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 3i1m_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 0.000 176.606 176.600 0.011 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 I N 1.425 122.002 120.570 0.012 0.000 2.439 4 I HA 0.470 4.640 4.170 0.000 0.000 0.285 4 I C -0.567 175.570 176.117 0.033 0.000 1.021 4 I CA -0.127 61.179 61.300 0.012 0.000 1.091 4 I CB 1.606 39.600 38.000 -0.010 0.000 1.242 4 I HN 0.687 nan 8.210 nan 0.000 0.439 5 R N 2.161 122.688 120.500 0.045 0.000 1.558 5 R HA -0.092 4.248 4.340 0.000 0.000 0.397 5 R C -0.509 175.851 176.300 0.100 0.000 1.289 5 R CA 0.633 56.777 56.100 0.074 0.000 1.129 5 R CB -1.114 29.238 30.300 0.088 0.000 3.317 5 R HN 0.830 nan 8.270 nan 0.000 0.487 6 T N 1.109 115.712 114.554 0.083 0.000 2.728 6 T HA 0.590 4.940 4.350 0.000 0.000 0.296 6 T C -0.036 174.713 174.700 0.081 0.000 0.940 6 T CA -0.943 61.203 62.100 0.078 0.000 1.013 6 T CB 0.985 69.884 68.868 0.051 0.000 0.912 6 T HN 0.244 nan 8.240 nan 0.000 0.484 7 L N 3.803 125.083 121.223 0.095 0.000 2.325 7 L HA 0.448 4.788 4.340 0.000 0.000 0.281 7 L C 0.632 177.508 176.870 0.011 0.000 1.004 7 L CA -0.288 54.577 54.840 0.042 0.000 0.823 7 L CB 1.801 43.869 42.059 0.015 0.000 1.236 7 L HN 0.663 nan 8.230 nan 0.000 0.415 8 Q N 1.860 121.654 119.800 -0.010 0.000 3.014 8 Q HA 0.734 5.074 4.340 0.000 0.000 0.208 8 Q C 0.084 176.060 176.000 -0.041 0.000 1.154 8 Q CA -0.008 55.787 55.803 -0.013 0.000 0.459 8 Q CB 0.203 28.938 28.738 -0.005 0.000 5.395 8 Q HN 0.743 nan 8.270 nan 0.000 0.328 9 G N 0.659 109.436 108.800 -0.038 0.000 2.712 9 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 9 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 9 G C -0.235 174.639 174.900 -0.044 0.000 1.181 9 G CA -0.032 45.036 45.100 -0.054 0.000 0.762 9 G HN 0.547 nan 8.290 nan 0.000 0.641 10 R N 0.326 120.800 120.500 -0.043 0.000 2.900 10 R HA 0.767 5.107 4.340 0.000 0.000 0.198 10 R C 0.888 177.164 176.300 -0.039 0.000 1.053 10 R CA 0.218 56.298 56.100 -0.033 0.000 1.132 10 R CB -0.189 30.094 30.300 -0.028 0.000 1.041 10 R HN 0.600 nan 8.270 nan 0.000 0.499 11 V N -2.113 117.782 119.914 -0.032 0.000 6.292 11 V HA 0.211 4.331 4.120 0.000 0.000 0.171 11 V C 1.044 177.117 176.094 -0.035 0.000 1.422 11 V CA 0.193 62.474 62.300 -0.031 0.000 1.121 11 V CB 0.564 32.376 31.823 -0.019 0.000 2.044 11 V HN 0.729 nan 8.190 nan 0.000 0.328 12 V N -2.056 117.843 119.914 -0.024 0.000 3.373 12 V HA 0.278 4.398 4.120 0.000 0.000 0.249 12 V C -0.493 175.594 176.094 -0.012 0.000 1.785 12 V CA 1.038 63.325 62.300 -0.022 0.000 0.924 12 V CB 0.489 32.298 31.823 -0.022 0.000 0.934 12 V HN 1.124 nan 8.190 nan 0.000 0.388 13 S N -0.282 115.413 115.700 -0.008 0.000 2.754 13 S HA 0.233 4.703 4.470 0.000 0.000 0.302 13 S C -0.192 174.406 174.600 -0.004 0.000 0.922 13 S CA 0.567 58.764 58.200 -0.005 0.000 0.822 13 S CB 1.056 64.255 63.200 -0.001 0.000 1.020 13 S HN 0.753 nan 8.310 nan 0.000 0.475 14 D N 3.174 123.571 120.400 -0.005 0.000 2.077 14 D HA -0.050 4.590 4.640 0.000 0.000 0.197 14 D C 0.803 177.099 176.300 -0.006 0.000 0.983 14 D CA 1.462 55.458 54.000 -0.005 0.000 0.841 14 D CB -0.078 40.719 40.800 -0.005 0.000 0.992 14 D HN 0.485 nan 8.370 nan 0.000 0.450 15 K N 0.577 120.973 120.400 -0.006 0.000 2.320 15 K HA -0.037 4.283 4.320 0.000 0.000 0.273 15 K C -0.457 176.139 176.600 -0.007 0.000 1.146 15 K CA 0.658 56.941 56.287 -0.007 0.000 1.144 15 K CB -0.804 31.693 32.500 -0.005 0.000 0.878 15 K HN 0.406 nan 8.250 nan 0.000 0.458 16 M N 2.209 121.803 119.600 -0.011 0.000 5.718 16 M HA 0.059 4.539 4.480 0.000 0.000 0.678 16 M C -0.432 175.854 176.300 -0.024 0.000 2.423 16 M CA -0.151 55.140 55.300 -0.014 0.000 0.270 16 M CB -0.962 31.634 32.600 -0.006 0.000 1.436 16 M HN 0.640 nan 8.290 nan 0.000 0.720 17 E N 3.867 124.053 120.200 -0.024 0.000 1.948 17 E HA -0.212 4.138 4.350 0.000 0.000 0.176 17 E C -0.678 175.892 176.600 -0.049 0.000 1.347 17 E CA 1.525 57.907 56.400 -0.030 0.000 0.652 17 E CB -0.664 29.022 29.700 -0.023 0.000 1.039 17 E HN 0.584 nan 8.360 nan 0.000 0.304 18 K N -0.685 119.676 120.400 -0.065 0.000 3.241 18 K HA -0.161 4.159 4.320 0.000 0.000 0.270 18 K C -0.254 176.289 176.600 -0.095 0.000 1.118 18 K CA 0.774 56.992 56.287 -0.116 0.000 0.792 18 K CB -1.954 30.441 32.500 -0.174 0.000 1.283 18 K HN 0.239 nan 8.250 nan 0.000 0.480 19 S N 0.569 116.240 115.700 -0.049 0.000 2.977 19 S HA 0.269 4.739 4.470 0.000 0.000 0.250 19 S C -0.118 174.499 174.600 0.028 0.000 1.005 19 S CA -0.629 57.561 58.200 -0.017 0.000 1.081 19 S CB 0.253 63.437 63.200 -0.027 0.000 1.018 19 S HN 0.323 nan 8.310 nan 0.000 0.539 20 I N 3.034 123.612 120.570 0.014 0.000 2.618 20 I HA 0.230 4.400 4.170 0.000 0.000 0.284 20 I C 0.082 176.227 176.117 0.046 0.000 1.146 20 I CA 0.294 61.608 61.300 0.022 0.000 1.425 20 I CB 1.268 39.270 38.000 0.003 0.000 1.383 20 I HN 0.272 nan 8.210 nan 0.000 0.562 21 V N 7.225 127.156 119.914 0.029 0.000 2.769 21 V HA 0.762 4.882 4.120 0.000 0.000 0.312 21 V C -0.802 175.253 176.094 -0.064 0.000 1.058 21 V CA -0.479 61.809 62.300 -0.020 0.000 0.952 21 V CB 2.058 33.854 31.823 -0.044 0.000 1.019 21 V HN 0.368 nan 8.190 nan 0.000 0.445 22 V N 4.099 123.942 119.914 -0.117 0.000 2.604 22 V HA 0.801 4.921 4.120 0.000 0.000 0.305 22 V C 0.526 176.532 176.094 -0.147 0.000 1.043 22 V CA -0.109 62.121 62.300 -0.116 0.000 0.888 22 V CB 1.717 33.469 31.823 -0.118 0.000 0.995 22 V HN 1.348 nan 8.190 nan 0.000 0.429 23 A N 6.096 128.847 122.820 -0.114 0.000 2.279 23 A HA 0.680 5.000 4.320 0.000 0.000 0.306 23 A C -0.282 177.232 177.584 -0.117 0.000 1.300 23 A CA -0.222 51.745 52.037 -0.117 0.000 0.925 23 A CB -0.223 18.723 19.000 -0.090 0.000 1.152 23 A HN 0.767 nan 8.150 nan 0.000 0.544 24 I N 3.434 123.920 120.570 -0.141 0.000 2.310 24 I HA 0.152 4.322 4.170 0.000 0.000 0.287 24 I C 0.179 176.230 176.117 -0.111 0.000 1.073 24 I CA -0.258 60.965 61.300 -0.128 0.000 1.216 24 I CB 0.515 38.416 38.000 -0.165 0.000 1.415 24 I HN 0.626 nan 8.210 nan 0.000 0.480 25 E N 6.873 127.014 120.200 -0.098 0.000 2.345 25 E HA 0.523 4.873 4.350 0.000 0.000 0.259 25 E C -0.314 176.228 176.600 -0.096 0.000 1.117 25 E CA -0.251 56.078 56.400 -0.118 0.000 0.913 25 E CB 1.604 31.226 29.700 -0.130 0.000 1.057 25 E HN 0.596 nan 8.360 nan 0.000 0.432 26 R N -0.128 120.285 120.500 -0.144 0.000 2.753 26 R HA 0.400 4.740 4.340 0.000 0.000 0.272 26 R C -1.345 174.874 176.300 -0.134 0.000 1.034 26 R CA -0.745 55.323 56.100 -0.053 0.000 0.869 26 R CB 0.290 30.587 30.300 -0.005 0.000 1.264 26 R HN 0.180 nan 8.270 nan 0.000 0.481 27 F N 1.051 121.037 119.950 0.060 0.000 2.450 27 F HA 0.659 5.186 4.527 0.000 0.000 0.332 27 F C 0.298 176.205 175.800 0.179 0.000 1.093 27 F CA -0.554 57.520 58.000 0.124 0.000 1.003 27 F CB 2.402 41.482 39.000 0.134 0.000 1.151 27 F HN 0.440 nan 8.300 nan 0.000 0.474 28 V N 2.181 122.311 119.914 0.359 0.000 2.876 28 V HA 0.507 4.627 4.120 0.000 0.000 0.312 28 V C -0.877 175.271 176.094 0.091 0.000 1.085 28 V CA -1.057 61.386 62.300 0.239 0.000 0.945 28 V CB 1.870 33.734 31.823 0.068 0.000 1.017 28 V HN 0.732 nan 8.190 nan 0.000 0.428 29 K N 4.226 124.502 120.400 -0.206 0.000 2.349 29 K HA 0.137 4.457 4.320 0.000 0.000 0.289 29 K C -0.058 176.365 176.600 -0.295 0.000 1.064 29 K CA -0.234 55.571 56.287 -0.802 0.000 0.947 29 K CB 0.050 32.036 32.500 -0.857 0.000 1.007 29 K HN 1.067 nan 8.250 nan 0.000 0.478 30 H N 6.142 125.029 119.070 -0.304 0.000 3.094 30 H HA -0.021 4.535 4.556 -0.000 0.000 0.320 30 H C -1.848 173.371 175.328 -0.182 0.000 1.000 30 H CA -1.048 54.903 56.048 -0.162 0.000 1.413 30 H CB 1.089 30.803 29.762 -0.081 0.000 1.405 30 H HN 0.442 nan 8.280 nan 0.000 0.586 31 P HA -0.088 nan 4.420 nan 0.000 0.225 31 P C 0.711 178.010 177.300 -0.003 0.000 1.148 31 P CA 1.127 64.219 63.100 -0.014 0.000 0.779 31 P CB 0.421 32.069 31.700 -0.087 0.000 0.780 32 I N -3.812 116.784 120.570 0.043 0.000 3.518 32 I HA 0.028 4.198 4.170 0.000 0.000 0.260 32 I C 1.353 177.216 176.117 -0.423 0.000 1.148 32 I CA 0.625 61.713 61.300 -0.353 0.000 1.440 32 I CB -0.689 36.862 38.000 -0.748 0.000 1.485 32 I HN -0.211 nan 8.210 nan 0.000 0.456 33 Y N 1.344 121.462 120.300 -0.303 0.000 2.470 33 Y HA 0.418 4.968 4.550 -0.000 0.000 0.284 33 Y C 1.795 177.584 175.900 -0.185 0.000 1.188 33 Y CA -0.047 57.884 58.100 -0.283 0.000 1.269 33 Y CB -0.416 37.804 38.460 -0.400 0.000 1.094 33 Y HN 0.242 nan 8.280 nan 0.000 0.518 34 G N 1.786 110.554 108.800 -0.054 0.000 2.439 34 G HA2 -0.381 3.579 3.960 0.000 0.000 0.305 34 G HA3 -0.381 3.579 3.960 0.000 0.000 0.305 34 G C 0.343 175.149 174.900 -0.157 0.000 0.966 34 G CA 0.627 45.656 45.100 -0.119 0.000 0.890 34 G HN 0.466 nan 8.290 nan 0.000 0.513 35 K N -0.760 119.614 120.400 -0.042 0.000 2.118 35 K HA 0.557 4.877 4.320 0.000 0.000 0.264 35 K C -0.381 176.197 176.600 -0.036 0.000 1.000 35 K CA -0.840 55.470 56.287 0.038 0.000 0.929 35 K CB 0.324 32.889 32.500 0.109 0.000 1.021 35 K HN -0.029 nan 8.250 nan 0.000 0.463 36 F N 4.108 124.150 119.950 0.153 0.000 2.391 36 F HA 0.293 4.820 4.527 -0.000 0.000 0.359 36 F C -0.070 175.916 175.800 0.310 0.000 1.122 36 F CA -0.792 57.335 58.000 0.212 0.000 1.120 36 F CB 0.656 39.747 39.000 0.151 0.000 1.142 36 F HN 0.274 nan 8.300 nan 0.000 0.483 37 I N 2.131 122.921 120.570 0.367 0.000 2.863 37 I HA 0.396 4.566 4.170 0.000 0.000 0.311 37 I C -0.335 175.826 176.117 0.074 0.000 1.026 37 I CA -1.273 60.168 61.300 0.236 0.000 1.077 37 I CB 0.983 39.056 38.000 0.122 0.000 1.262 37 I HN 0.352 nan 8.210 nan 0.000 0.461 38 K N 2.003 122.311 120.400 -0.153 0.000 2.237 38 K HA 0.531 4.851 4.320 0.000 0.000 0.270 38 K C -0.225 176.260 176.600 -0.192 0.000 1.015 38 K CA -0.631 55.421 56.287 -0.391 0.000 0.949 38 K CB 0.744 32.986 32.500 -0.430 0.000 0.976 38 K HN 0.300 nan 8.250 nan 0.000 0.472 39 R N 1.762 122.149 120.500 -0.187 0.000 2.718 39 R HA 0.126 4.466 4.340 0.000 0.000 0.266 39 R C -1.155 175.076 176.300 -0.115 0.000 1.776 39 R CA -0.157 55.874 56.100 -0.115 0.000 1.567 39 R CB 0.180 30.434 30.300 -0.077 0.000 1.336 39 R HN 0.609 nan 8.270 nan 0.000 0.619 40 T N 1.124 115.607 114.554 -0.118 0.000 2.906 40 T HA 0.168 4.518 4.350 0.000 0.000 0.320 40 T C 0.015 174.650 174.700 -0.107 0.000 1.088 40 T CA 0.527 62.559 62.100 -0.114 0.000 1.120 40 T CB 0.674 69.479 68.868 -0.105 0.000 1.000 40 T HN 0.356 nan 8.240 nan 0.000 0.550 41 T N 3.519 117.999 114.554 -0.123 0.000 2.937 41 T HA 0.383 4.734 4.350 0.000 0.000 0.297 41 T C -0.416 174.178 174.700 -0.177 0.000 0.991 41 T CA -0.811 61.205 62.100 -0.140 0.000 0.990 41 T CB 1.176 69.958 68.868 -0.144 0.000 0.991 41 T HN 0.390 nan 8.240 nan 0.000 0.440 42 K N 2.749 123.036 120.400 -0.188 0.000 2.164 42 K HA 0.757 5.077 4.320 0.000 0.000 0.258 42 K C -0.932 175.475 176.600 -0.320 0.000 0.951 42 K CA -0.719 55.429 56.287 -0.232 0.000 0.844 42 K CB 1.555 33.933 32.500 -0.204 0.000 1.099 42 K HN 0.395 nan 8.250 nan 0.000 0.435 43 L N 3.199 124.206 121.223 -0.360 0.000 2.438 43 L HA 0.317 4.657 4.340 0.000 0.000 0.270 43 L C -0.668 176.018 176.870 -0.305 0.000 0.972 43 L CA -1.044 53.556 54.840 -0.401 0.000 0.831 43 L CB 1.590 43.310 42.059 -0.565 0.000 1.273 43 L HN 0.575 nan 8.230 nan 0.000 0.405 44 H N 3.209 122.253 119.070 -0.042 0.000 2.955 44 H HA 0.267 4.823 4.556 -0.000 0.000 0.290 44 H C -0.387 174.982 175.328 0.068 0.000 1.047 44 H CA -0.017 56.038 56.048 0.012 0.000 1.484 44 H CB 1.386 31.169 29.762 0.036 0.000 1.501 44 H HN 0.156 nan 8.280 nan 0.000 0.521 45 V N 3.549 123.563 119.914 0.165 0.000 2.628 45 V HA 0.036 4.156 4.120 0.000 0.000 0.306 45 V C 0.205 176.403 176.094 0.174 0.000 1.045 45 V CA -0.878 61.535 62.300 0.190 0.000 0.905 45 V CB 1.912 33.809 31.823 0.123 0.000 0.997 45 V HN 0.805 nan 8.190 nan 0.000 0.436 46 H N 3.175 122.325 119.070 0.132 0.000 2.964 46 H HA 0.115 4.671 4.556 0.000 0.000 0.328 46 H C -0.030 175.339 175.328 0.068 0.000 1.030 46 H CA 0.618 56.718 56.048 0.087 0.000 1.445 46 H CB 0.581 30.387 29.762 0.073 0.000 1.449 46 H HN 0.673 nan 8.280 nan 0.000 0.581 47 D N 4.440 124.565 120.400 -0.459 0.000 2.892 47 D HA 0.020 4.660 4.640 0.000 0.000 0.291 47 D C 0.091 176.268 176.300 -0.206 0.000 1.341 47 D CA -0.366 53.509 54.000 -0.208 0.000 0.844 47 D CB 0.377 41.084 40.800 -0.156 0.000 1.093 47 D HN 0.563 nan 8.370 nan 0.000 0.480 48 E N 2.262 122.402 120.200 -0.099 0.000 2.485 48 E HA -0.155 4.195 4.350 0.000 0.000 0.266 48 E C 0.603 177.217 176.600 0.023 0.000 1.090 48 E CA 0.104 56.537 56.400 0.055 0.000 0.987 48 E CB 0.083 29.932 29.700 0.248 0.000 0.974 48 E HN 0.413 nan 8.360 nan 0.000 0.455 49 N N 3.610 122.330 118.700 0.033 0.000 2.759 49 N HA -0.357 4.383 4.740 0.000 0.000 0.277 49 N C -0.810 174.701 175.510 0.002 0.000 0.982 49 N CA 0.478 53.538 53.050 0.017 0.000 0.833 49 N CB -1.281 37.221 38.487 0.026 0.000 0.927 49 N HN 0.648 nan 8.380 nan 0.000 0.573 50 N N -0.682 118.008 118.700 -0.017 0.000 2.805 50 N HA -0.270 4.470 4.740 0.000 0.000 0.280 50 N C -0.013 175.493 175.510 -0.008 0.000 0.982 50 N CA 1.695 54.733 53.050 -0.019 0.000 0.846 50 N CB -0.601 37.876 38.487 -0.016 0.000 0.932 50 N HN 0.862 nan 8.380 nan 0.000 0.583 51 E N 0.014 120.212 120.200 -0.003 0.000 2.318 51 E HA 0.375 4.725 4.350 0.000 0.000 0.265 51 E C 1.028 177.630 176.600 0.003 0.000 1.069 51 E CA -0.058 56.346 56.400 0.006 0.000 0.893 51 E CB 1.306 31.017 29.700 0.017 0.000 1.076 51 E HN 0.816 nan 8.360 nan 0.000 0.414 52 C N -0.903 118.400 119.300 0.006 0.000 0.168 52 C HA 0.205 4.665 4.460 0.000 0.000 0.017 52 C C 0.561 175.551 174.990 0.000 0.000 0.171 52 C CA -0.260 58.761 59.018 0.004 0.000 0.499 52 C CB -1.799 25.945 27.740 0.007 0.000 3.212 52 C HN 1.198 nan 8.230 nan 0.000 1.118 53 G N 1.768 110.568 108.800 -0.001 0.000 2.818 53 G HA2 0.748 4.708 3.960 0.000 0.000 0.286 53 G HA3 0.748 4.708 3.960 0.000 0.000 0.286 53 G C -0.251 174.646 174.900 -0.005 0.000 1.364 53 G CA -0.667 44.431 45.100 -0.003 0.000 0.938 53 G HN 2.257 nan 8.290 nan 0.000 0.490 54 I N 0.472 121.038 120.570 -0.006 0.000 3.045 54 I HA 0.247 4.417 4.170 0.000 0.000 0.306 54 I C 1.204 177.317 176.117 -0.007 0.000 1.232 54 I CA 2.129 63.425 61.300 -0.007 0.000 1.415 54 I CB -0.053 37.943 38.000 -0.007 0.000 1.364 54 I HN 1.398 nan 8.210 nan 0.000 0.538 55 G N 4.937 113.731 108.800 -0.010 0.000 2.213 55 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 55 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 55 G C -0.093 174.802 174.900 -0.008 0.000 0.992 55 G CA 0.067 45.161 45.100 -0.009 0.000 0.632 55 G HN 0.696 nan 8.290 nan 0.000 0.511 56 D N 1.105 121.501 120.400 -0.006 0.000 2.401 56 D HA 0.384 5.024 4.640 0.000 0.000 0.254 56 D C 0.837 177.134 176.300 -0.005 0.000 1.192 56 D CA 0.121 54.119 54.000 -0.003 0.000 0.885 56 D CB 1.488 42.288 40.800 -0.000 0.000 1.147 56 D HN 0.170 nan 8.370 nan 0.000 0.478 57 V N 4.266 124.178 119.914 -0.003 0.000 2.302 57 V HA 0.038 4.158 4.120 0.000 0.000 0.244 57 V C 0.699 176.794 176.094 0.001 0.000 1.160 57 V CA -0.237 62.061 62.300 -0.004 0.000 1.127 57 V CB 0.441 32.263 31.823 -0.001 0.000 1.253 57 V HN 0.244 nan 8.190 nan 0.000 0.496 58 V N 4.219 124.132 119.914 -0.000 0.000 2.973 58 V HA 0.551 4.671 4.120 0.000 0.000 0.314 58 V C 0.082 176.185 176.094 0.014 0.000 1.066 58 V CA -0.475 61.831 62.300 0.010 0.000 1.021 58 V CB 2.192 34.023 31.823 0.013 0.000 1.076 58 V HN 0.937 nan 8.190 nan 0.000 0.462 59 E N 2.940 123.158 120.200 0.030 0.000 2.207 59 E HA 0.672 5.022 4.350 0.000 0.000 0.270 59 E C -1.384 175.260 176.600 0.073 0.000 0.927 59 E CA -0.594 55.832 56.400 0.044 0.000 0.799 59 E CB 1.756 31.483 29.700 0.044 0.000 1.172 59 E HN 0.635 nan 8.360 nan 0.000 0.404 60 I N 2.484 123.118 120.570 0.106 0.000 2.865 60 I HA 0.496 4.666 4.170 0.000 0.000 0.302 60 I C -0.872 175.421 176.117 0.293 0.000 1.140 60 I CA -1.089 60.326 61.300 0.192 0.000 1.021 60 I CB 2.308 40.417 38.000 0.183 0.000 1.233 60 I HN 0.584 nan 8.210 nan 0.000 0.427 61 R N 2.052 122.746 120.500 0.323 0.000 2.771 61 R HA 0.577 4.917 4.340 0.000 0.000 0.274 61 R C -1.026 175.265 176.300 -0.014 0.000 0.987 61 R CA -0.873 55.354 56.100 0.212 0.000 0.908 61 R CB 1.743 32.080 30.300 0.061 0.000 1.213 61 R HN 0.499 nan 8.270 nan 0.000 0.468 62 E N 1.125 120.960 120.200 -0.610 0.000 2.390 62 E HA 0.330 4.680 4.350 0.000 0.000 0.261 62 E C -0.575 175.694 176.600 -0.552 0.000 1.076 62 E CA -0.306 55.355 56.400 -1.233 0.000 0.905 62 E CB 0.840 29.730 29.700 -1.351 0.000 0.984 62 E HN 0.780 nan 8.360 nan 0.000 0.427 63 C N 1.788 120.795 119.300 -0.489 0.000 3.293 63 C HA 0.559 5.019 4.460 0.000 0.000 0.362 63 C C -0.421 174.453 174.990 -0.195 0.000 1.539 63 C CA -1.333 57.534 59.018 -0.252 0.000 1.201 63 C CB 0.491 28.135 27.740 -0.160 0.000 1.770 63 C HN 0.939 nan 8.230 nan 0.000 0.440 64 R N 0.563 120.987 120.500 -0.127 0.000 2.697 64 R HA 0.275 4.615 4.340 0.000 0.000 0.265 64 R C -2.766 173.494 176.300 -0.067 0.000 1.009 64 R CA -0.112 55.935 56.100 -0.089 0.000 1.099 64 R CB -1.116 29.142 30.300 -0.071 0.000 0.965 64 R HN 0.563 nan 8.270 nan 0.000 0.428 65 P HA 0.046 nan 4.420 nan 0.000 0.264 65 P C -0.094 177.211 177.300 0.007 0.000 1.193 65 P CA 0.196 63.293 63.100 -0.004 0.000 0.763 65 P CB 0.382 32.084 31.700 0.002 0.000 0.810 66 L N 1.622 122.870 121.223 0.041 0.000 2.906 66 L HA 0.267 4.607 4.340 0.000 0.000 0.255 66 L C 0.651 177.563 176.870 0.070 0.000 1.166 66 L CA 0.029 54.903 54.840 0.057 0.000 0.977 66 L CB 0.029 42.152 42.059 0.107 0.000 1.313 66 L HN 0.513 nan 8.230 nan 0.000 0.549 67 S N -1.803 113.930 115.700 0.055 0.000 2.636 67 S HA 0.112 4.582 4.470 0.000 0.000 0.266 67 S C -1.089 173.531 174.600 0.032 0.000 1.116 67 S CA -0.994 57.228 58.200 0.038 0.000 0.893 67 S CB 1.292 64.512 63.200 0.033 0.000 1.171 67 S HN 0.031 nan 8.310 nan 0.000 0.482 68 K N 1.753 122.162 120.400 0.014 0.000 2.351 68 K HA 0.308 4.628 4.320 0.000 0.000 0.287 68 K C -0.788 175.829 176.600 0.028 0.000 1.068 68 K CA 0.981 57.277 56.287 0.015 0.000 0.998 68 K CB -0.984 31.515 32.500 -0.002 0.000 0.968 68 K HN 0.767 nan 8.250 nan 0.000 0.464 69 T N 3.422 118.016 114.554 0.067 0.000 2.626 69 T HA -0.184 4.166 4.350 0.000 0.000 0.494 69 T C -0.680 174.120 174.700 0.167 0.000 0.803 69 T CA 1.184 63.360 62.100 0.127 0.000 2.618 69 T CB -0.864 68.091 68.868 0.145 0.000 1.693 69 T HN 0.847 nan 8.240 nan 0.000 0.539 70 K N 1.279 121.793 120.400 0.190 0.000 2.244 70 K HA 0.312 4.632 4.320 0.000 0.000 0.376 70 K C -0.781 175.949 176.600 0.217 0.000 1.563 70 K CA -0.425 56.006 56.287 0.240 0.000 1.147 70 K CB 0.251 32.857 32.500 0.177 0.000 1.404 70 K HN 0.241 nan 8.250 nan 0.000 0.479 71 S N 3.215 119.094 115.700 0.298 0.000 2.740 71 S HA 0.289 4.759 4.470 0.000 0.000 0.244 71 S C -1.522 173.049 174.600 -0.049 0.000 1.101 71 S CA -0.500 57.757 58.200 0.095 0.000 1.123 71 S CB -0.091 63.100 63.200 -0.015 0.000 1.012 71 S HN 0.498 nan 8.310 nan 0.000 0.491 72 W N 1.354 122.690 121.300 0.061 0.000 2.835 72 W HA 0.364 5.024 4.660 -0.000 0.000 0.326 72 W C -0.255 176.313 176.519 0.082 0.000 1.024 72 W CA -0.646 56.731 57.345 0.053 0.000 1.267 72 W CB 0.280 29.765 29.460 0.043 0.000 1.267 72 W HN -0.095 nan 8.180 nan 0.000 0.412 73 T N 4.939 119.620 114.554 0.212 0.000 2.899 73 T HA 0.380 4.730 4.350 0.000 0.000 0.295 73 T C 0.352 175.171 174.700 0.199 0.000 1.033 73 T CA -0.585 61.633 62.100 0.196 0.000 1.084 73 T CB 0.512 69.425 68.868 0.075 0.000 0.979 73 T HN 0.301 nan 8.240 nan 0.000 0.532 74 L N 2.145 123.473 121.223 0.176 0.000 2.469 74 L HA 0.760 5.100 4.340 0.000 0.000 0.253 74 L C 0.215 177.146 176.870 0.102 0.000 1.143 74 L CA -0.586 54.335 54.840 0.135 0.000 0.804 74 L CB -0.698 41.423 42.059 0.103 0.000 1.214 74 L HN 0.513 nan 8.230 nan 0.000 0.476 75 V N -1.311 118.653 119.914 0.082 0.000 5.945 75 V HA 0.497 4.617 4.120 0.000 0.000 0.105 75 V C 1.147 177.270 176.094 0.048 0.000 1.019 75 V CA -0.544 61.793 62.300 0.062 0.000 1.291 75 V CB -0.512 31.346 31.823 0.060 0.000 2.431 75 V HN 0.872 nan 8.190 nan 0.000 0.328 76 R N -0.158 120.367 120.500 0.042 0.000 2.995 76 R HA 0.460 4.800 4.340 0.000 0.000 0.287 76 R C -1.283 175.035 176.300 0.031 0.000 1.168 76 R CA 0.298 56.418 56.100 0.033 0.000 1.183 76 R CB 0.552 30.869 30.300 0.029 0.000 1.157 76 R HN 0.407 nan 8.270 nan 0.000 0.577 77 V N 0.695 120.623 119.914 0.024 0.000 3.012 77 V HA 0.387 4.507 4.120 0.000 0.000 0.307 77 V C -1.228 174.875 176.094 0.015 0.000 1.166 77 V CA -0.760 61.551 62.300 0.020 0.000 0.974 77 V CB 2.505 34.339 31.823 0.018 0.000 1.040 77 V HN 0.528 nan 8.190 nan 0.000 0.428 78 V N 1.870 121.791 119.914 0.012 0.000 2.668 78 V HA 0.680 4.800 4.120 0.000 0.000 0.304 78 V C -0.445 175.653 176.094 0.006 0.000 1.071 78 V CA -0.622 61.684 62.300 0.009 0.000 0.894 78 V CB 1.260 33.089 31.823 0.009 0.000 1.008 78 V HN 1.041 nan 8.190 nan 0.000 0.425 79 E N 2.534 122.738 120.200 0.006 0.000 8.964 79 E HA -0.195 4.155 4.350 0.000 0.000 0.468 79 E C -0.602 176.000 176.600 0.003 0.000 1.286 79 E CA 0.493 56.896 56.400 0.004 0.000 2.235 79 E CB -0.220 29.482 29.700 0.003 0.000 1.018 79 E HN 0.868 nan 8.360 nan 0.000 0.273 80 K N -1.204 119.198 120.400 0.002 0.000 2.604 80 K HA 0.310 4.630 4.320 0.000 0.000 0.201 80 K C -0.488 176.112 176.600 0.001 0.000 1.733 80 K CA 0.491 56.779 56.287 0.001 0.000 1.115 80 K CB 1.185 33.687 32.500 0.002 0.000 1.532 80 K HN 0.467 nan 8.250 nan 0.000 0.595 81 A N 1.724 124.544 122.820 0.001 0.000 2.347 81 A HA 0.580 4.900 4.320 0.000 0.000 0.287 81 A C -0.341 177.243 177.584 -0.000 0.000 1.199 81 A CA -0.239 51.798 52.037 0.001 0.000 0.851 81 A CB 0.386 19.387 19.000 0.001 0.000 1.118 81 A HN 0.020 nan 8.150 nan 0.000 0.525 82 V N 0.000 119.913 119.914 -0.001 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 82 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556