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 2i2p_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.587 176.600 -0.021 0.000 0.988 3 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 3 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 4 I N 0.314 120.861 120.570 -0.037 0.000 4.838 4 I HA -0.494 3.676 4.170 -0.000 0.000 0.045 4 I C 1.507 177.621 176.117 -0.005 0.000 0.634 4 I CA 3.249 64.525 61.300 -0.040 0.000 0.405 4 I CB -1.069 36.875 38.000 -0.093 0.000 0.432 4 I HN 0.521 nan 8.210 nan 0.000 0.155 5 R N 0.681 121.190 120.500 0.015 0.000 2.149 5 R HA 0.080 4.420 4.340 -0.000 0.000 0.071 5 R C 0.198 176.544 176.300 0.076 0.000 0.837 5 R CA 1.063 57.190 56.100 0.046 0.000 2.893 5 R CB -0.217 30.120 30.300 0.062 0.000 1.270 5 R HN 1.076 nan 8.270 nan 0.000 0.526 6 T N 0.358 114.978 114.554 0.110 0.000 0.541 6 T HA -0.197 4.152 4.350 -0.000 0.000 0.774 6 T C -0.552 174.248 174.700 0.167 0.000 0.992 6 T CA 0.866 63.066 62.100 0.168 0.000 4.077 6 T CB -0.945 67.987 68.868 0.107 0.000 2.303 6 T HN 0.309 nan 8.240 nan 0.000 0.398 7 L N -1.751 119.566 121.223 0.157 0.000 2.588 7 L HA 0.512 4.852 4.340 -0.000 0.000 0.263 7 L C 0.141 177.050 176.870 0.066 0.000 0.935 7 L CA -0.881 54.018 54.840 0.098 0.000 0.891 7 L CB 1.668 43.777 42.059 0.084 0.000 1.318 7 L HN 0.780 nan 8.230 nan 0.000 0.409 8 Q N 1.748 121.575 119.800 0.046 0.000 2.800 8 Q HA 0.307 4.647 4.340 -0.000 0.000 0.261 8 Q C 1.051 177.062 176.000 0.018 0.000 1.093 8 Q CA 0.225 56.047 55.803 0.031 0.000 0.943 8 Q CB -0.030 28.724 28.738 0.026 0.000 1.591 8 Q HN 0.893 nan 8.270 nan 0.000 0.429 9 G N 1.002 109.809 108.800 0.011 0.000 2.647 9 G HA2 0.099 4.059 3.960 -0.000 0.000 0.271 9 G HA3 0.099 4.059 3.960 -0.000 0.000 0.271 9 G C -0.308 174.583 174.900 -0.014 0.000 1.300 9 G CA -0.559 44.533 45.100 -0.013 0.000 0.997 9 G HN 0.346 nan 8.290 nan 0.000 0.533 10 R N -0.944 119.540 120.500 -0.027 0.000 2.343 10 R HA 0.379 4.719 4.340 -0.000 0.000 0.320 10 R C -0.338 175.940 176.300 -0.036 0.000 0.956 10 R CA -0.569 55.516 56.100 -0.026 0.000 0.836 10 R CB 1.228 31.513 30.300 -0.025 0.000 1.151 10 R HN 0.200 nan 8.270 nan 0.000 0.450 11 V N 6.520 126.416 119.914 -0.030 0.000 1.956 11 V HA -0.027 4.092 4.120 -0.000 0.000 0.248 11 V C 1.720 177.789 176.094 -0.042 0.000 1.615 11 V CA 0.315 62.593 62.300 -0.038 0.000 1.558 11 V CB -0.115 31.691 31.823 -0.028 0.000 1.529 11 V HN 0.779 nan 8.190 nan 0.000 0.505 12 V N 2.451 122.335 119.914 -0.051 0.000 2.380 12 V HA -0.153 3.966 4.120 -0.000 0.000 0.251 12 V C 1.185 177.248 176.094 -0.052 0.000 1.063 12 V CA 2.030 64.301 62.300 -0.049 0.000 1.055 12 V CB 0.401 32.191 31.823 -0.055 0.000 0.657 12 V HN 0.770 nan 8.190 nan 0.000 0.455 13 S N -0.548 115.111 115.700 -0.068 0.000 2.568 13 S HA 0.495 4.965 4.470 -0.000 0.000 0.302 13 S C 0.214 174.779 174.600 -0.058 0.000 1.082 13 S CA -0.019 58.141 58.200 -0.068 0.000 1.009 13 S CB 1.895 65.037 63.200 -0.098 0.000 1.069 13 S HN 0.616 nan 8.310 nan 0.000 0.500 14 D N -0.102 120.271 120.400 -0.044 0.000 2.520 14 D HA 0.028 4.668 4.640 -0.000 0.000 0.386 14 D C 0.492 176.778 176.300 -0.023 0.000 1.267 14 D CA -0.011 53.969 54.000 -0.033 0.000 0.958 14 D CB 0.140 40.924 40.800 -0.028 0.000 1.462 14 D HN 0.355 nan 8.370 nan 0.000 0.438 15 K N 0.553 120.939 120.400 -0.023 0.000 2.633 15 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 15 K C 1.118 177.714 176.600 -0.006 0.000 1.033 15 K CA 0.496 56.775 56.287 -0.013 0.000 0.980 15 K CB 0.170 32.662 32.500 -0.013 0.000 0.800 15 K HN 0.228 nan 8.250 nan 0.000 0.493 16 M N -0.196 119.400 119.600 -0.006 0.000 2.705 16 M HA 0.219 4.699 4.480 -0.000 0.000 0.272 16 M C -0.662 175.645 176.300 0.012 0.000 1.172 16 M CA -0.524 54.782 55.300 0.010 0.000 0.901 16 M CB 1.491 34.102 32.600 0.018 0.000 1.516 16 M HN -0.106 nan 8.290 nan 0.000 0.530 17 E N 0.627 120.844 120.200 0.028 0.000 2.176 17 E HA 0.272 4.622 4.350 -0.000 0.000 0.267 17 E C -0.849 175.777 176.600 0.043 0.000 0.893 17 E CA -0.394 56.021 56.400 0.026 0.000 0.761 17 E CB 1.270 30.988 29.700 0.031 0.000 1.133 17 E HN 0.489 nan 8.360 nan 0.000 0.409 18 K N 0.012 120.412 120.400 0.000 0.000 3.349 18 K HA -0.185 4.135 4.320 -0.000 0.000 0.310 18 K C -0.485 176.105 176.600 -0.016 0.000 1.267 18 K CA 1.102 57.352 56.287 -0.063 0.000 0.920 18 K CB -1.612 30.930 32.500 0.070 0.000 1.240 18 K HN 0.617 nan 8.250 nan 0.000 0.453 19 S N -0.052 115.669 115.700 0.034 0.000 2.556 19 S HA 0.837 5.307 4.470 -0.000 0.000 0.271 19 S C -0.715 173.893 174.600 0.012 0.000 1.135 19 S CA -1.126 57.119 58.200 0.075 0.000 0.858 19 S CB 2.127 65.411 63.200 0.139 0.000 1.114 19 S HN 0.391 nan 8.310 nan 0.000 0.468 20 I N -1.677 118.891 120.570 -0.004 0.000 2.667 20 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 20 I C -1.013 175.038 176.117 -0.111 0.000 1.267 20 I CA -1.101 60.166 61.300 -0.055 0.000 1.055 20 I CB 1.488 39.465 38.000 -0.037 0.000 1.294 20 I HN 0.428 nan 8.210 nan 0.000 0.429 21 V N 5.839 125.635 119.914 -0.197 0.000 2.521 21 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 21 V C 0.205 176.205 176.094 -0.157 0.000 1.034 21 V CA -0.160 61.973 62.300 -0.279 0.000 1.045 21 V CB 1.089 32.715 31.823 -0.328 0.000 0.974 21 V HN 0.585 nan 8.190 nan 0.000 0.480 22 V N 4.283 124.111 119.914 -0.143 0.000 2.525 22 V HA 0.658 4.778 4.120 -0.000 0.000 0.299 22 V C 0.198 176.224 176.094 -0.113 0.000 1.034 22 V CA -0.636 61.600 62.300 -0.106 0.000 0.863 22 V CB 1.867 33.637 31.823 -0.087 0.000 0.999 22 V HN 0.959 nan 8.190 nan 0.000 0.423 23 A N 6.123 128.890 122.820 -0.088 0.000 2.366 23 A HA 0.757 5.077 4.320 -0.000 0.000 0.322 23 A C -0.497 177.044 177.584 -0.071 0.000 1.397 23 A CA -0.271 51.718 52.037 -0.081 0.000 0.984 23 A CB -0.210 18.752 19.000 -0.064 0.000 1.149 23 A HN 0.676 nan 8.150 nan 0.000 0.540 24 I N 2.320 122.838 120.570 -0.086 0.000 2.441 24 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 24 I C 0.499 176.590 176.117 -0.044 0.000 1.049 24 I CA 0.268 61.529 61.300 -0.064 0.000 1.381 24 I CB 0.725 38.675 38.000 -0.085 0.000 1.409 24 I HN 0.505 nan 8.210 nan 0.000 0.523 25 E N 6.161 126.350 120.200 -0.019 0.000 2.343 25 E HA 0.483 4.833 4.350 -0.000 0.000 0.269 25 E C -0.295 176.314 176.600 0.014 0.000 1.047 25 E CA -0.353 56.039 56.400 -0.012 0.000 0.874 25 E CB 1.265 30.972 29.700 0.012 0.000 1.033 25 E HN 0.401 nan 8.360 nan 0.000 0.409 26 R N 1.310 121.806 120.500 -0.007 0.000 2.710 26 R HA 0.491 4.831 4.340 -0.000 0.000 0.270 26 R C -1.464 174.838 176.300 0.005 0.000 1.021 26 R CA -0.514 55.613 56.100 0.045 0.000 0.889 26 R CB 1.111 31.423 30.300 0.020 0.000 1.243 26 R HN 0.368 nan 8.270 nan 0.000 0.464 27 F N 1.353 121.322 119.950 0.031 0.000 2.594 27 F HA 0.834 5.361 4.527 -0.000 0.000 0.335 27 F C -0.672 175.188 175.800 0.101 0.000 1.058 27 F CA -0.387 57.654 58.000 0.067 0.000 0.981 27 F CB 2.364 41.388 39.000 0.040 0.000 1.289 27 F HN 0.205 nan 8.300 nan 0.000 0.490 28 V N 2.626 122.786 119.914 0.409 0.000 2.946 28 V HA 0.236 4.356 4.120 -0.000 0.000 0.258 28 V C -1.762 174.489 176.094 0.261 0.000 1.726 28 V CA -1.040 61.431 62.300 0.286 0.000 0.940 28 V CB 1.885 33.778 31.823 0.117 0.000 1.309 28 V HN 0.589 nan 8.190 nan 0.000 0.458 29 K N 3.826 124.329 120.400 0.172 0.000 2.249 29 K HA 0.346 4.666 4.320 -0.000 0.000 0.280 29 K C -0.148 176.465 176.600 0.022 0.000 1.033 29 K CA -0.322 55.961 56.287 -0.008 0.000 0.946 29 K CB 0.503 32.936 32.500 -0.113 0.000 1.005 29 K HN 0.866 nan 8.250 nan 0.000 0.469 30 H N 5.551 124.580 119.070 -0.068 0.000 3.004 30 H HA 0.013 4.569 4.556 -0.000 0.000 0.316 30 H C -1.584 173.677 175.328 -0.113 0.000 1.014 30 H CA -1.334 54.668 56.048 -0.075 0.000 1.454 30 H CB 0.878 30.610 29.762 -0.051 0.000 1.472 30 H HN 0.274 nan 8.280 nan 0.000 0.571 31 P HA -0.041 nan 4.420 nan 0.000 0.250 31 P C 0.530 177.861 177.300 0.051 0.000 1.239 31 P CA 0.891 64.007 63.100 0.028 0.000 0.756 31 P CB 0.292 31.956 31.700 -0.059 0.000 1.013 32 I N -3.121 117.519 120.570 0.116 0.000 3.486 32 I HA 0.008 4.178 4.170 -0.000 0.000 0.263 32 I C 1.913 177.872 176.117 -0.263 0.000 1.088 32 I CA -0.090 61.077 61.300 -0.222 0.000 1.548 32 I CB -0.289 37.353 38.000 -0.597 0.000 1.776 32 I HN -0.269 nan 8.210 nan 0.000 0.397 33 Y N 2.438 122.488 120.300 -0.416 0.000 2.509 33 Y HA 0.235 4.785 4.550 -0.000 0.000 0.293 33 Y C 1.398 177.190 175.900 -0.180 0.000 1.133 33 Y CA 0.355 58.250 58.100 -0.341 0.000 1.283 33 Y CB -0.296 37.858 38.460 -0.509 0.000 1.001 33 Y HN 0.355 nan 8.280 nan 0.000 0.555 34 G N 2.247 111.047 108.800 0.000 0.000 2.515 34 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.208 34 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.208 34 G C -0.657 174.201 174.900 -0.069 0.000 0.737 34 G CA 0.161 45.244 45.100 -0.028 0.000 0.987 34 G HN 0.326 nan 8.290 nan 0.000 0.307 35 K N 2.390 122.746 120.400 -0.074 0.000 2.579 35 K HA 0.303 4.623 4.320 -0.000 0.000 0.257 35 K C -0.251 176.335 176.600 -0.023 0.000 0.950 35 K CA -0.981 55.254 56.287 -0.086 0.000 0.862 35 K CB 0.805 33.339 32.500 0.056 0.000 1.317 35 K HN 0.213 nan 8.250 nan 0.000 0.436 36 F N 5.022 125.094 119.950 0.205 0.000 2.590 36 F HA 0.139 4.666 4.527 0.001 0.000 0.389 36 F C 0.636 176.589 175.800 0.255 0.000 1.049 36 F CA 0.036 58.236 58.000 0.333 0.000 1.199 36 F CB 0.192 39.456 39.000 0.440 0.000 1.058 36 F HN 0.236 nan 8.300 nan 0.000 0.556 37 I N 3.302 124.006 120.570 0.224 0.000 2.689 37 I HA 0.319 4.489 4.170 -0.000 0.000 0.299 37 I C -0.482 175.343 176.117 -0.487 0.000 1.059 37 I CA -1.182 60.064 61.300 -0.091 0.000 1.055 37 I CB 2.068 40.056 38.000 -0.020 0.000 1.243 37 I HN 0.461 nan 8.210 nan 0.000 0.425 38 K N 4.929 124.984 120.400 -0.576 0.000 2.154 38 K HA 0.639 4.959 4.320 -0.000 0.000 0.264 38 K C -0.532 175.896 176.600 -0.287 0.000 1.008 38 K CA -0.741 55.175 56.287 -0.619 0.000 0.937 38 K CB 2.037 34.264 32.500 -0.455 0.000 1.002 38 K HN 0.607 nan 8.250 nan 0.000 0.469 39 R N 0.447 120.820 120.500 -0.212 0.000 3.003 39 R HA 0.462 4.802 4.340 -0.000 0.000 0.251 39 R C -1.005 175.241 176.300 -0.089 0.000 1.265 39 R CA -0.715 55.314 56.100 -0.118 0.000 1.026 39 R CB 2.379 32.628 30.300 -0.085 0.000 1.307 39 R HN 0.886 nan 8.270 nan 0.000 0.475 40 T N 0.029 114.542 114.554 -0.068 0.000 2.883 40 T HA 0.415 4.765 4.350 -0.000 0.000 0.301 40 T C -1.378 173.283 174.700 -0.064 0.000 1.158 40 T CA -0.488 61.574 62.100 -0.062 0.000 1.007 40 T CB 1.957 70.790 68.868 -0.057 0.000 1.186 40 T HN 0.537 nan 8.240 nan 0.000 0.499 41 T N 2.061 116.569 114.554 -0.078 0.000 3.296 41 T HA 0.279 4.629 4.350 -0.000 0.000 0.333 41 T C -0.421 174.200 174.700 -0.132 0.000 1.280 41 T CA -0.813 61.224 62.100 -0.105 0.000 1.558 41 T CB 0.079 68.872 68.868 -0.126 0.000 0.929 41 T HN 0.357 nan 8.240 nan 0.000 0.596 42 K N 2.502 122.843 120.400 -0.097 0.000 2.363 42 K HA 0.412 4.732 4.320 -0.000 0.000 0.289 42 K C -0.645 175.904 176.600 -0.086 0.000 1.063 42 K CA -0.426 55.807 56.287 -0.091 0.000 0.967 42 K CB 0.388 32.856 32.500 -0.053 0.000 0.987 42 K HN 0.187 nan 8.250 nan 0.000 0.473 43 L N 2.171 123.311 121.223 -0.138 0.000 2.301 43 L HA 0.299 4.638 4.340 -0.000 0.000 0.264 43 L C -0.376 176.488 176.870 -0.010 0.000 1.016 43 L CA -0.748 54.021 54.840 -0.118 0.000 0.821 43 L CB 1.347 43.133 42.059 -0.456 0.000 1.346 43 L HN 0.476 nan 8.230 nan 0.000 0.429 44 H N 0.296 119.318 119.070 -0.080 0.000 2.702 44 H HA 0.461 5.017 4.556 -0.000 0.000 0.252 44 H C -0.309 175.061 175.328 0.070 0.000 1.493 44 H CA -0.523 55.526 56.048 0.002 0.000 1.273 44 H CB 0.129 29.905 29.762 0.024 0.000 1.537 44 H HN 0.192 nan 8.280 nan 0.000 0.547 45 V N 1.159 121.148 119.914 0.125 0.000 3.376 45 V HA 0.004 4.124 4.120 -0.000 0.000 0.303 45 V C 0.527 176.750 176.094 0.216 0.000 1.100 45 V CA -0.147 62.268 62.300 0.190 0.000 1.126 45 V CB 0.505 32.400 31.823 0.121 0.000 1.085 45 V HN 0.704 nan 8.190 nan 0.000 0.480 46 H N 1.815 120.957 119.070 0.119 0.000 2.529 46 H HA 0.564 5.120 4.556 0.000 0.000 0.348 46 H C -1.257 174.108 175.328 0.062 0.000 1.079 46 H CA -1.059 55.040 56.048 0.084 0.000 1.198 46 H CB 1.433 31.246 29.762 0.085 0.000 1.521 46 H HN 0.808 nan 8.280 nan 0.000 0.514 47 D N 3.680 123.745 120.400 -0.558 0.000 2.364 47 D HA 0.055 4.695 4.640 -0.000 0.000 0.251 47 D C 0.568 176.594 176.300 -0.457 0.000 1.282 47 D CA -0.512 53.246 54.000 -0.403 0.000 0.927 47 D CB 1.085 41.790 40.800 -0.159 0.000 1.267 47 D HN 0.608 nan 8.370 nan 0.000 0.531 48 E N 2.144 122.003 120.200 -0.568 0.000 2.108 48 E HA -0.273 4.077 4.350 -0.000 0.000 0.203 48 E C 0.954 177.491 176.600 -0.104 0.000 1.022 48 E CA 2.035 58.298 56.400 -0.227 0.000 0.823 48 E CB -0.017 29.664 29.700 -0.032 0.000 0.744 48 E HN 0.406 nan 8.360 nan 0.000 0.456 49 N N -0.019 118.628 118.700 -0.088 0.000 2.446 49 N HA 0.004 4.744 4.740 -0.000 0.000 0.179 49 N C -0.456 175.023 175.510 -0.051 0.000 1.054 49 N CA 0.712 53.733 53.050 -0.049 0.000 0.905 49 N CB -0.017 38.451 38.487 -0.033 0.000 0.973 49 N HN 0.304 nan 8.380 nan 0.000 0.448 50 N N 0.926 119.580 118.700 -0.077 0.000 2.696 50 N HA -0.189 4.551 4.740 -0.000 0.000 0.256 50 N C -0.773 174.714 175.510 -0.038 0.000 1.031 50 N CA 0.247 53.261 53.050 -0.060 0.000 0.730 50 N CB -0.321 38.139 38.487 -0.045 0.000 0.894 50 N HN 0.406 nan 8.380 nan 0.000 0.544 51 E N -0.371 119.807 120.200 -0.036 0.000 2.651 51 E HA 0.114 4.464 4.350 -0.000 0.000 0.213 51 E C 0.934 177.523 176.600 -0.019 0.000 1.028 51 E CA -0.152 56.234 56.400 -0.023 0.000 1.183 51 E CB -0.223 29.465 29.700 -0.019 0.000 1.188 51 E HN 0.542 nan 8.360 nan 0.000 0.444 52 C N -0.439 118.848 119.300 -0.022 0.000 4.828 52 C HA 0.788 5.248 4.460 -0.000 0.000 0.245 52 C C 1.310 176.291 174.990 -0.015 0.000 1.813 52 C CA 0.336 59.344 59.018 -0.016 0.000 1.498 52 C CB -0.583 27.146 27.740 -0.018 0.000 1.809 52 C HN 0.642 nan 8.230 nan 0.000 0.642 53 G N 0.408 109.197 108.800 -0.017 0.000 2.617 53 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 53 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 53 G C -0.905 173.985 174.900 -0.017 0.000 1.214 53 G CA -0.160 44.930 45.100 -0.016 0.000 0.796 53 G HN 0.922 nan 8.290 nan 0.000 0.654 54 I N 0.968 121.528 120.570 -0.017 0.000 3.079 54 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 54 I C 1.784 177.892 176.117 -0.015 0.000 1.094 54 I CA 1.394 62.682 61.300 -0.019 0.000 1.295 54 I CB 0.979 38.968 38.000 -0.019 0.000 1.443 54 I HN 2.461 nan 8.210 nan 0.000 0.607 55 G N 3.261 112.052 108.800 -0.015 0.000 2.228 55 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.270 55 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.270 55 G C 0.079 174.973 174.900 -0.009 0.000 0.976 55 G CA 0.616 45.709 45.100 -0.011 0.000 0.636 55 G HN 0.674 nan 8.290 nan 0.000 0.542 56 D N -0.913 119.481 120.400 -0.010 0.000 2.398 56 D HA 0.617 5.257 4.640 -0.000 0.000 0.264 56 D C 0.471 176.767 176.300 -0.006 0.000 1.263 56 D CA 0.192 54.188 54.000 -0.007 0.000 1.037 56 D CB 0.988 41.784 40.800 -0.007 0.000 1.101 56 D HN 0.373 nan 8.370 nan 0.000 0.551 57 V N 0.189 120.102 119.914 -0.002 0.000 2.711 57 V HA 0.517 4.637 4.120 -0.000 0.000 0.304 57 V C -0.609 175.489 176.094 0.007 0.000 1.097 57 V CA -0.775 61.526 62.300 0.002 0.000 0.906 57 V CB 1.660 33.486 31.823 0.004 0.000 1.015 57 V HN 0.478 nan 8.190 nan 0.000 0.427 58 V N 0.798 120.719 119.914 0.011 0.000 3.159 58 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 58 V C -0.905 175.211 176.094 0.037 0.000 1.190 58 V CA -0.815 61.498 62.300 0.022 0.000 1.037 58 V CB 2.559 34.394 31.823 0.021 0.000 1.060 58 V HN 0.747 nan 8.190 nan 0.000 0.437 59 E N 2.398 122.629 120.200 0.051 0.000 2.197 59 E HA 0.539 4.889 4.350 -0.000 0.000 0.281 59 E C -1.161 175.510 176.600 0.119 0.000 0.995 59 E CA -0.567 55.880 56.400 0.078 0.000 0.808 59 E CB 2.127 31.868 29.700 0.068 0.000 1.093 59 E HN 0.550 nan 8.360 nan 0.000 0.394 60 I N 2.375 123.059 120.570 0.190 0.000 2.493 60 I HA 0.372 4.541 4.170 -0.000 0.000 0.298 60 I C 0.174 176.595 176.117 0.506 0.000 0.998 60 I CA -1.007 60.490 61.300 0.329 0.000 1.137 60 I CB 1.480 39.672 38.000 0.320 0.000 1.310 60 I HN 0.484 nan 8.210 nan 0.000 0.445 61 R N 3.275 123.990 120.500 0.359 0.000 2.621 61 R HA 0.584 4.924 4.340 -0.000 0.000 0.292 61 R C -0.554 175.370 176.300 -0.627 0.000 0.969 61 R CA -0.784 55.264 56.100 -0.087 0.000 0.887 61 R CB 1.573 31.823 30.300 -0.083 0.000 1.180 61 R HN 0.680 nan 8.270 nan 0.000 0.450 62 E N 2.473 121.667 120.200 -1.677 0.000 2.373 62 E HA 0.446 4.796 4.350 -0.000 0.000 0.263 62 E C -0.242 175.918 176.600 -0.733 0.000 1.073 62 E CA -0.735 54.521 56.400 -1.907 0.000 0.894 62 E CB 0.956 29.579 29.700 -1.794 0.000 1.008 62 E HN 0.925 nan 8.360 nan 0.000 0.420 63 C N -0.024 118.991 119.300 -0.475 0.000 3.271 63 C HA 0.496 4.956 4.460 -0.000 0.000 0.362 63 C C -0.153 174.757 174.990 -0.133 0.000 1.567 63 C CA -1.226 57.653 59.018 -0.230 0.000 1.144 63 C CB 0.418 28.064 27.740 -0.156 0.000 1.807 63 C HN 1.065 nan 8.230 nan 0.000 0.423 64 R N 2.243 122.691 120.500 -0.087 0.000 2.566 64 R HA 0.157 4.497 4.340 -0.000 0.000 0.273 64 R C -1.955 174.322 176.300 -0.039 0.000 0.981 64 R CA -0.027 56.040 56.100 -0.056 0.000 1.091 64 R CB 0.344 30.614 30.300 -0.050 0.000 0.924 64 R HN 0.644 nan 8.270 nan 0.000 0.411 65 P HA -0.030 nan 4.420 nan 0.000 0.263 65 P C 0.229 177.515 177.300 -0.022 0.000 1.345 65 P CA 0.312 63.409 63.100 -0.005 0.000 1.119 65 P CB 0.198 31.897 31.700 -0.003 0.000 1.363 66 L N 1.463 122.667 121.223 -0.031 0.000 2.027 66 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 66 L C 1.234 178.073 176.870 -0.052 0.000 1.074 66 L CA 1.509 56.303 54.840 -0.078 0.000 0.745 66 L CB -0.613 41.357 42.059 -0.149 0.000 0.898 66 L HN 0.267 nan 8.230 nan 0.000 0.433 67 S N -2.160 113.530 115.700 -0.017 0.000 2.618 67 S HA 0.235 4.704 4.470 -0.000 0.000 0.277 67 S C -0.665 173.926 174.600 -0.015 0.000 1.138 67 S CA -0.998 57.196 58.200 -0.010 0.000 0.844 67 S CB 1.907 65.113 63.200 0.011 0.000 1.127 67 S HN 0.062 nan 8.310 nan 0.000 0.474 68 K N 1.442 121.827 120.400 -0.026 0.000 2.046 68 K HA 0.117 4.437 4.320 -0.000 0.000 0.248 68 K C -0.311 176.229 176.600 -0.100 0.000 1.123 68 K CA 1.091 57.350 56.287 -0.046 0.000 1.145 68 K CB -1.090 31.385 32.500 -0.040 0.000 1.028 68 K HN 0.762 nan 8.250 nan 0.000 0.354 69 T N 0.782 115.278 114.554 -0.096 0.000 5.742 69 T HA -0.158 4.192 4.350 -0.000 0.000 0.272 69 T C -0.114 174.537 174.700 -0.082 0.000 2.202 69 T CA 0.692 62.685 62.100 -0.178 0.000 3.767 69 T CB -0.725 67.857 68.868 -0.477 0.000 0.553 69 T HN 0.661 nan 8.240 nan 0.000 0.652 70 K N 2.338 122.738 120.400 -0.001 0.000 2.273 70 K HA 0.529 4.849 4.320 -0.000 0.000 0.287 70 K C -0.022 176.667 176.600 0.148 0.000 1.089 70 K CA 0.079 56.446 56.287 0.134 0.000 0.909 70 K CB 0.356 32.945 32.500 0.147 0.000 1.123 70 K HN 0.153 nan 8.250 nan 0.000 0.473 71 S N 3.643 119.511 115.700 0.280 0.000 2.937 71 S HA 0.202 4.672 4.470 -0.000 0.000 0.252 71 S C -1.299 173.489 174.600 0.313 0.000 1.022 71 S CA -0.710 57.645 58.200 0.258 0.000 1.079 71 S CB 0.036 63.384 63.200 0.246 0.000 1.035 71 S HN 0.532 nan 8.310 nan 0.000 0.594 72 W N 1.053 122.387 121.300 0.056 0.000 2.950 72 W HA 0.677 5.336 4.660 -0.001 0.000 0.340 72 W C -0.195 176.385 176.519 0.100 0.000 1.139 72 W CA -0.466 56.918 57.345 0.064 0.000 1.188 72 W CB 1.003 30.500 29.460 0.060 0.000 1.426 72 W HN -0.233 nan 8.180 nan 0.000 0.531 73 T N 2.988 117.711 114.554 0.282 0.000 2.906 73 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 73 T C -1.020 173.783 174.700 0.171 0.000 1.075 73 T CA -0.808 61.429 62.100 0.229 0.000 1.005 73 T CB 1.541 70.521 68.868 0.187 0.000 1.136 73 T HN 0.358 nan 8.240 nan 0.000 0.498 74 L N 3.702 124.991 121.223 0.110 0.000 2.416 74 L HA 0.329 4.668 4.340 -0.000 0.000 0.272 74 L C 1.014 177.919 176.870 0.059 0.000 1.161 74 L CA 0.292 55.175 54.840 0.072 0.000 0.845 74 L CB 0.957 43.029 42.059 0.022 0.000 1.119 74 L HN 0.735 nan 8.230 nan 0.000 0.464 75 V N 3.354 123.304 119.914 0.059 0.000 3.359 75 V HA 0.374 4.494 4.120 -0.000 0.000 0.245 75 V C 0.345 176.457 176.094 0.030 0.000 1.247 75 V CA 0.415 62.741 62.300 0.043 0.000 1.145 75 V CB 0.207 32.059 31.823 0.048 0.000 0.906 75 V HN 0.984 nan 8.190 nan 0.000 0.464 76 R N -0.919 119.599 120.500 0.031 0.000 2.739 76 R HA 0.604 4.944 4.340 -0.000 0.000 0.266 76 R C -2.141 174.171 176.300 0.020 0.000 1.044 76 R CA -0.544 55.569 56.100 0.021 0.000 0.885 76 R CB 1.601 31.913 30.300 0.020 0.000 1.260 76 R HN -0.072 nan 8.270 nan 0.000 0.477 77 V N 3.138 123.059 119.914 0.012 0.000 2.257 77 V HA 0.150 4.270 4.120 -0.000 0.000 0.269 77 V C 1.301 177.400 176.094 0.008 0.000 1.040 77 V CA -0.585 61.720 62.300 0.009 0.000 0.813 77 V CB 0.837 32.662 31.823 0.004 0.000 1.065 77 V HN 0.751 nan 8.190 nan 0.000 0.457 78 V N 2.577 122.498 119.914 0.011 0.000 2.214 78 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 78 V C 1.191 177.289 176.094 0.006 0.000 1.045 78 V CA 1.726 64.031 62.300 0.010 0.000 0.993 78 V CB -0.076 31.754 31.823 0.012 0.000 0.633 78 V HN 0.765 nan 8.190 nan 0.000 0.449 79 E N -1.294 118.909 120.200 0.005 0.000 2.264 79 E HA 0.570 4.920 4.350 -0.000 0.000 0.260 79 E C -0.118 176.482 176.600 0.001 0.000 0.961 79 E CA -0.507 55.895 56.400 0.003 0.000 0.834 79 E CB 1.896 31.598 29.700 0.003 0.000 1.230 79 E HN 0.575 nan 8.360 nan 0.000 0.412 80 K N -0.043 120.357 120.400 -0.001 0.000 1.684 80 K HA 0.851 5.171 4.320 -0.000 0.000 0.298 80 K C -0.259 176.339 176.600 -0.003 0.000 0.860 80 K CA -0.241 56.045 56.287 -0.002 0.000 0.413 80 K CB -0.558 31.941 32.500 -0.003 0.000 3.134 80 K HN 0.624 nan 8.250 nan 0.000 1.114 81 A N -0.458 122.360 122.820 -0.003 0.000 6.343 81 A HA 0.080 4.400 4.320 -0.000 0.000 0.266 81 A C 0.199 177.781 177.584 -0.004 0.000 2.062 81 A CA 0.731 52.766 52.037 -0.003 0.000 0.719 81 A CB -1.753 17.245 19.000 -0.002 0.000 1.093 81 A HN 1.385 nan 8.150 nan 0.000 0.380 82 V N 0.000 119.912 119.914 -0.004 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556