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 3e1c_1_J 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 0.000 176.623 176.600 0.038 0.000 0.988 3 K CA 0.000 56.305 56.287 0.030 0.000 0.838 3 K CB 0.000 32.511 32.500 0.019 0.000 1.064 4 I N -0.838 119.761 120.570 0.049 0.000 2.720 4 I HA 0.288 4.458 4.170 0.000 0.000 0.287 4 I C 1.013 177.189 176.117 0.098 0.000 1.090 4 I CA -0.471 60.873 61.300 0.074 0.000 1.384 4 I CB 0.780 38.828 38.000 0.080 0.000 1.420 4 I HN -0.104 nan 8.210 nan 0.000 0.575 5 R N 1.159 121.748 120.500 0.149 0.000 2.254 5 R HA 0.045 4.385 4.340 0.000 0.000 0.195 5 R C 0.061 176.463 176.300 0.170 0.000 0.957 5 R CA 0.873 57.080 56.100 0.178 0.000 1.024 5 R CB -0.127 30.318 30.300 0.240 0.000 0.952 5 R HN 1.005 nan 8.270 nan 0.000 0.484 6 T N 0.017 114.668 114.554 0.162 0.000 2.587 6 T HA -0.176 4.174 4.350 0.000 0.000 0.493 6 T C 0.011 174.726 174.700 0.025 0.000 0.797 6 T CA -0.031 62.120 62.100 0.085 0.000 2.583 6 T CB -1.120 67.783 68.868 0.059 0.000 1.650 6 T HN -0.058 nan 8.240 nan 0.000 0.477 7 L N 2.228 123.424 121.223 -0.045 0.000 2.439 7 L HA 0.304 4.644 4.340 0.000 0.000 0.261 7 L C 1.521 178.309 176.870 -0.137 0.000 1.153 7 L CA 0.023 54.786 54.840 -0.130 0.000 0.808 7 L CB 0.693 42.581 42.059 -0.286 0.000 1.126 7 L HN 0.745 nan 8.230 nan 0.000 0.460 8 Q N 1.022 120.738 119.800 -0.141 0.000 2.894 8 Q HA 0.186 4.526 4.340 0.000 0.000 0.358 8 Q C 0.609 176.532 176.000 -0.127 0.000 1.155 8 Q CA -0.280 55.448 55.803 -0.126 0.000 0.960 8 Q CB 0.205 28.861 28.738 -0.136 0.000 1.428 8 Q HN 0.761 nan 8.270 nan 0.000 0.437 9 G N 1.603 110.319 108.800 -0.140 0.000 2.439 9 G HA2 0.041 4.001 3.960 0.000 0.000 0.298 9 G HA3 0.041 4.001 3.960 0.000 0.000 0.298 9 G C 0.066 174.904 174.900 -0.103 0.000 1.044 9 G CA -0.522 44.493 45.100 -0.141 0.000 1.168 9 G HN 0.304 nan 8.290 nan 0.000 0.433 10 R N 2.037 122.483 120.500 -0.091 0.000 2.480 10 R HA -0.044 4.296 4.340 0.000 0.000 0.303 10 R C 0.076 176.337 176.300 -0.066 0.000 0.985 10 R CA -0.066 55.990 56.100 -0.072 0.000 1.051 10 R CB 0.872 31.133 30.300 -0.066 0.000 0.935 10 R HN 0.282 nan 8.270 nan 0.000 0.410 11 V N 6.080 125.960 119.914 -0.056 0.000 2.359 11 V HA -0.060 4.060 4.120 0.000 0.000 0.248 11 V C 1.545 177.612 176.094 -0.045 0.000 1.091 11 V CA 0.336 62.606 62.300 -0.051 0.000 1.103 11 V CB 0.240 32.038 31.823 -0.042 0.000 1.176 11 V HN 0.653 nan 8.190 nan 0.000 0.488 12 V N 1.346 121.231 119.914 -0.049 0.000 3.523 12 V HA 0.404 4.524 4.120 0.000 0.000 0.255 12 V C 0.682 176.753 176.094 -0.038 0.000 1.226 12 V CA 0.329 62.604 62.300 -0.041 0.000 1.092 12 V CB 0.469 32.269 31.823 -0.038 0.000 0.817 12 V HN 0.602 nan 8.190 nan 0.000 0.458 13 S N 0.458 116.129 115.700 -0.049 0.000 2.536 13 S HA 0.655 5.125 4.470 0.000 0.000 0.271 13 S C -1.632 172.933 174.600 -0.059 0.000 1.134 13 S CA -0.456 57.715 58.200 -0.049 0.000 0.897 13 S CB 2.462 65.632 63.200 -0.049 0.000 1.094 13 S HN 0.590 nan 8.310 nan 0.000 0.473 14 D N 0.517 120.889 120.400 -0.046 0.000 2.819 14 D HA 0.575 5.215 4.640 0.000 0.000 0.232 14 D C 0.066 176.345 176.300 -0.036 0.000 1.160 14 D CA -0.548 53.425 54.000 -0.045 0.000 0.858 14 D CB 1.697 42.477 40.800 -0.034 0.000 1.610 14 D HN 0.425 nan 8.370 nan 0.000 0.481 15 K N 1.943 122.321 120.400 -0.037 0.000 2.757 15 K HA 0.257 4.577 4.320 0.000 0.000 0.201 15 K C -0.139 176.446 176.600 -0.026 0.000 1.495 15 K CA -0.066 56.206 56.287 -0.026 0.000 1.090 15 K CB 0.336 32.823 32.500 -0.021 0.000 1.796 15 K HN 0.406 nan 8.250 nan 0.000 0.523 16 M N 1.533 121.112 119.600 -0.034 0.000 2.368 16 M HA 0.223 4.703 4.480 0.000 0.000 0.311 16 M C 0.783 177.059 176.300 -0.039 0.000 1.168 16 M CA -0.062 55.217 55.300 -0.036 0.000 1.044 16 M CB 1.074 33.645 32.600 -0.047 0.000 1.506 16 M HN 0.044 nan 8.290 nan 0.000 0.475 17 E N 0.986 121.162 120.200 -0.039 0.000 2.047 17 E HA -0.106 4.244 4.350 0.000 0.000 0.191 17 E C 0.189 176.767 176.600 -0.037 0.000 0.987 17 E CA 1.161 57.542 56.400 -0.032 0.000 0.799 17 E CB 0.028 29.714 29.700 -0.023 0.000 0.752 17 E HN 0.483 nan 8.360 nan 0.000 0.449 18 K N 0.816 121.169 120.400 -0.079 0.000 3.045 18 K HA 0.292 4.612 4.320 0.000 0.000 0.211 18 K C -0.827 175.650 176.600 -0.205 0.000 1.141 18 K CA -0.010 56.212 56.287 -0.107 0.000 1.036 18 K CB 1.287 33.712 32.500 -0.125 0.000 0.851 18 K HN -0.099 nan 8.250 nan 0.000 0.462 19 S N 0.990 116.630 115.700 -0.100 0.000 2.552 19 S HA 0.596 5.066 4.470 0.000 0.000 0.272 19 S C -0.825 173.744 174.600 -0.052 0.000 1.150 19 S CA -0.976 57.186 58.200 -0.063 0.000 0.849 19 S CB 1.954 65.102 63.200 -0.088 0.000 1.113 19 S HN 0.413 nan 8.310 nan 0.000 0.458 20 I N -2.108 118.428 120.570 -0.057 0.000 3.279 20 I HA 0.904 5.074 4.170 0.000 0.000 0.315 20 I C -1.854 174.168 176.117 -0.158 0.000 1.225 20 I CA -1.309 59.935 61.300 -0.093 0.000 0.947 20 I CB 1.806 39.774 38.000 -0.052 0.000 1.293 20 I HN 0.415 nan 8.210 nan 0.000 0.468 21 V N 2.450 122.264 119.914 -0.166 0.000 2.531 21 V HA 0.406 4.526 4.120 0.000 0.000 0.301 21 V C 0.379 176.410 176.094 -0.105 0.000 1.034 21 V CA -0.370 61.822 62.300 -0.179 0.000 0.865 21 V CB 1.434 33.112 31.823 -0.242 0.000 0.995 21 V HN 0.698 nan 8.190 nan 0.000 0.424 22 V N 1.243 121.099 119.914 -0.097 0.000 2.915 22 V HA 0.624 4.744 4.120 0.000 0.000 0.364 22 V C 0.875 176.910 176.094 -0.098 0.000 1.354 22 V CA -0.200 62.041 62.300 -0.099 0.000 1.213 22 V CB 0.414 32.166 31.823 -0.118 0.000 1.268 22 V HN 0.922 nan 8.190 nan 0.000 0.557 23 A N 2.498 125.279 122.820 -0.064 0.000 2.550 23 A HA 0.448 4.768 4.320 0.000 0.000 0.263 23 A C 0.148 177.708 177.584 -0.041 0.000 1.065 23 A CA 0.741 52.755 52.037 -0.038 0.000 0.786 23 A CB -0.773 18.226 19.000 -0.001 0.000 0.985 23 A HN 1.216 nan 8.150 nan 0.000 0.518 24 I N 0.073 120.615 120.570 -0.046 0.000 3.522 24 I HA 0.664 4.834 4.170 0.000 0.000 0.292 24 I C 0.140 176.262 176.117 0.009 0.000 1.147 24 I CA -1.689 59.591 61.300 -0.033 0.000 1.032 24 I CB 0.563 38.523 38.000 -0.067 0.000 1.337 24 I HN 0.605 nan 8.210 nan 0.000 0.496 25 E N 1.662 121.886 120.200 0.040 0.000 2.316 25 E HA 0.106 4.456 4.350 0.000 0.000 0.275 25 E C -0.301 176.383 176.600 0.140 0.000 1.029 25 E CA -0.516 55.947 56.400 0.105 0.000 0.871 25 E CB 0.755 30.556 29.700 0.169 0.000 1.022 25 E HN 0.625 nan 8.360 nan 0.000 0.418 26 R N 3.564 124.144 120.500 0.133 0.000 2.498 26 R HA -0.057 4.283 4.340 0.000 0.000 0.334 26 R C 0.041 176.447 176.300 0.178 0.000 1.106 26 R CA -0.053 56.130 56.100 0.139 0.000 0.995 26 R CB -0.497 29.863 30.300 0.100 0.000 0.989 26 R HN 0.592 nan 8.270 nan 0.000 0.455 27 F N 4.507 124.463 119.950 0.010 0.000 2.604 27 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 27 F C 0.473 176.223 175.800 -0.083 0.000 1.131 27 F CA 0.258 58.240 58.000 -0.031 0.000 1.457 27 F CB 0.431 39.442 39.000 0.018 0.000 1.095 27 F HN 0.135 nan 8.300 nan 0.000 0.574 28 V N 3.485 123.342 119.914 -0.095 0.000 2.393 28 V HA -0.040 4.080 4.120 0.000 0.000 0.257 28 V C 0.375 176.338 176.094 -0.219 0.000 1.040 28 V CA -0.290 61.904 62.300 -0.176 0.000 1.097 28 V CB -0.897 30.892 31.823 -0.057 0.000 1.101 28 V HN 0.077 nan 8.190 nan 0.000 0.479 29 K N 4.790 124.993 120.400 -0.328 0.000 2.187 29 K HA 0.331 4.651 4.320 0.000 0.000 0.247 29 K C 0.448 176.871 176.600 -0.295 0.000 1.019 29 K CA -0.153 55.898 56.287 -0.394 0.000 0.893 29 K CB 0.321 32.604 32.500 -0.363 0.000 1.025 29 K HN 0.902 nan 8.250 nan 0.000 0.500 30 H N -1.361 117.668 119.070 -0.068 0.000 2.855 30 H HA 0.385 4.941 4.556 0.000 0.000 0.363 30 H C -2.380 172.922 175.328 -0.043 0.000 1.185 30 H CA -2.450 53.569 56.048 -0.048 0.000 1.174 30 H CB 0.407 30.154 29.762 -0.024 0.000 1.857 30 H HN 0.400 nan 8.280 nan 0.000 0.565 31 P HA 0.215 nan 4.420 nan 0.000 0.266 31 P C -0.461 176.901 177.300 0.104 0.000 1.419 31 P CA 0.433 63.577 63.100 0.074 0.000 1.112 31 P CB 0.192 31.912 31.700 0.033 0.000 1.438 32 I N 1.357 122.007 120.570 0.133 0.000 3.660 32 I HA 0.265 4.435 4.170 0.000 0.000 0.287 32 I C 1.323 177.516 176.117 0.127 0.000 1.142 32 I CA -1.239 60.155 61.300 0.157 0.000 1.121 32 I CB 1.267 39.412 38.000 0.243 0.000 1.373 32 I HN -0.003 nan 8.210 nan 0.000 0.473 33 Y N 1.666 121.996 120.300 0.049 0.000 2.030 33 Y HA -0.022 4.528 4.550 0.000 0.000 0.274 33 Y C 1.449 177.367 175.900 0.030 0.000 1.153 33 Y CA 2.515 60.637 58.100 0.036 0.000 1.115 33 Y CB -0.177 38.306 38.460 0.038 0.000 0.969 33 Y HN 0.610 nan 8.280 nan 0.000 0.488 34 G N -1.278 107.548 108.800 0.042 0.000 3.784 34 G HA2 0.003 3.963 3.960 0.000 0.000 0.220 34 G HA3 0.003 3.963 3.960 0.000 0.000 0.220 34 G C -0.206 174.751 174.900 0.096 0.000 0.895 34 G CA -0.437 44.640 45.100 -0.039 0.000 0.939 34 G HN 0.106 nan 8.290 nan 0.000 0.708 35 K N -0.211 120.298 120.400 0.181 0.000 2.303 35 K HA 0.679 4.999 4.320 0.000 0.000 0.233 35 K C -0.407 176.298 176.600 0.175 0.000 1.046 35 K CA -1.202 55.200 56.287 0.191 0.000 0.895 35 K CB 0.822 33.449 32.500 0.212 0.000 1.220 35 K HN 0.000 nan 8.250 nan 0.000 0.470 36 F N 0.805 120.799 119.950 0.073 0.000 2.539 36 F HA 0.031 4.558 4.527 -0.000 0.000 0.340 36 F C 1.234 177.070 175.800 0.060 0.000 1.185 36 F CA -0.168 57.873 58.000 0.069 0.000 1.333 36 F CB 0.389 39.426 39.000 0.062 0.000 1.152 36 F HN 0.334 nan 8.300 nan 0.000 0.602 37 I N 5.192 125.729 120.570 -0.055 0.000 2.397 37 I HA 0.037 4.207 4.170 0.000 0.000 0.291 37 I C -0.474 175.758 176.117 0.193 0.000 1.125 37 I CA 0.195 61.487 61.300 -0.014 0.000 1.961 37 I CB -1.123 36.744 38.000 -0.221 0.000 1.508 37 I HN 0.160 nan 8.210 nan 0.000 0.886 38 K N 6.244 126.773 120.400 0.215 0.000 2.184 38 K HA 0.376 4.696 4.320 0.000 0.000 0.259 38 K C -0.470 176.206 176.600 0.128 0.000 1.119 38 K CA -0.165 56.236 56.287 0.190 0.000 0.991 38 K CB 0.137 32.735 32.500 0.163 0.000 1.522 38 K HN 0.495 nan 8.250 nan 0.000 0.405 39 R N 0.617 121.188 120.500 0.118 0.000 2.563 39 R HA 0.096 4.436 4.340 0.000 0.000 0.262 39 R C -0.584 175.769 176.300 0.089 0.000 1.128 39 R CA -0.261 55.896 56.100 0.096 0.000 0.969 39 R CB 0.973 31.338 30.300 0.109 0.000 1.251 39 R HN 0.509 nan 8.270 nan 0.000 0.442 40 T N -0.027 114.569 114.554 0.071 0.000 2.828 40 T HA 0.387 4.737 4.350 0.000 0.000 0.290 40 T C 0.017 174.756 174.700 0.066 0.000 1.019 40 T CA -0.238 61.898 62.100 0.060 0.000 1.031 40 T CB 1.640 70.535 68.868 0.046 0.000 1.001 40 T HN 0.455 nan 8.240 nan 0.000 0.531 41 T N -0.177 114.413 114.554 0.060 0.000 2.956 41 T HA 0.362 4.712 4.350 0.000 0.000 0.312 41 T C -0.629 174.116 174.700 0.074 0.000 1.151 41 T CA -0.867 61.276 62.100 0.073 0.000 1.024 41 T CB 1.465 70.383 68.868 0.083 0.000 1.140 41 T HN 0.814 nan 8.240 nan 0.000 0.473 42 K N 4.915 125.382 120.400 0.111 0.000 2.737 42 K HA 0.283 4.603 4.320 0.000 0.000 0.251 42 K C 0.015 176.774 176.600 0.264 0.000 1.280 42 K CA -0.241 56.150 56.287 0.173 0.000 1.219 42 K CB -0.646 31.937 32.500 0.138 0.000 1.587 42 K HN 0.563 nan 8.250 nan 0.000 0.279 43 L N 4.430 125.731 121.223 0.130 0.000 2.451 43 L HA 0.065 4.405 4.340 0.000 0.000 0.272 43 L C 0.340 177.282 176.870 0.120 0.000 1.258 43 L CA -0.081 54.775 54.840 0.028 0.000 1.132 43 L CB -0.591 41.297 42.059 -0.286 0.000 1.361 43 L HN 0.324 nan 8.230 nan 0.000 0.438 44 H N 1.837 120.993 119.070 0.143 0.000 2.767 44 H HA 0.256 4.812 4.556 0.000 0.000 0.316 44 H C -0.449 175.021 175.328 0.237 0.000 1.059 44 H CA -0.386 55.751 56.048 0.148 0.000 1.461 44 H CB 1.508 31.351 29.762 0.135 0.000 1.475 44 H HN 0.191 nan 8.280 nan 0.000 0.531 45 V N 4.375 124.404 119.914 0.192 0.000 2.531 45 V HA -0.037 4.083 4.120 0.000 0.000 0.301 45 V C 0.441 176.661 176.094 0.211 0.000 1.034 45 V CA -0.872 61.563 62.300 0.225 0.000 0.865 45 V CB 1.563 33.459 31.823 0.122 0.000 0.995 45 V HN 0.778 nan 8.190 nan 0.000 0.424 46 H N 3.533 122.677 119.070 0.124 0.000 3.460 46 H HA 0.091 4.647 4.556 0.000 0.000 0.238 46 H C 0.377 175.738 175.328 0.055 0.000 1.752 46 H CA -0.210 55.884 56.048 0.076 0.000 1.503 46 H CB -0.541 29.262 29.762 0.068 0.000 1.830 46 H HN 0.847 nan 8.280 nan 0.000 0.614 47 D N 1.393 121.921 120.400 0.214 0.000 2.622 47 D HA -0.152 4.488 4.640 0.000 0.000 0.227 47 D C 1.195 177.632 176.300 0.229 0.000 1.159 47 D CA 1.049 55.141 54.000 0.153 0.000 0.865 47 D CB 0.672 41.511 40.800 0.066 0.000 1.207 47 D HN 0.750 nan 8.370 nan 0.000 0.492 48 E N 0.770 121.053 120.200 0.139 0.000 2.576 48 E HA 0.047 4.397 4.350 0.000 0.000 0.214 48 E C 0.221 176.858 176.600 0.062 0.000 0.859 48 E CA -0.197 56.274 56.400 0.119 0.000 1.399 48 E CB 0.266 30.037 29.700 0.118 0.000 1.374 48 E HN 0.403 nan 8.360 nan 0.000 0.718 49 N N 0.740 119.467 118.700 0.045 0.000 2.171 49 N HA 0.087 4.827 4.740 0.000 0.000 0.212 49 N C 0.218 175.739 175.510 0.019 0.000 1.184 49 N CA 0.116 53.182 53.050 0.028 0.000 0.888 49 N CB 0.210 38.710 38.487 0.022 0.000 1.038 49 N HN 0.172 nan 8.380 nan 0.000 0.517 50 N N 1.454 120.165 118.700 0.018 0.000 2.707 50 N HA -0.295 4.445 4.740 0.000 0.000 0.245 50 N C 0.676 176.187 175.510 0.002 0.000 1.103 50 N CA 1.196 54.250 53.050 0.008 0.000 0.882 50 N CB -0.241 38.248 38.487 0.004 0.000 1.160 50 N HN 0.617 nan 8.380 nan 0.000 0.587 51 E N -0.184 120.018 120.200 0.003 0.000 2.331 51 E HA -0.186 4.164 4.350 0.000 0.000 0.199 51 E C 2.094 178.691 176.600 -0.005 0.000 1.008 51 E CA 1.479 57.879 56.400 -0.001 0.000 0.843 51 E CB -0.528 29.173 29.700 0.001 0.000 0.761 51 E HN 0.721 nan 8.360 nan 0.000 0.507 52 C N -1.030 118.266 119.300 -0.007 0.000 2.514 52 C HA 0.480 4.940 4.460 0.000 0.000 0.271 52 C C 2.062 177.042 174.990 -0.017 0.000 1.399 52 C CA -0.181 58.829 59.018 -0.014 0.000 1.765 52 C CB -0.832 26.899 27.740 -0.016 0.000 1.893 52 C HN 0.619 nan 8.230 nan 0.000 0.531 53 G N 1.857 110.649 108.800 -0.014 0.000 2.879 53 G HA2 -0.465 3.495 3.960 0.000 0.000 0.353 53 G HA3 -0.465 3.495 3.960 0.000 0.000 0.353 53 G C 0.779 175.667 174.900 -0.021 0.000 1.182 53 G CA 1.538 46.629 45.100 -0.016 0.000 0.957 53 G HN 0.934 nan 8.290 nan 0.000 0.587 54 I N -0.814 119.743 120.570 -0.021 0.000 4.578 54 I HA 0.453 4.623 4.170 0.000 0.000 0.312 54 I C 2.199 178.301 176.117 -0.025 0.000 1.224 54 I CA 1.381 62.667 61.300 -0.023 0.000 1.318 54 I CB 0.374 38.362 38.000 -0.020 0.000 1.388 54 I HN 0.533 nan 8.210 nan 0.000 0.461 55 G N 0.362 109.148 108.800 -0.024 0.000 2.939 55 G HA2 0.119 4.079 3.960 0.000 0.000 0.216 55 G HA3 0.119 4.079 3.960 0.000 0.000 0.216 55 G C 0.293 175.175 174.900 -0.029 0.000 1.125 55 G CA -0.125 44.959 45.100 -0.026 0.000 0.766 55 G HN 0.207 nan 8.290 nan 0.000 0.541 56 D N 0.115 120.497 120.400 -0.030 0.000 2.377 56 D HA 0.344 4.984 4.640 0.000 0.000 0.245 56 D C -0.446 175.830 176.300 -0.041 0.000 1.196 56 D CA 0.244 54.225 54.000 -0.032 0.000 0.962 56 D CB 2.356 43.140 40.800 -0.027 0.000 1.127 56 D HN -0.144 nan 8.370 nan 0.000 0.471 57 V N 1.719 121.607 119.914 -0.043 0.000 2.376 57 V HA 0.178 4.298 4.120 0.000 0.000 0.287 57 V C 0.433 176.497 176.094 -0.050 0.000 1.015 57 V CA -0.794 61.474 62.300 -0.053 0.000 0.834 57 V CB 1.342 33.129 31.823 -0.059 0.000 1.001 57 V HN 0.353 nan 8.190 nan 0.000 0.428 58 V N 1.761 121.641 119.914 -0.056 0.000 3.036 58 V HA 0.641 4.761 4.120 0.000 0.000 0.308 58 V C -0.032 176.028 176.094 -0.057 0.000 1.070 58 V CA -0.617 61.654 62.300 -0.049 0.000 1.056 58 V CB 1.621 33.417 31.823 -0.044 0.000 1.084 58 V HN 0.941 nan 8.190 nan 0.000 0.471 59 E N 2.117 122.293 120.200 -0.040 0.000 2.166 59 E HA 0.643 4.993 4.350 0.000 0.000 0.275 59 E C -0.748 175.837 176.600 -0.025 0.000 0.941 59 E CA -0.844 55.533 56.400 -0.038 0.000 0.784 59 E CB 1.632 31.323 29.700 -0.015 0.000 1.115 59 E HN 0.876 nan 8.360 nan 0.000 0.399 60 I N 1.537 122.080 120.570 -0.044 0.000 2.603 60 I HA 0.637 4.807 4.170 0.000 0.000 0.300 60 I C -0.897 175.316 176.117 0.161 0.000 1.017 60 I CA -1.155 60.153 61.300 0.014 0.000 1.098 60 I CB 1.826 39.761 38.000 -0.108 0.000 1.279 60 I HN 0.549 nan 8.210 nan 0.000 0.437 61 R N 2.548 123.226 120.500 0.297 0.000 2.740 61 R HA 0.502 4.842 4.340 0.000 0.000 0.282 61 R C -1.202 175.307 176.300 0.349 0.000 0.969 61 R CA -0.737 55.574 56.100 0.351 0.000 0.918 61 R CB 1.456 31.859 30.300 0.171 0.000 1.175 61 R HN 0.612 nan 8.270 nan 0.000 0.464 62 E N 1.600 121.886 120.200 0.143 0.000 2.905 62 E HA -0.008 4.342 4.350 0.000 0.000 0.240 62 E C -0.611 175.923 176.600 -0.110 0.000 0.990 62 E CA 0.405 56.697 56.400 -0.179 0.000 0.954 62 E CB -0.066 29.515 29.700 -0.200 0.000 0.908 62 E HN 0.473 nan 8.360 nan 0.000 0.532 63 C N 2.314 121.517 119.300 -0.162 0.000 3.318 63 C HA 0.457 4.917 4.460 0.000 0.000 0.329 63 C C 0.056 174.973 174.990 -0.122 0.000 1.449 63 C CA -1.060 57.898 59.018 -0.101 0.000 1.397 63 C CB 1.629 29.343 27.740 -0.044 0.000 1.810 63 C HN 0.859 nan 8.230 nan 0.000 0.449 64 R N 2.379 122.832 120.500 -0.078 0.000 2.486 64 R HA 0.043 4.383 4.340 0.000 0.000 0.303 64 R C -2.026 174.249 176.300 -0.042 0.000 0.958 64 R CA -0.100 55.964 56.100 -0.059 0.000 1.077 64 R CB 0.324 30.601 30.300 -0.038 0.000 0.921 64 R HN 0.442 nan 8.270 nan 0.000 0.406 65 P HA -0.003 nan 4.420 nan 0.000 0.249 65 P C 0.272 177.582 177.300 0.016 0.000 1.737 65 P CA 0.196 63.291 63.100 -0.009 0.000 1.128 65 P CB 0.194 31.877 31.700 -0.027 0.000 1.942 66 L N 0.811 122.060 121.223 0.042 0.000 2.349 66 L HA -0.108 4.232 4.340 0.000 0.000 0.220 66 L C 1.347 178.246 176.870 0.049 0.000 1.130 66 L CA 1.059 55.928 54.840 0.048 0.000 0.791 66 L CB -0.562 41.544 42.059 0.078 0.000 0.918 66 L HN 0.393 nan 8.230 nan 0.000 0.444 67 S N -2.444 113.288 115.700 0.054 0.000 2.625 67 S HA 0.268 4.738 4.470 0.000 0.000 0.271 67 S C -0.595 174.026 174.600 0.036 0.000 1.161 67 S CA -1.162 57.062 58.200 0.039 0.000 0.820 67 S CB 1.535 64.759 63.200 0.041 0.000 1.137 67 S HN 0.038 nan 8.310 nan 0.000 0.470 68 K N 0.837 121.249 120.400 0.020 0.000 2.401 68 K HA -0.066 4.254 4.320 0.000 0.000 0.267 68 K C 0.600 177.189 176.600 -0.019 0.000 1.140 68 K CA 1.439 57.724 56.287 -0.004 0.000 1.199 68 K CB -0.772 31.721 32.500 -0.011 0.000 0.822 68 K HN 0.867 nan 8.250 nan 0.000 0.488 69 T N 2.192 116.729 114.554 -0.028 0.000 8.547 69 T HA -0.246 4.104 4.350 0.000 0.000 0.354 69 T C 0.178 174.917 174.700 0.065 0.000 1.814 69 T CA 2.054 64.138 62.100 -0.027 0.000 2.663 69 T CB -0.652 68.146 68.868 -0.117 0.000 2.776 69 T HN 0.765 nan 8.240 nan 0.000 1.256 70 K N 1.086 121.554 120.400 0.114 0.000 2.307 70 K HA 0.393 4.713 4.320 0.000 0.000 0.240 70 K C 1.216 177.903 176.600 0.145 0.000 1.214 70 K CA 0.228 56.644 56.287 0.215 0.000 1.149 70 K CB -0.025 32.613 32.500 0.230 0.000 1.668 70 K HN 0.212 nan 8.250 nan 0.000 0.314 71 S N 1.554 117.288 115.700 0.057 0.000 2.377 71 S HA -0.012 4.458 4.470 0.000 0.000 0.223 71 S C 0.080 174.663 174.600 -0.028 0.000 1.030 71 S CA 0.551 58.688 58.200 -0.105 0.000 0.970 71 S CB -0.043 62.896 63.200 -0.436 0.000 0.830 71 S HN 0.477 nan 8.310 nan 0.000 0.473 72 W N 2.406 123.749 121.300 0.072 0.000 2.184 72 W HA 0.406 5.066 4.660 -0.000 0.000 0.338 72 W C 0.644 177.191 176.519 0.047 0.000 1.257 72 W CA -0.539 56.837 57.345 0.053 0.000 1.243 72 W CB 0.306 29.800 29.460 0.058 0.000 1.122 72 W HN -0.023 nan 8.180 nan 0.000 0.585 73 T N -0.575 114.151 114.554 0.288 0.000 2.908 73 T HA 0.704 5.054 4.350 0.000 0.000 0.290 73 T C -0.516 174.268 174.700 0.140 0.000 1.034 73 T CA -1.030 61.165 62.100 0.159 0.000 1.010 73 T CB 0.991 69.904 68.868 0.075 0.000 1.068 73 T HN 0.312 nan 8.240 nan 0.000 0.481 74 L N 1.589 122.864 121.223 0.087 0.000 2.475 74 L HA 0.492 4.832 4.340 0.000 0.000 0.253 74 L C 0.854 177.751 176.870 0.045 0.000 1.198 74 L CA -0.506 54.368 54.840 0.057 0.000 0.814 74 L CB 0.771 42.854 42.059 0.040 0.000 1.134 74 L HN 0.651 nan 8.230 nan 0.000 0.478 75 V N -0.851 119.081 119.914 0.029 0.000 3.449 75 V HA 0.307 4.427 4.120 0.000 0.000 0.208 75 V C -0.260 175.841 176.094 0.013 0.000 1.269 75 V CA 0.128 62.442 62.300 0.023 0.000 1.301 75 V CB 0.677 32.517 31.823 0.028 0.000 1.306 75 V HN 0.968 nan 8.190 nan 0.000 0.531 76 R N -0.803 119.700 120.500 0.005 0.000 2.829 76 R HA 0.639 4.979 4.340 0.000 0.000 0.267 76 R C -1.660 174.634 176.300 -0.010 0.000 1.051 76 R CA -0.572 55.527 56.100 -0.001 0.000 0.927 76 R CB 1.227 31.527 30.300 -0.000 0.000 1.292 76 R HN -0.121 nan 8.270 nan 0.000 0.445 77 V N 2.368 122.275 119.914 -0.012 0.000 2.353 77 V HA 0.146 4.266 4.120 0.000 0.000 0.264 77 V C 0.883 176.965 176.094 -0.020 0.000 1.049 77 V CA -0.422 61.867 62.300 -0.018 0.000 0.896 77 V CB 1.101 32.915 31.823 -0.015 0.000 1.025 77 V HN 0.683 nan 8.190 nan 0.000 0.475 78 V N 3.559 123.457 119.914 -0.027 0.000 2.379 78 V HA 0.013 4.133 4.120 0.000 0.000 0.245 78 V C 0.984 177.060 176.094 -0.031 0.000 1.044 78 V CA 1.392 63.674 62.300 -0.030 0.000 1.036 78 V CB -0.084 31.715 31.823 -0.040 0.000 0.664 78 V HN 0.872 nan 8.190 nan 0.000 0.453 79 E N -0.083 120.096 120.200 -0.034 0.000 2.260 79 E HA 0.272 4.622 4.350 0.000 0.000 0.266 79 E C -0.847 175.735 176.600 -0.030 0.000 0.887 79 E CA -0.530 55.850 56.400 -0.033 0.000 0.777 79 E CB 1.283 30.958 29.700 -0.041 0.000 1.205 79 E HN 0.266 nan 8.360 nan 0.000 0.414 80 K N 2.649 123.034 120.400 -0.025 0.000 2.166 80 K HA 0.166 4.486 4.320 0.000 0.000 0.273 80 K C 0.485 177.073 176.600 -0.021 0.000 1.095 80 K CA 0.710 56.984 56.287 -0.021 0.000 0.985 80 K CB 0.409 32.898 32.500 -0.017 0.000 1.172 80 K HN 0.728 nan 8.250 nan 0.000 0.401 81 A N 1.094 123.901 122.820 -0.022 0.000 3.408 81 A HA -0.205 4.115 4.320 0.000 0.000 0.269 81 A C 0.312 177.883 177.584 -0.022 0.000 1.124 81 A CA 1.685 53.710 52.037 -0.021 0.000 0.999 81 A CB -1.551 17.439 19.000 -0.017 0.000 1.067 81 A HN 0.528 nan 8.150 nan 0.000 0.815 82 V N 0.000 119.900 119.914 -0.024 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 82 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556