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 3oas_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.328 177.300 0.046 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 K N 2.086 122.519 120.400 0.054 0.000 2.316 2 K HA 0.447 4.767 4.320 -0.000 0.000 0.289 2 K C 0.451 177.117 176.600 0.110 0.000 1.070 2 K CA -0.668 55.684 56.287 0.108 0.000 0.928 2 K CB 1.238 33.809 32.500 0.119 0.000 1.039 2 K HN 0.214 nan 8.250 nan 0.000 0.480 3 I N 2.123 122.804 120.570 0.184 0.000 3.281 3 I HA -0.290 3.880 4.170 -0.000 0.000 0.346 3 I C 0.487 176.659 176.117 0.092 0.000 1.154 3 I CA 1.032 62.437 61.300 0.174 0.000 1.507 3 I CB -0.033 38.129 38.000 0.269 0.000 1.263 3 I HN 0.668 nan 8.210 nan 0.000 0.515 4 K N 3.549 123.980 120.400 0.052 0.000 2.156 4 K HA 0.420 4.740 4.320 -0.000 0.000 0.254 4 K C -0.605 176.016 176.600 0.034 0.000 0.950 4 K CA -0.530 55.759 56.287 0.005 0.000 0.849 4 K CB 1.673 34.169 32.500 -0.007 0.000 1.100 4 K HN 0.490 nan 8.250 nan 0.000 0.434 5 T N 1.554 116.117 114.554 0.014 0.000 2.837 5 T HA 0.138 4.488 4.350 -0.000 0.000 0.285 5 T C -0.244 174.468 174.700 0.020 0.000 0.984 5 T CA -0.641 61.482 62.100 0.038 0.000 1.049 5 T CB 1.076 69.971 68.868 0.044 0.000 0.947 5 T HN 0.220 nan 8.240 nan 0.000 0.472 6 V N 5.439 125.367 119.914 0.024 0.000 2.427 6 V HA -0.029 4.091 4.120 -0.000 0.000 0.240 6 V C 1.935 178.039 176.094 0.018 0.000 1.128 6 V CA 0.248 62.559 62.300 0.019 0.000 1.262 6 V CB -0.842 30.996 31.823 0.025 0.000 1.277 6 V HN 0.652 nan 8.190 nan 0.000 0.482 7 R N 3.924 124.428 120.500 0.006 0.000 2.133 7 R HA -0.160 4.180 4.340 -0.000 0.000 0.247 7 R C 2.174 178.472 176.300 -0.004 0.000 1.151 7 R CA 1.899 57.999 56.100 -0.001 0.000 0.971 7 R CB -0.961 29.335 30.300 -0.008 0.000 0.866 7 R HN 0.696 nan 8.270 nan 0.000 0.447 8 G N -0.751 108.047 108.800 -0.003 0.000 2.480 8 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 8 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 8 G C 1.509 176.394 174.900 -0.024 0.000 1.200 8 G CA 1.077 46.168 45.100 -0.016 0.000 0.782 8 G HN 0.484 nan 8.290 nan 0.000 0.554 9 A N 0.873 123.712 122.820 0.031 0.000 2.019 9 A HA 0.349 4.669 4.320 -0.000 0.000 0.219 9 A C 2.655 180.303 177.584 0.107 0.000 1.164 9 A CA 1.968 54.079 52.037 0.123 0.000 0.644 9 A CB -0.552 18.610 19.000 0.270 0.000 0.805 9 A HN 0.873 nan 8.150 nan 0.000 0.449 10 A N -0.641 122.210 122.820 0.051 0.000 2.209 10 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 10 A C 1.758 179.342 177.584 -0.001 0.000 1.158 10 A CA 1.255 53.315 52.037 0.039 0.000 0.742 10 A CB -0.256 18.762 19.000 0.030 0.000 0.790 10 A HN 0.518 nan 8.150 nan 0.000 0.472 11 K N -0.613 119.756 120.400 -0.052 0.000 2.358 11 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 11 K C 0.613 177.129 176.600 -0.142 0.000 1.025 11 K CA -0.005 56.238 56.287 -0.072 0.000 1.104 11 K CB 0.467 32.933 32.500 -0.058 0.000 0.855 11 K HN 0.416 nan 8.250 nan 0.000 0.531 12 R N -0.121 120.210 120.500 -0.283 0.000 2.549 12 R HA 0.219 4.559 4.340 -0.000 0.000 0.399 12 R C -0.697 175.248 176.300 -0.591 0.000 0.964 12 R CA -0.200 55.635 56.100 -0.442 0.000 1.173 12 R CB 0.041 29.991 30.300 -0.585 0.000 1.535 12 R HN -0.103 nan 8.270 nan 0.000 0.551 13 F N 1.489 121.437 119.950 -0.002 0.000 2.529 13 F HA 0.542 5.069 4.527 -0.000 0.000 0.320 13 F C 0.154 175.984 175.800 0.050 0.000 1.118 13 F CA -1.244 56.752 58.000 -0.007 0.000 0.915 13 F CB 2.191 41.047 39.000 -0.240 0.000 1.161 13 F HN -0.282 nan 8.300 nan 0.000 0.445 14 K N 4.204 124.834 120.400 0.383 0.000 2.565 14 K HA 0.303 4.623 4.320 -0.000 0.000 0.249 14 K C -0.813 176.028 176.600 0.401 0.000 0.958 14 K CA -0.512 55.960 56.287 0.308 0.000 0.806 14 K CB 2.251 34.861 32.500 0.184 0.000 1.194 14 K HN 0.813 nan 8.250 nan 0.000 0.434 15 K N 1.068 121.716 120.400 0.413 0.000 2.136 15 K HA 0.210 4.530 4.320 -0.000 0.000 0.237 15 K C 0.481 177.122 176.600 0.068 0.000 1.048 15 K CA 0.408 56.829 56.287 0.223 0.000 0.880 15 K CB 0.595 33.193 32.500 0.164 0.000 1.105 15 K HN 0.850 nan 8.250 nan 0.000 0.507 16 T N -3.415 111.114 114.554 -0.042 0.000 2.574 16 T HA 0.320 4.670 4.350 -0.000 0.000 0.224 16 T C 0.721 175.394 174.700 -0.044 0.000 0.792 16 T CA -0.318 61.766 62.100 -0.027 0.000 1.317 16 T CB 0.544 69.395 68.868 -0.028 0.000 1.590 16 T HN 0.443 nan 8.240 nan 0.000 0.456 17 G N 0.576 109.350 108.800 -0.043 0.000 3.678 17 G HA2 0.525 4.485 3.960 -0.000 0.000 0.287 17 G HA3 0.525 4.485 3.960 -0.000 0.000 0.287 17 G C -0.183 174.682 174.900 -0.058 0.000 1.280 17 G CA -0.097 44.979 45.100 -0.040 0.000 1.118 17 G HN 0.740 nan 8.290 nan 0.000 0.563 18 K N -2.241 118.102 120.400 -0.095 0.000 2.999 18 K HA 0.389 4.709 4.320 -0.000 0.000 0.295 18 K C 1.251 177.725 176.600 -0.210 0.000 1.082 18 K CA 0.108 56.325 56.287 -0.117 0.000 0.816 18 K CB -0.309 32.137 32.500 -0.091 0.000 1.492 18 K HN 0.090 nan 8.250 nan 0.000 0.362 19 G N 0.571 109.238 108.800 -0.222 0.000 2.562 19 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.223 19 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.223 19 G C 0.741 175.251 174.900 -0.650 0.000 1.102 19 G CA 0.908 45.792 45.100 -0.360 0.000 0.742 19 G HN 0.804 nan 8.290 nan 0.000 0.587 20 G N -1.250 107.312 108.800 -0.396 0.000 2.707 20 G HA2 0.217 4.177 3.960 -0.000 0.000 0.231 20 G HA3 0.217 4.177 3.960 -0.000 0.000 0.231 20 G C 0.065 174.676 174.900 -0.481 0.000 1.246 20 G CA -0.324 44.587 45.100 -0.315 0.000 0.852 20 G HN 0.226 nan 8.290 nan 0.000 0.584 21 F N -0.505 119.493 119.950 0.079 0.000 2.798 21 F HA 0.323 4.850 4.527 0.000 0.000 0.328 21 F C 1.091 177.015 175.800 0.207 0.000 1.098 21 F CA -0.577 57.503 58.000 0.132 0.000 1.172 21 F CB 0.538 39.596 39.000 0.096 0.000 1.072 21 F HN 0.387 nan 8.300 nan 0.000 0.555 22 K N 2.336 122.910 120.400 0.290 0.000 5.387 22 K HA -0.251 4.069 4.320 -0.000 0.000 0.360 22 K C -0.091 176.634 176.600 0.208 0.000 0.847 22 K CA 0.494 56.878 56.287 0.162 0.000 1.065 22 K CB -0.794 31.764 32.500 0.095 0.000 1.922 22 K HN 0.662 nan 8.250 nan 0.000 0.376 23 H N 0.001 119.219 119.070 0.246 0.000 3.188 23 H HA 0.520 5.076 4.556 -0.000 0.000 0.204 23 H C 0.592 175.990 175.328 0.117 0.000 1.565 23 H CA -0.681 55.477 56.048 0.184 0.000 1.695 23 H CB 0.500 30.409 29.762 0.245 0.000 1.392 23 H HN 0.141 nan 8.280 nan 0.000 0.965 24 K N -0.976 119.582 120.400 0.262 0.000 2.512 24 K HA 0.323 4.643 4.320 -0.000 0.000 0.272 24 K C -0.780 176.033 176.600 0.354 0.000 1.033 24 K CA -0.728 55.683 56.287 0.207 0.000 1.096 24 K CB 0.832 33.399 32.500 0.111 0.000 1.498 24 K HN 0.712 nan 8.250 nan 0.000 0.629 25 H N -0.198 118.943 119.070 0.118 0.000 2.924 25 H HA 0.303 4.859 4.556 -0.000 0.000 0.333 25 H C -0.700 174.677 175.328 0.082 0.000 0.979 25 H CA -0.546 55.576 56.048 0.124 0.000 1.326 25 H CB 1.793 31.605 29.762 0.082 0.000 1.600 25 H HN 0.705 nan 8.280 nan 0.000 0.520 26 A N 2.738 125.617 122.820 0.099 0.000 2.387 26 A HA 0.024 4.344 4.320 -0.000 0.000 0.251 26 A C 0.978 178.623 177.584 0.101 0.000 1.113 26 A CA 0.222 52.304 52.037 0.074 0.000 0.794 26 A CB 0.020 19.039 19.000 0.033 0.000 1.069 26 A HN 1.067 nan 8.150 nan 0.000 0.506 27 N N -1.767 116.985 118.700 0.086 0.000 2.780 27 N HA -0.132 4.608 4.740 -0.000 0.000 0.247 27 N C -0.955 174.610 175.510 0.091 0.000 1.076 27 N CA 0.836 53.939 53.050 0.089 0.000 0.688 27 N CB -0.755 37.782 38.487 0.083 0.000 0.957 27 N HN 0.677 nan 8.380 nan 0.000 0.551 28 L N 0.994 122.266 121.223 0.082 0.000 2.491 28 L HA 0.248 4.588 4.340 -0.000 0.000 0.260 28 L C 0.336 177.221 176.870 0.026 0.000 1.200 28 L CA -0.166 54.709 54.840 0.059 0.000 0.882 28 L CB 0.363 42.460 42.059 0.064 0.000 1.058 28 L HN 0.456 nan 8.230 nan 0.000 0.487 29 R N -1.330 119.177 120.500 0.012 0.000 2.374 29 R HA 0.104 4.444 4.340 -0.000 0.000 0.064 29 R C -0.404 175.798 176.300 -0.163 0.000 0.519 29 R CA -0.220 55.833 56.100 -0.078 0.000 0.886 29 R CB -0.310 29.913 30.300 -0.127 0.000 0.970 29 R HN 0.506 nan 8.270 nan 0.000 0.542 30 H N 0.697 119.773 119.070 0.011 0.000 4.577 30 H HA 0.532 5.088 4.556 -0.000 0.000 0.128 30 H C -0.021 175.312 175.328 0.009 0.000 1.298 30 H CA 0.118 56.171 56.048 0.008 0.000 1.079 30 H CB 0.552 30.319 29.762 0.008 0.000 1.566 30 H HN -0.101 nan 8.280 nan 0.000 0.316 31 I N 2.537 123.227 120.570 0.200 0.000 2.416 31 I HA 0.056 4.226 4.170 -0.000 0.000 0.288 31 I C -0.114 176.047 176.117 0.074 0.000 1.051 31 I CA 0.580 61.937 61.300 0.096 0.000 1.375 31 I CB 1.075 39.111 38.000 0.060 0.000 1.407 31 I HN 0.384 nan 8.210 nan 0.000 0.516 32 L N 3.607 124.860 121.223 0.051 0.000 3.467 32 L HA 0.023 4.363 4.340 -0.000 0.000 0.315 32 L C 1.884 178.772 176.870 0.029 0.000 1.184 32 L CA 0.143 55.007 54.840 0.040 0.000 1.124 32 L CB 0.311 42.390 42.059 0.033 0.000 1.585 32 L HN 0.703 nan 8.230 nan 0.000 0.617 33 T N 1.530 116.101 114.554 0.027 0.000 2.635 33 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 33 T C 1.770 176.482 174.700 0.020 0.000 1.040 33 T CA 2.595 64.707 62.100 0.021 0.000 1.156 33 T CB 0.043 68.922 68.868 0.019 0.000 0.863 33 T HN 0.498 nan 8.240 nan 0.000 0.430 34 K N 0.542 120.955 120.400 0.021 0.000 2.288 34 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 34 K C 0.779 177.391 176.600 0.021 0.000 1.048 34 K CA 0.523 56.821 56.287 0.019 0.000 0.956 34 K CB 0.009 32.519 32.500 0.017 0.000 0.746 34 K HN 0.207 nan 8.250 nan 0.000 0.461 35 K N 1.889 122.305 120.400 0.026 0.000 2.412 35 K HA 0.179 4.499 4.320 -0.000 0.000 0.281 35 K C 0.061 176.677 176.600 0.027 0.000 1.027 35 K CA 0.033 56.338 56.287 0.029 0.000 0.989 35 K CB 0.998 33.519 32.500 0.035 0.000 0.935 35 K HN 0.241 nan 8.250 nan 0.000 0.475 36 A N 2.111 124.948 122.820 0.028 0.000 2.425 36 A HA 0.039 4.359 4.320 -0.000 0.000 0.242 36 A C 1.548 179.151 177.584 0.032 0.000 1.077 36 A CA 0.121 52.175 52.037 0.028 0.000 0.781 36 A CB 0.091 19.109 19.000 0.030 0.000 1.020 36 A HN 0.845 nan 8.150 nan 0.000 0.494 37 T N -0.582 113.988 114.554 0.027 0.000 2.867 37 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 37 T C 1.663 176.384 174.700 0.035 0.000 1.057 37 T CA 1.519 63.632 62.100 0.023 0.000 1.136 37 T CB -0.218 68.659 68.868 0.014 0.000 0.874 37 T HN 0.726 nan 8.240 nan 0.000 0.466 38 K N 1.432 121.865 120.400 0.054 0.000 1.973 38 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 38 K C 2.681 179.374 176.600 0.156 0.000 1.047 38 K CA 1.183 57.533 56.287 0.105 0.000 0.937 38 K CB -0.335 32.223 32.500 0.097 0.000 0.721 38 K HN 0.284 nan 8.250 nan 0.000 0.440 39 R N 0.715 121.276 120.500 0.101 0.000 2.226 39 R HA -0.150 4.190 4.340 -0.000 0.000 0.246 39 R C 1.502 177.857 176.300 0.091 0.000 1.161 39 R CA 1.813 57.965 56.100 0.087 0.000 0.997 39 R CB 0.097 30.428 30.300 0.051 0.000 0.870 39 R HN 0.246 nan 8.270 nan 0.000 0.465 40 K N -1.067 119.374 120.400 0.069 0.000 2.335 40 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 40 K C 1.914 178.520 176.600 0.011 0.000 1.058 40 K CA -0.163 56.148 56.287 0.040 0.000 0.988 40 K CB 0.145 32.661 32.500 0.027 0.000 0.880 40 K HN -0.033 nan 8.250 nan 0.000 0.513 41 R N 0.967 121.467 120.500 0.000 0.000 2.235 41 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 41 R C 0.590 176.800 176.300 -0.151 0.000 1.059 41 R CA 1.310 57.364 56.100 -0.077 0.000 0.997 41 R CB -0.012 30.228 30.300 -0.099 0.000 0.884 41 R HN 0.338 nan 8.270 nan 0.000 0.462 42 H N -1.294 117.745 119.070 -0.051 0.000 2.553 42 H HA 0.100 4.656 4.556 -0.000 0.000 0.265 42 H C 0.641 175.879 175.328 -0.150 0.000 0.964 42 H CA 0.206 56.211 56.048 -0.071 0.000 1.156 42 H CB 0.676 30.416 29.762 -0.035 0.000 1.411 42 H HN 0.001 nan 8.280 nan 0.000 0.558 43 L N -0.419 120.770 121.223 -0.058 0.000 2.640 43 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 43 L C 1.887 178.613 176.870 -0.240 0.000 1.123 43 L CA 0.697 55.407 54.840 -0.217 0.000 0.900 43 L CB -0.023 42.023 42.059 -0.022 0.000 1.146 43 L HN 0.105 nan 8.230 nan 0.000 0.484 44 R N 0.405 120.816 120.500 -0.149 0.000 2.057 44 R HA 0.043 4.383 4.340 -0.000 0.000 0.229 44 R C -1.175 175.049 176.300 -0.128 0.000 1.136 44 R CA 0.353 56.387 56.100 -0.109 0.000 0.952 44 R CB -1.397 28.857 30.300 -0.077 0.000 0.848 44 R HN 0.273 nan 8.270 nan 0.000 0.430 45 P HA -0.003 nan 4.420 nan 0.000 0.266 45 P C -1.365 175.846 177.300 -0.148 0.000 1.195 45 P CA 0.449 63.480 63.100 -0.114 0.000 0.768 45 P CB 0.571 32.212 31.700 -0.098 0.000 0.838 46 K N 1.024 121.381 120.400 -0.071 0.000 2.323 46 K HA 0.764 5.084 4.320 -0.000 0.000 0.259 46 K C -0.377 176.191 176.600 -0.053 0.000 0.947 46 K CA -0.848 55.420 56.287 -0.033 0.000 0.819 46 K CB 1.804 34.297 32.500 -0.011 0.000 1.109 46 K HN 0.412 nan 8.250 nan 0.000 0.429 47 A N 3.566 126.345 122.820 -0.068 0.000 2.420 47 A HA 0.801 5.121 4.320 -0.000 0.000 0.291 47 A C -0.055 177.390 177.584 -0.231 0.000 1.228 47 A CA -0.967 51.027 52.037 -0.072 0.000 0.933 47 A CB 0.435 19.469 19.000 0.055 0.000 1.428 47 A HN 0.889 nan 8.150 nan 0.000 0.493 48 M N -0.065 119.541 119.600 0.010 0.000 2.753 48 M HA 0.636 5.116 4.480 -0.000 0.000 0.299 48 M C 0.222 176.779 176.300 0.429 0.000 1.219 48 M CA -0.684 54.752 55.300 0.227 0.000 0.900 48 M CB 0.317 33.014 32.600 0.163 0.000 1.628 48 M HN 0.901 nan 8.290 nan 0.000 0.502 49 V N 0.765 120.942 119.914 0.438 0.000 3.376 49 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 49 V C 0.059 176.227 176.094 0.124 0.000 1.100 49 V CA -0.193 62.230 62.300 0.206 0.000 1.126 49 V CB 0.757 32.630 31.823 0.084 0.000 1.085 49 V HN 1.023 nan 8.190 nan 0.000 0.480 50 S N 0.908 116.648 115.700 0.067 0.000 2.667 50 S HA 0.531 5.001 4.470 -0.000 0.000 0.304 50 S C 0.089 174.700 174.600 0.020 0.000 1.135 50 S CA -0.201 58.026 58.200 0.045 0.000 1.125 50 S CB 1.159 64.388 63.200 0.047 0.000 0.996 50 S HN 1.189 nan 8.310 nan 0.000 0.474 51 K N 3.121 123.528 120.400 0.012 0.000 7.912 51 K HA -0.345 3.975 4.320 -0.000 0.000 0.411 51 K C 1.833 178.433 176.600 -0.000 0.000 0.571 51 K CA 2.721 59.009 56.287 0.002 0.000 1.414 51 K CB -1.810 30.691 32.500 0.002 0.000 0.802 51 K HN 0.863 nan 8.250 nan 0.000 1.004 52 G N -0.003 108.797 108.800 -0.001 0.000 2.649 52 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 52 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 52 G C 1.127 176.021 174.900 -0.011 0.000 1.189 52 G CA 1.894 46.991 45.100 -0.005 0.000 0.777 52 G HN 0.655 nan 8.290 nan 0.000 0.602 53 D N 0.056 120.447 120.400 -0.014 0.000 2.149 53 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 53 D C 2.423 178.699 176.300 -0.039 0.000 0.972 53 D CA 0.595 54.576 54.000 -0.031 0.000 0.835 53 D CB -0.476 40.299 40.800 -0.041 0.000 0.966 53 D HN 0.233 nan 8.370 nan 0.000 0.476 54 L N 1.618 122.834 121.223 -0.012 0.000 1.991 54 L HA -0.186 4.154 4.340 -0.000 0.000 0.221 54 L C 2.247 179.123 176.870 0.010 0.000 1.079 54 L CA 2.508 57.358 54.840 0.016 0.000 0.778 54 L CB -1.164 40.905 42.059 0.018 0.000 0.893 54 L HN 0.118 nan 8.230 nan 0.000 0.437 55 G N -1.286 107.513 108.800 -0.001 0.000 2.516 55 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.221 55 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.221 55 G C 1.362 176.252 174.900 -0.016 0.000 1.107 55 G CA 1.109 46.207 45.100 -0.003 0.000 0.747 55 G HN 0.380 nan 8.290 nan 0.000 0.567 56 L N 0.120 121.320 121.223 -0.038 0.000 2.062 56 L HA 0.099 4.439 4.340 -0.000 0.000 0.202 56 L C 3.062 179.877 176.870 -0.092 0.000 1.079 56 L CA 0.732 55.539 54.840 -0.055 0.000 0.755 56 L CB -1.157 40.868 42.059 -0.058 0.000 0.913 56 L HN 0.053 nan 8.230 nan 0.000 0.445 57 V N 0.267 120.073 119.914 -0.179 0.000 2.370 57 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 57 V C 2.430 178.380 176.094 -0.240 0.000 1.068 57 V CA 1.855 63.950 62.300 -0.342 0.000 1.061 57 V CB -0.602 30.761 31.823 -0.767 0.000 0.656 57 V HN 0.375 nan 8.190 nan 0.000 0.455 58 I N 0.356 120.889 120.570 -0.062 0.000 2.423 58 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 58 I C 2.354 178.472 176.117 0.003 0.000 1.151 58 I CA 1.482 62.812 61.300 0.049 0.000 1.421 58 I CB -0.458 37.611 38.000 0.114 0.000 1.079 58 I HN 0.335 nan 8.210 nan 0.000 0.431 59 A N -0.881 121.926 122.820 -0.022 0.000 2.195 59 A HA -0.021 4.299 4.320 -0.000 0.000 0.210 59 A C 2.229 179.803 177.584 -0.016 0.000 1.165 59 A CA 0.246 52.275 52.037 -0.012 0.000 0.806 59 A CB -0.579 18.415 19.000 -0.010 0.000 0.847 59 A HN 0.477 nan 8.150 nan 0.000 0.482 60 C N -0.949 118.322 119.300 -0.048 0.000 2.467 60 C HA 0.197 4.657 4.460 -0.000 0.000 0.279 60 C C 0.692 175.671 174.990 -0.019 0.000 1.347 60 C CA 0.651 59.646 59.018 -0.038 0.000 1.748 60 C CB -1.036 26.664 27.740 -0.067 0.000 1.977 60 C HN 0.638 nan 8.230 nan 0.000 0.501 61 L N -2.977 118.223 121.223 -0.039 0.000 2.551 61 L HA 0.430 4.770 4.340 -0.000 0.000 0.248 61 L C -2.254 174.646 176.870 0.050 0.000 1.509 61 L CA -1.324 53.521 54.840 0.008 0.000 0.842 61 L CB -0.537 41.500 42.059 -0.037 0.000 1.087 61 L HN -0.202 nan 8.230 nan 0.000 0.512 62 P HA -0.146 nan 4.420 nan 0.000 0.215 62 P C 1.160 178.463 177.300 0.005 0.000 1.157 62 P CA 1.638 64.754 63.100 0.026 0.000 0.868 62 P CB 0.106 31.809 31.700 0.005 0.000 0.788 63 Y N 0.091 120.406 120.300 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