.104 89 I CB 1.906 39.919 38.000 0.022 0.000 1.264 89 I HN -0.018 nan 8.210 nan 0.000 0.438 90 E N 7.302 127.520 120.200 0.030 0.000 2.227 90 E HA 0.560 4.912 4.350 0.004 0.000 0.282 90 E C -1.457 175.167 176.600 0.040 0.000 1.015 90 E CA -0.475 55.944 56.400 0.031 0.000 0.823 90 E CB 1.193 30.911 29.700 0.030 0.000 1.081 90 E HN 0.512 nan 8.360 nan 0.000 0.396 91 L N 2.726 123.972 121.223 0.038 0.000 2.341 91 L HA 0.530 4.872 4.340 0.004 0.000 0.267 91 L C -0.360 176.530 176.870 0.034 0.000 1.009 91 L CA -0.748 54.120 54.840 0.046 0.000 0.819 91 L CB 2.106 44.194 42.059 0.049 0.000 1.323 91 L HN 0.624 nan 8.230 nan 0.000 0.425 92 S N -0.023 115.696 115.700 0.031 0.000 2.588 92 S HA 0.973 5.445 4.470 0.004 0.000 0.275 92 S C -0.296 174.306 174.600 0.003 0.000 1.130 92 S CA -0.030 58.181 58.200 0.017 0.000 0.855 92 S CB 2.367 65.577 63.200 0.017 0.000 1.116 92 S HN 1.273 nan 8.310 nan 0.000 0.472 93 G N 1.295 110.091 108.800 -0.006 0.000 2.443 93 G HA2 0.012 3.975 3.960 0.004 0.000 0.209 93 G HA3 0.012 3.975 3.960 0.004 0.000 0.209 93 G C -1.307 173.575 174.900 -0.029 0.000 1.176 93 G CA 0.010 45.093 45.100 -0.028 0.000 1.074 93 G HN 1.071 nan 8.290 nan 0.000 0.577 94 D N 1.674 122.040 120.400 -0.056 0.000 2.347 94 D HA 0.647 5.290 4.640 0.004 0.000 0.235 94 D C 1.363 177.655 176.300 -0.015 0.000 1.149 94 D CA 0.770 54.744 54.000 -0.043 0.000 0.850 94 D CB 0.940 41.695 40.800 -0.074 0.000 1.061 94 D HN 0.936 nan 8.370 nan 0.000 0.487 95 A N 3.910 126.732 122.820 0.002 0.000 1.969 95 A HA -0.185 4.137 4.320 0.004 0.000 0.218 95 A C 1.793 179.394 177.584 0.029 0.000 1.169 95 A CA 1.588 53.637 52.037 0.020 0.000 0.635 95 A CB -0.314 18.695 19.000 0.016 0.000 0.810 95 A HN 0.652 nan 8.150 nan 0.000 0.445 96 D N -0.030 120.382 120.400 0.019 0.000 2.097 96 D HA -0.145 4.498 4.640 0.004 0.000 0.195 96 D C 1.782 178.111 176.300 0.049 0.000 0.989 96 D CA 1.417 55.433 54.000 0.026 0.000 0.827 96 D CB -0.243 40.566 40.800 0.015 0.000 0.966 96 D HN 0.395 nan 8.370 nan 0.000 0.456 97 L N -0.044 121.207 121.223 0.046 0.000 2.083 97 L HA -0.082 4.261 4.340 0.004 0.000 0.209 97 L C 2.589 179.597 176.870 0.229 0.000 1.083 97 L CA 1.033 55.939 54.840 0.111 0.000 0.752 97 L CB -0.457 41.598 42.059 -0.007 0.000 0.899 97 L HN 0.102 nan 8.230 nan 0.000 0.433 98 A N -0.039 122.884 122.820 0.171 0.000 1.908 98 A HA -0.210 4.113 4.320 0.004 0.000 0.218 98 A C 2.492 180.147 177.584 0.118 0.000 1.181 98 A CA 1.853 54.009 52.037 0.198 0.000 0.627 98 A CB -0.685 18.390 19.000 0.126 0.000 0.818 98 A HN 0.416 nan 8.150 nan 0.000 0.445 99 A N -0.392 122.476 122.820 0.080 0.000 1.929 99 A HA -0.094 4.229 4.320 0.004 0.000 0.216 99 A C 2.084 179.694 177.584 0.043 0.000 1.176 99 A CA 1.688 53.754 52.037 0.048 0.000 0.628 99 A CB -0.363 18.658 19.000 0.035 0.000 0.816 99 A HN 0.544 nan 8.150 nan 0.000 0.444 100 K N -0.774 119.663 120.400 0.061 0.000 2.057 100 K HA -0.107 4.216 4.320 0.004 0.000 0.207 100 K C 1.890 178.507 176.600 0.028 0.000 1.049 100 K CA 1.344 57.661 56.287 0.050 0.000 0.931 100 K CB -0.358 32.184 32.500 0.070 0.000 0.714 100 K HN 0.366 nan 8.250 nan 0.000 0.440 101 L N 1.256 122.503 121.223 0.040 0.000 2.017 101 L HA -0.134 4.209 4.340 0.004 0.000 0.208 101 L C 2.199 179.029 176.870 -0.067 0.000 1.073 101 L CA 1.896 56.691 54.840 -0.075 0.000 0.745 101 L CB -0.842 41.094 42.059 -0.205 0.000 0.894 101 L HN 0.159 nan 8.230 nan 0.000 0.432 102 A N -0.899 121.906 122.820 -0.025 0.000 1.986 102 A HA -0.297 4.026 4.320 0.004 0.000 0.220 102 A C 2.326 179.896 177.584 -0.022 0.000 1.171 102 A CA 1.960 53.984 52.037 -0.022 0.000 0.640 102 A CB -0.709 18.290 19.000 -0.002 0.000 0.811 102 A HN 0.686 nan 8.150 nan 0.000 0.451 103 E N -0.563 119.628 120.200 -0.014 0.000 2.112 103 E HA -0.068 4.285 4.350 0.004 0.000 0.190 103 E C 1.474 178.061 176.600 -0.022 0.000 0.979 103 E CA 1.315 57.708 56.400 -0.013 0.000 0.814 103 E CB 0.016 29.713 29.700 -0.003 0.000 0.762 103 E HN 0.322 nan 8.360 nan 0.000 0.460 104 V N 1.192 121.087 119.914 -0.031 0.000 3.174 104 V HA 0.101 4.223 4.120 0.004 0.000 0.254 104 V C 1.682 177.746 176.094 -0.050 0.000 1.120 104 V CA 0.199 62.477 62.300 -0.036 0.000 1.114 104 V CB -0.024 31.778 31.823 -0.035 0.000 0.756 104 V HN 0.282 nan 8.190 nan 0.000 0.467 105 I N 0.000 120.531 120.570 -0.065 0.000 2.984 105 I HA 0.000 4.173 4.170 0.004 0.000 0.288 105 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 105 I CB 0.000 37.943 38.000 -0.095 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494