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 1ufl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGXXX XXXXXXXGTT DATA SEQUENCE VKMELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEEDE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 K N 0.935 121.308 120.400 -0.046 0.000 2.556 2 K HA 0.724 5.044 4.320 0.000 0.000 0.274 2 K C -1.905 174.701 176.600 0.009 0.000 0.966 2 K CA -0.755 55.523 56.287 -0.015 0.000 0.865 2 K CB 2.834 35.325 32.500 -0.015 0.000 1.444 2 K HN 0.640 nan 8.250 nan 0.000 0.433 3 L N 2.561 123.800 121.223 0.026 0.000 2.343 3 L HA 0.520 4.860 4.340 0.000 0.000 0.278 3 L C -1.036 175.872 176.870 0.062 0.000 0.996 3 L CA -0.360 54.505 54.840 0.041 0.000 0.831 3 L CB 0.855 42.933 42.059 0.032 0.000 1.232 3 L HN 0.533 nan 8.230 nan 0.000 0.413 4 I N 5.954 126.569 120.570 0.075 0.000 2.297 4 I HA 0.278 4.448 4.170 0.000 0.000 0.291 4 I C -0.488 175.696 176.117 0.112 0.000 1.033 4 I CA -0.673 60.684 61.300 0.096 0.000 1.253 4 I CB 1.389 39.440 38.000 0.085 0.000 1.396 4 I HN 0.231 nan 8.210 nan 0.000 0.476 5 V N 6.788 126.800 119.914 0.164 0.000 2.318 5 V HA 0.450 4.571 4.120 0.000 0.000 0.271 5 V C 0.547 176.776 176.094 0.224 0.000 1.030 5 V CA -0.402 62.010 62.300 0.186 0.000 0.844 5 V CB 1.088 33.022 31.823 0.184 0.000 1.015 5 V HN 0.816 nan 8.190 nan 0.000 0.460 6 A N 7.087 129.988 122.820 0.135 0.000 2.276 6 A HA 0.789 5.109 4.320 0.000 0.000 0.316 6 A C -0.485 177.155 177.584 0.092 0.000 1.229 6 A CA -0.448 51.644 52.037 0.093 0.000 0.851 6 A CB 0.442 19.473 19.000 0.052 0.000 1.165 6 A HN 0.588 nan 8.150 nan 0.000 0.513 7 I N 4.944 125.563 120.570 0.082 0.000 2.412 7 I HA 0.284 4.454 4.170 0.000 0.000 0.279 7 I C 0.245 176.383 176.117 0.034 0.000 1.063 7 I CA -0.334 61.012 61.300 0.077 0.000 1.193 7 I CB 0.245 38.315 38.000 0.116 0.000 1.370 7 I HN 0.470 nan 8.210 nan 0.000 0.479 8 V N 4.069 123.999 119.914 0.027 0.000 2.994 8 V HA 0.642 4.762 4.120 0.000 0.000 0.318 8 V C 0.447 176.550 176.094 0.014 0.000 1.085 8 V CA -1.259 61.047 62.300 0.010 0.000 0.998 8 V CB 1.671 33.493 31.823 -0.002 0.000 1.063 8 V HN 0.565 nan 8.190 nan 0.000 0.447 9 R N 2.219 122.722 120.500 0.006 0.000 2.489 9 R HA 0.228 4.568 4.340 0.000 0.000 0.287 9 R C -1.790 174.516 176.300 0.010 0.000 1.053 9 R CA -0.990 55.117 56.100 0.011 0.000 1.036 9 R CB 0.525 30.826 30.300 0.003 0.000 0.966 9 R HN 0.583 nan 8.270 nan 0.000 0.432 10 P HA -0.258 nan 4.420 nan 0.000 0.216 10 P C 0.775 178.078 177.300 0.005 0.000 1.150 10 P CA 1.253 64.361 63.100 0.013 0.000 0.843 10 P CB 0.162 31.872 31.700 0.018 0.000 0.787 11 E N -0.003 120.199 120.200 0.004 0.000 2.209 11 E HA -0.190 4.160 4.350 0.000 0.000 0.196 11 E C 1.235 177.830 176.600 -0.009 0.000 0.993 11 E CA 1.245 57.645 56.400 -0.001 0.000 0.819 11 E CB -0.756 28.944 29.700 0.001 0.000 0.745 11 E HN 0.263 nan 8.360 nan 0.000 0.477 12 K N 0.385 120.777 120.400 -0.012 0.000 2.358 12 K HA 0.139 4.460 4.320 0.000 0.000 0.197 12 K C 1.871 178.451 176.600 -0.033 0.000 1.025 12 K CA -0.188 56.085 56.287 -0.023 0.000 1.104 12 K CB 0.075 32.561 32.500 -0.023 0.000 0.855 12 K HN 0.092 nan 8.250 nan 0.000 0.531 13 L N 2.368 123.576 121.223 -0.026 0.000 2.043 13 L HA -0.208 4.132 4.340 0.000 0.000 0.212 13 L C 1.905 178.738 176.870 -0.062 0.000 1.075 13 L CA 1.835 56.655 54.840 -0.035 0.000 0.752 13 L CB -0.633 41.417 42.059 -0.015 0.000 0.891 13 L HN 0.261 nan 8.230 nan 0.000 0.432 14 N N -0.298 118.372 118.700 -0.051 0.000 2.084 14 N HA -0.240 4.500 4.740 0.000 0.000 0.190 14 N C 1.746 177.198 175.510 -0.096 0.000 1.030 14 N CA 1.981 54.993 53.050 -0.063 0.000 0.849 14 N CB -0.041 38.425 38.487 -0.034 0.000 1.012 14 N HN 0.603 nan 8.380 nan 0.000 0.423 15 E N 0.025 120.178 120.200 -0.078 0.000 2.077 15 E HA -0.104 4.246 4.350 0.000 0.000 0.193 15 E C 2.121 178.648 176.600 -0.121 0.000 0.989 15 E CA 0.970 57.321 56.400 -0.083 0.000 0.800 15 E CB 0.075 29.742 29.700 -0.056 0.000 0.746 15 E HN 0.164 nan 8.360 nan 0.000 0.452 16 V N 1.538 121.381 119.914 -0.119 0.000 2.407 16 V HA -0.244 3.876 4.120 0.000 0.000 0.248 16 V C 2.246 178.183 176.094 -0.261 0.000 1.055 16 V CA 1.409 63.626 62.300 -0.138 0.000 1.049 16 V CB -0.384 31.382 31.823 -0.095 0.000 0.662 16 V HN 0.283 nan 8.190 nan 0.000 0.455 17 L N -0.781 120.243 121.223 -0.332 0.000 2.156 17 L HA -0.128 4.213 4.340 0.000 0.000 0.208 17 L C 2.539 178.834 176.870 -0.957 0.000 1.095 17 L CA 1.428 55.850 54.840 -0.695 0.000 0.770 17 L CB -0.459 41.333 42.059 -0.444 0.000 0.914 17 L HN 0.299 nan 8.230 nan 0.000 0.439 18 K N -0.023 120.118 120.400 -0.432 0.000 2.076 18 K HA -0.037 4.283 4.320 0.000 0.000 0.204 18 K C 2.233 178.720 176.600 -0.188 0.000 1.051 18 K CA 1.122 57.261 56.287 -0.246 0.000 0.949 18 K CB -0.125 32.310 32.500 -0.107 0.000 0.726 18 K HN 0.217 nan 8.250 nan 0.000 0.443 19 A N 1.279 123.991 122.820 -0.180 0.000 1.969 19 A HA -0.090 4.230 4.320 0.000 0.000 0.218 19 A C 1.999 179.533 177.584 -0.085 0.000 1.169 19 A CA 1.165 53.141 52.037 -0.102 0.000 0.635 19 A CB -0.500 18.451 19.000 -0.083 0.000 0.810 19 A HN 0.153 nan 8.150 nan 0.000 0.445 20 L N -1.837 119.279 121.223 -0.179 0.000 2.395 20 L HA 0.019 4.360 4.340 0.000 0.000 0.218 20 L C 2.007 179.019 176.870 0.238 0.000 1.130 20 L CA 0.619 55.435 54.840 -0.040 0.000 0.826 20 L CB -0.320 41.682 42.059 -0.096 0.000 0.941 20 L HN 0.469 nan 8.230 nan 0.000 0.451 21 F N -0.783 119.157 119.950 -0.016 0.000 2.530 21 F HA 0.006 4.533 4.527 0.000 0.000 0.292 21 F C 2.231 178.013 175.800 -0.030 0.000 1.109 21 F CA -0.158 57.828 58.000 -0.024 0.000 1.450 21 F CB 0.160 39.150 39.000 -0.016 0.000 1.114 21 F HN 0.062 nan 8.300 nan 0.000 0.560 22 Q N 0.535 120.424 119.800 0.148 0.000 2.472 22 Q HA 0.061 4.401 4.340 0.000 0.000 0.208 22 Q C 1.458 177.484 176.000 0.044 0.000 0.958 22 Q CA 0.569 56.414 55.803 0.071 0.000 0.932 22 Q CB 0.175 28.935 28.738 0.037 0.000 1.007 22 Q HN 0.282 nan 8.270 nan 0.000 0.508 23 A N 0.889 123.743 122.820 0.056 0.000 2.500 23 A HA 0.091 4.411 4.320 0.000 0.000 0.267 23 A C -0.509 177.071 177.584 -0.006 0.000 1.290 23 A CA -0.319 51.733 52.037 0.024 0.000 0.928 23 A CB 0.352 19.371 19.000 0.031 0.000 1.066 23 A HN 0.160 nan 8.150 nan 0.000 0.516 24 E N -0.402 119.798 120.200 0.001 0.000 2.560 24 E HA -0.144 4.206 4.350 0.000 0.000 0.158 24 E C -0.982 175.557 176.600 -0.102 0.000 1.709 24 E CA 0.884 57.240 56.400 -0.074 0.000 0.653 24 E CB -1.827 27.779 29.700 -0.156 0.000 1.090 24 E HN 0.340 nan 8.360 nan 0.000 0.355 25 V N 2.483 122.409 119.914 0.021 0.000 2.567 25 V HA 0.438 4.558 4.120 0.000 0.000 0.298 25 V C 0.663 176.783 176.094 0.043 0.000 1.047 25 V CA -0.535 61.798 62.300 0.055 0.000 0.880 25 V CB 1.874 33.794 31.823 0.163 0.000 1.009 25 V HN 0.548 nan 8.190 nan 0.000 0.429 26 R N 2.928 123.407 120.500 -0.034 0.000 3.412 26 R HA 0.835 5.176 4.340 0.000 0.000 0.216 26 R C 1.297 177.603 176.300 0.010 0.000 1.677 26 R CA 0.059 56.108 56.100 -0.086 0.000 0.931 26 R CB 0.036 30.256 30.300 -0.133 0.000 2.019 26 R HN 1.033 nan 8.270 nan 0.000 0.537 27 G N 0.649 109.447 108.800 -0.004 0.000 2.391 27 G HA2 -0.365 3.596 3.960 0.000 0.000 0.261 27 G HA3 -0.365 3.596 3.960 0.000 0.000 0.261 27 G C 0.351 175.284 174.900 0.054 0.000 0.985 27 G CA 1.067 46.185 45.100 0.030 0.000 0.638 27 G HN 0.628 nan 8.290 nan 0.000 0.562 28 L N 0.858 122.129 121.223 0.080 0.000 2.554 28 L HA 0.445 4.785 4.340 0.000 0.000 0.293 28 L C 0.402 177.324 176.870 0.087 0.000 1.252 28 L CA 1.263 56.167 54.840 0.107 0.000 0.862 28 L CB 0.685 42.849 42.059 0.176 0.000 1.113 28 L HN 0.248 nan 8.230 nan 0.000 0.510 29 T N 4.985 119.586 114.554 0.079 0.000 2.912 29 T HA 0.673 5.024 4.350 0.000 0.000 0.299 29 T C -0.975 173.762 174.700 0.062 0.000 1.052 29 T CA -0.609 61.529 62.100 0.064 0.000 0.996 29 T CB 1.058 69.957 68.868 0.050 0.000 1.070 29 T HN 0.610 nan 8.240 nan 0.000 0.465 30 L N 1.683 122.940 121.223 0.056 0.000 2.403 30 L HA 1.050 5.390 4.340 0.000 0.000 0.253 30 L C -0.410 176.485 176.870 0.041 0.000 1.045 30 L CA -0.918 53.952 54.840 0.050 0.000 0.845 30 L CB 1.462 43.553 42.059 0.053 0.000 1.447 30 L HN 0.736 nan 8.230 nan 0.000 0.411 31 S N -1.296 114.427 115.700 0.038 0.000 2.661 31 S HA 0.717 5.187 4.470 0.000 0.000 0.268 31 S C -1.258 173.363 174.600 0.033 0.000 1.162 31 S CA -1.230 56.990 58.200 0.033 0.000 0.817 31 S CB 1.525 64.742 63.200 0.029 0.000 1.141 31 S HN 0.751 nan 8.310 nan 0.000 0.477 32 R N 0.819 121.337 120.500 0.030 0.000 2.312 32 R HA 0.734 5.074 4.340 0.000 0.000 0.311 32 R C -0.407 175.913 176.300 0.034 0.000 1.004 32 R CA -0.474 55.645 56.100 0.032 0.000 0.902 32 R CB 1.318 31.634 30.300 0.026 0.000 1.073 32 R HN 0.810 nan 8.270 nan 0.000 0.457 33 V N -0.304 119.635 119.914 0.042 0.000 3.130 33 V HA 0.553 4.673 4.120 0.000 0.000 0.310 33 V C -1.066 175.063 176.094 0.059 0.000 1.158 33 V CA -1.164 61.164 62.300 0.048 0.000 1.029 33 V CB 2.575 34.429 31.823 0.053 0.000 1.057 33 V HN 0.598 nan 8.190 nan 0.000 0.436 34 Q N 1.280 121.122 119.800 0.069 0.000 2.353 34 Q HA 0.628 4.968 4.340 0.000 0.000 0.268 34 Q C 0.007 176.081 176.000 0.124 0.000 1.045 34 Q CA -0.206 55.650 55.803 0.088 0.000 0.811 34 Q CB 1.855 30.636 28.738 0.071 0.000 1.305 34 Q HN 1.236 nan 8.270 nan 0.000 0.447 35 G N 1.227 110.119 108.800 0.154 0.000 2.503 35 G HA2 0.351 4.311 3.960 0.000 0.000 0.257 35 G HA3 0.351 4.311 3.960 0.000 0.000 0.257 35 G C -0.750 174.291 174.900 0.237 0.000 1.214 35 G CA 0.055 45.258 45.100 0.171 0.000 0.839 35 G HN 0.628 nan 8.290 nan 0.000 0.559 36 H N -0.036 119.101 119.070 0.113 0.000 3.026 36 H HA 0.506 5.062 4.556 0.001 0.000 0.352 36 H C 0.378 175.749 175.328 0.071 0.000 1.090 36 H CA 0.574 56.687 56.048 0.107 0.000 1.268 36 H CB 1.375 31.179 29.762 0.071 0.000 1.816 36 H HN 1.561 nan 8.280 nan 0.000 0.518 49 T N -1.616 112.939 114.554 0.001 0.000 2.858 49 T HA 0.744 5.094 4.350 0.000 0.000 0.285 49 T C -0.761 173.940 174.700 0.003 0.000 1.052 49 T CA -0.378 61.723 62.100 0.002 0.000 1.009 49 T CB 2.469 71.338 68.868 0.001 0.000 1.241 49 T HN 0.050 nan 8.240 nan 0.000 0.542 50 T N 0.792 115.348 114.554 0.003 0.000 2.876 50 T HA 0.671 5.021 4.350 0.000 0.000 0.289 50 T C -0.740 173.963 174.700 0.006 0.000 1.014 50 T CA -0.585 61.518 62.100 0.006 0.000 0.986 50 T CB 1.600 70.472 68.868 0.006 0.000 1.021 50 T HN 0.672 nan 8.240 nan 0.000 0.458 51 V N 2.889 122.809 119.914 0.010 0.000 2.667 51 V HA 0.789 4.910 4.120 0.000 0.000 0.308 51 V C -0.266 175.837 176.094 0.015 0.000 1.048 51 V CA -0.792 61.512 62.300 0.007 0.000 0.928 51 V CB 1.903 33.730 31.823 0.008 0.000 1.004 51 V HN 0.678 nan 8.190 nan 0.000 0.444 52 K N 5.502 125.903 120.400 0.000 0.000 2.616 52 K HA 0.450 4.771 4.320 0.000 0.000 0.255 52 K C -1.477 175.098 176.600 -0.041 0.000 0.995 52 K CA -0.374 55.916 56.287 0.005 0.000 0.860 52 K CB 1.841 34.348 32.500 0.012 0.000 1.264 52 K HN 0.786 nan 8.250 nan 0.000 0.451 53 M N 2.655 122.189 119.600 -0.110 0.000 2.761 53 M HA 0.453 4.934 4.480 0.000 0.000 0.305 53 M C 0.944 177.113 176.300 -0.218 0.000 1.235 53 M CA -0.351 54.835 55.300 -0.190 0.000 0.850 53 M CB 0.921 33.356 32.600 -0.275 0.000 1.744 53 M HN 0.508 nan 8.290 nan 0.000 0.480 54 E N 1.142 121.242 120.200 -0.168 0.000 2.230 54 E HA 0.187 4.537 4.350 0.000 0.000 0.192 54 E C -0.057 176.435 176.600 -0.179 0.000 0.987 54 E CA 0.593 56.905 56.400 -0.146 0.000 0.841 54 E CB 0.225 29.908 29.700 -0.028 0.000 0.783 54 E HN 0.696 nan 8.360 nan 0.000 0.481 55 L N 1.281 122.387 121.223 -0.195 0.000 2.362 55 L HA 0.481 4.821 4.340 0.000 0.000 0.271 55 L C -1.032 175.649 176.870 -0.315 0.000 1.002 55 L CA -1.027 53.754 54.840 -0.099 0.000 0.818 55 L CB 1.776 43.837 42.059 0.003 0.000 1.298 55 L HN -0.006 nan 8.230 nan 0.000 0.420 56 H N 0.841 119.914 119.070 0.005 0.000 2.547 56 H HA 0.288 4.844 4.556 0.000 0.000 0.342 56 H C -0.769 174.568 175.328 0.015 0.000 1.048 56 H CA -0.811 55.239 56.048 0.003 0.000 1.204 56 H CB 1.526 31.284 29.762 -0.006 0.000 1.493 56 H HN 0.347 nan 8.280 nan 0.000 0.511 57 E N 3.379 123.631 120.200 0.087 0.000 2.417 57 E HA 0.095 4.445 4.350 0.000 0.000 0.261 57 E C -0.109 176.533 176.600 0.071 0.000 1.000 57 E CA 0.196 56.633 56.400 0.062 0.000 0.919 57 E CB 0.536 30.258 29.700 0.036 0.000 0.955 57 E HN 0.383 nan 8.360 nan 0.000 0.455 58 K N 1.066 121.503 120.400 0.061 0.000 2.477 58 K HA 0.480 4.800 4.320 0.000 0.000 0.255 58 K C -0.745 175.883 176.600 0.046 0.000 0.952 58 K CA -1.039 55.281 56.287 0.055 0.000 0.826 58 K CB 2.201 34.740 32.500 0.065 0.000 1.331 58 K HN 0.141 nan 8.250 nan 0.000 0.437 59 V N 1.821 121.759 119.914 0.039 0.000 2.435 59 V HA 0.431 4.551 4.120 0.000 0.000 0.290 59 V C 0.139 176.259 176.094 0.044 0.000 1.030 59 V CA -0.842 61.480 62.300 0.036 0.000 0.881 59 V CB 1.528 33.367 31.823 0.026 0.000 0.983 59 V HN 0.576 nan 8.190 nan 0.000 0.445 60 R N 4.577 125.106 120.500 0.049 0.000 2.239 60 R HA 0.588 4.929 4.340 0.000 0.000 0.332 60 R C -1.207 175.126 176.300 0.056 0.000 0.988 60 R CA -0.577 55.559 56.100 0.059 0.000 0.859 60 R CB 0.645 30.981 30.300 0.059 0.000 1.148 60 R HN 0.601 nan 8.270 nan 0.000 0.482 61 L N 2.512 123.771 121.223 0.061 0.000 2.454 61 L HA 0.409 4.749 4.340 0.000 0.000 0.256 61 L C 0.055 176.967 176.870 0.071 0.000 1.136 61 L CA 0.040 54.917 54.840 0.062 0.000 0.804 61 L CB 1.051 43.143 42.059 0.056 0.000 1.181 61 L HN 0.647 nan 8.230 nan 0.000 0.469 62 E N 1.205 121.448 120.200 0.072 0.000 2.738 62 E HA 0.365 4.715 4.350 0.000 0.000 0.347 62 E C -1.721 174.925 176.600 0.076 0.000 1.077 62 E CA -0.345 56.098 56.400 0.070 0.000 0.755 62 E CB 0.599 30.333 29.700 0.056 0.000 1.576 62 E HN 0.358 nan 8.360 nan 0.000 0.379 63 I N 2.144 122.765 120.570 0.085 0.000 2.336 63 I HA 0.447 4.617 4.170 0.000 0.000 0.292 63 I C 0.841 177.011 176.117 0.088 0.000 0.991 63 I CA -0.394 60.963 61.300 0.096 0.000 1.227 63 I CB 1.852 39.921 38.000 0.116 0.000 1.366 63 I HN 0.403 nan 8.210 nan 0.000 0.466 64 G N 5.595 114.446 108.800 0.085 0.000 2.325 64 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 64 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 64 G C -0.488 174.468 174.900 0.093 0.000 1.134 64 G CA -0.412 44.729 45.100 0.069 0.000 0.876 64 G HN 0.652 nan 8.290 nan 0.000 0.452 65 V N -0.474 119.476 119.914 0.059 0.000 3.130 65 V HA 0.813 4.933 4.120 0.000 0.000 0.310 65 V C 0.150 176.134 176.094 -0.184 0.000 1.158 65 V CA -1.088 61.245 62.300 0.056 0.000 1.029 65 V CB 1.462 33.377 31.823 0.153 0.000 1.057 65 V HN 0.636 nan 8.190 nan 0.000 0.436 66 S N 0.967 116.304 115.700 -0.606 0.000 2.632 66 S HA 0.300 4.770 4.470 0.000 0.000 0.267 66 S C 0.968 175.163 174.600 -0.675 0.000 1.276 66 S CA -0.438 57.313 58.200 -0.749 0.000 0.998 66 S CB 1.133 63.665 63.200 -1.112 0.000 0.953 66 S HN 0.892 nan 8.310 nan 0.000 0.547 67 E N 1.471 121.431 120.200 -0.400 0.000 2.070 67 E HA -0.135 4.215 4.350 0.000 0.000 0.197 67 E C -0.694 175.756 176.600 -0.251 0.000 1.004 67 E CA 1.570 57.819 56.400 -0.251 0.000 0.805 67 E CB -2.036 27.572 29.700 -0.153 0.000 0.744 67 E HN 0.436 nan 8.360 nan 0.000 0.451 68 P HA -0.179 nan 4.420 nan 0.000 0.214 68 P C 1.138 178.457 177.300 0.031 0.000 1.169 68 P CA 1.398 64.444 63.100 -0.089 0.000 0.908 68 P CB -0.367 31.344 31.700 0.018 0.000 0.791 69 F N -2.568 117.389 119.950 0.011 0.000 2.725 69 F HA 0.144 4.671 4.527 0.000 0.000 0.303 69 F C 1.592 177.402 175.800 0.017 0.000 1.167 69 F CA -0.405 57.604 58.000 0.015 0.000 1.403 69 F CB -1.958 37.055 39.000 0.020 0.000 1.077 69 F HN -0.258 nan 8.300 nan 0.000 0.537 70 V N 0.488 120.424 119.914 0.038 0.000 2.358 70 V HA -0.225 3.895 4.120 0.000 0.000 0.246 70 V C 2.516 178.645 176.094 0.058 0.000 1.047 70 V CA 1.705 64.024 62.300 0.032 0.000 1.035 70 V CB -0.436 31.374 31.823 -0.022 0.000 0.658 70 V HN 0.348 nan 8.190 nan 0.000 0.452 71 K N -0.410 120.022 120.400 0.054 0.000 2.103 71 K HA -0.079 4.241 4.320 0.000 0.000 0.204 71 K C -0.096 176.540 176.600 0.059 0.000 1.052 71 K CA 1.294 57.608 56.287 0.046 0.000 0.945 71 K CB -1.105 31.415 32.500 0.034 0.000 0.722 71 K HN 0.425 nan 8.250 nan 0.000 0.443 72 P HA -0.095 nan 4.420 nan 0.000 0.215 72 P C 1.208 178.553 177.300 0.075 0.000 1.157 72 P CA 1.401 64.550 63.100 0.083 0.000 0.863 72 P CB 0.020 31.790 31.700 0.116 0.000 0.787 73 T N -0.598 114.018 114.554 0.104 0.000 2.674 73 T HA -0.109 4.241 4.350 0.000 0.000 0.265 73 T C 1.861 176.594 174.700 0.054 0.000 1.039 73 T CA 1.368 63.522 62.100 0.090 0.000 1.150 73 T CB -1.141 67.801 68.868 0.123 0.000 0.864 73 T HN -0.143 nan 8.240 nan 0.000 0.427 74 V N 1.665 121.609 119.914 0.049 0.000 2.392 74 V HA -0.185 3.935 4.120 0.000 0.000 0.249 74 V C 2.471 178.572 176.094 0.012 0.000 1.059 74 V CA 1.710 64.025 62.300 0.026 0.000 1.051 74 V CB -0.594 31.241 31.823 0.021 0.000 0.658 74 V HN 0.571 nan 8.190 nan 0.000 0.455 75 E N 0.067 120.277 120.200 0.017 0.000 2.076 75 E HA -0.081 4.269 4.350 0.000 0.000 0.190 75 E C 2.372 178.973 176.600 0.001 0.000 0.979 75 E CA 1.056 57.461 56.400 0.007 0.000 0.807 75 E CB -0.293 29.415 29.700 0.012 0.000 0.761 75 E HN 0.588 nan 8.360 nan 0.000 0.454 76 A N 1.598 124.422 122.820 0.006 0.000 1.908 76 A HA -0.187 4.133 4.320 0.000 0.000 0.218 76 A C 2.188 179.760 177.584 -0.020 0.000 1.181 76 A CA 1.170 53.203 52.037 -0.007 0.000 0.627 76 A CB -0.610 18.389 19.000 -0.002 0.000 0.818 76 A HN 0.123 nan 8.150 nan 0.000 0.445 77 I N -0.572 119.990 120.570 -0.014 0.000 2.202 77 I HA -0.222 3.948 4.170 0.000 0.000 0.242 77 I C 2.310 178.413 176.117 -0.024 0.000 1.091 77 I CA 1.058 62.346 61.300 -0.022 0.000 1.368 77 I CB -0.433 37.561 38.000 -0.010 0.000 1.058 77 I HN 0.257 nan 8.210 nan 0.000 0.410 78 L N 0.613 121.824 121.223 -0.020 0.000 2.187 78 L HA -0.228 4.112 4.340 0.000 0.000 0.213 78 L C 2.504 179.360 176.870 -0.024 0.000 1.100 78 L CA 1.482 56.307 54.840 -0.024 0.000 0.765 78 L CB -0.499 41.547 42.059 -0.022 0.000 0.904 78 L HN 0.234 nan 8.230 nan 0.000 0.437 79 K N -0.242 120.145 120.400 -0.021 0.000 2.044 79 K HA -0.001 4.319 4.320 0.000 0.000 0.204 79 K C 2.189 178.773 176.600 -0.026 0.000 1.049 79 K CA 1.132 57.406 56.287 -0.021 0.000 0.945 79 K CB -0.176 32.313 32.500 -0.018 0.000 0.724 79 K HN 0.221 nan 8.250 nan 0.000 0.440 80 A N 0.954 123.755 122.820 -0.033 0.000 2.119 80 A HA 0.054 4.374 4.320 0.000 0.000 0.217 80 A C 2.068 179.630 177.584 -0.036 0.000 1.153 80 A CA 1.511 53.524 52.037 -0.040 0.000 0.692 80 A CB -0.245 18.720 19.000 -0.058 0.000 0.799 80 A HN 0.311 nan 8.150 nan 0.000 0.458 81 A N -0.834 121.966 122.820 -0.033 0.000 2.085 81 A HA 0.261 4.581 4.320 0.000 0.000 0.208 81 A C 1.354 178.922 177.584 -0.027 0.000 1.191 81 A CA 0.034 52.053 52.037 -0.029 0.000 0.799 81 A CB -0.177 18.805 19.000 -0.029 0.000 0.877 81 A HN 0.422 nan 8.150 nan 0.000 0.473 82 R N 1.158 121.642 120.500 -0.028 0.000 2.522 82 R HA 0.176 4.516 4.340 0.000 0.000 0.284 82 R C 0.686 176.972 176.300 -0.024 0.000 1.032 82 R CA 1.287 57.370 56.100 -0.027 0.000 1.049 82 R CB 0.325 30.610 30.300 -0.026 0.000 0.956 82 R HN 0.335 nan 8.270 nan 0.000 0.422 83 T N 0.077 114.617 114.554 -0.023 0.000 3.041 83 T HA 0.208 4.558 4.350 0.000 0.000 0.276 83 T C 1.138 175.826 174.700 -0.020 0.000 0.948 83 T CA 0.337 62.425 62.100 -0.020 0.000 0.885 83 T CB 0.651 69.507 68.868 -0.019 0.000 1.175 83 T HN 0.783 nan 8.240 nan 0.000 0.529 84 G N 1.012 109.798 108.800 -0.023 0.000 2.184 84 G HA2 -0.227 3.734 3.960 0.000 0.000 0.264 84 G HA3 -0.227 3.734 3.960 0.000 0.000 0.264 84 G C -0.179 174.706 174.900 -0.024 0.000 0.975 84 G CA 0.347 45.433 45.100 -0.023 0.000 0.642 84 G HN 0.762 nan 8.290 nan 0.000 0.536 85 E N -0.085 120.099 120.200 -0.026 0.000 2.204 85 E HA 0.591 4.941 4.350 0.000 0.000 0.276 85 E C 0.622 177.199 176.600 -0.040 0.000 0.974 85 E CA -0.614 55.768 56.400 -0.029 0.000 0.815 85 E CB 1.581 31.266 29.700 -0.025 0.000 1.119 85 E HN 0.299 nan 8.360 nan 0.000 0.393 86 V N 3.586 123.473 119.914 -0.046 0.000 2.540 86 V HA 0.357 4.477 4.120 0.000 0.000 0.297 86 V C 1.366 177.410 176.094 -0.083 0.000 1.024 86 V CA 1.502 63.765 62.300 -0.061 0.000 1.105 86 V CB 0.443 32.228 31.823 -0.062 0.000 0.938 86 V HN 0.958 nan 8.190 nan 0.000 0.482 87 G N 3.388 112.136 108.800 -0.086 0.000 2.175 87 G HA2 -0.161 3.799 3.960 0.000 0.000 0.182 87 G HA3 -0.161 3.799 3.960 0.000 0.000 0.182 87 G C 0.414 175.277 174.900 -0.061 0.000 1.003 87 G CA 0.112 45.150 45.100 -0.104 0.000 0.666 87 G HN 0.648 nan 8.290 nan 0.000 0.506 88 D N 0.805 121.175 120.400 -0.051 0.000 2.218 88 D HA 0.301 4.942 4.640 0.000 0.000 0.204 88 D C 1.785 178.064 176.300 -0.036 0.000 0.976 88 D CA 2.536 56.512 54.000 -0.039 0.000 0.853 88 D CB 0.081 40.858 40.800 -0.039 0.000 0.939 88 D HN 1.611 nan 8.370 nan 0.000 0.481 89 G N 0.329 109.103 108.800 -0.043 0.000 2.466 89 G HA2 -0.076 3.884 3.960 0.000 0.000 0.316 89 G HA3 -0.076 3.884 3.960 0.000 0.000 0.316 89 G C -1.027 173.826 174.900 -0.079 0.000 1.270 89 G CA -0.217 44.859 45.100 -0.040 0.000 0.982 89 G HN 0.347 nan 8.290 nan 0.000 0.506 90 K N -1.646 118.690 120.400 -0.107 0.000 2.548 90 K HA 0.803 5.123 4.320 0.000 0.000 0.282 90 K C -1.259 175.195 176.600 -0.243 0.000 1.006 90 K CA -1.195 54.955 56.287 -0.229 0.000 0.892 90 K CB 1.956 34.218 32.500 -0.397 0.000 1.499 90 K HN 0.737 nan 8.250 nan 0.000 0.433 91 I N 1.521 121.902 120.570 -0.314 0.000 2.466 91 I HA 0.383 4.553 4.170 0.000 0.000 0.289 91 I C -1.356 174.612 176.117 -0.248 0.000 1.026 91 I CA -0.865 60.331 61.300 -0.173 0.000 1.078 91 I CB 1.370 39.330 38.000 -0.067 0.000 1.249 91 I HN 0.472 nan 8.210 nan 0.000 0.429 92 F N 5.418 125.375 119.950 0.010 0.000 2.411 92 F HA 0.447 4.974 4.527 0.000 0.000 0.352 92 F C 0.121 175.927 175.800 0.010 0.000 1.123 92 F CA -0.968 57.038 58.000 0.009 0.000 1.044 92 F CB 1.601 40.606 39.000 0.010 0.000 1.135 92 F HN 0.001 nan 8.300 nan 0.000 0.461 93 V N 5.457 125.475 119.914 0.172 0.000 2.364 93 V HA 0.383 4.503 4.120 0.000 0.000 0.272 93 V C -0.011 176.143 176.094 0.101 0.000 1.036 93 V CA -0.590 61.774 62.300 0.106 0.000 0.880 93 V CB 0.984 32.842 31.823 0.058 0.000 0.991 93 V HN 0.580 nan 8.190 nan 0.000 0.460 94 L N 6.755 128.023 121.223 0.076 0.000 2.346 94 L HA 0.561 4.901 4.340 0.000 0.000 0.274 94 L C -2.464 174.419 176.870 0.023 0.000 1.007 94 L CA -2.000 52.868 54.840 0.046 0.000 0.818 94 L CB 2.521 44.596 42.059 0.027 0.000 1.284 94 L HN 0.388 nan 8.230 nan 0.000 0.424 95 P HA 0.145 nan 4.420 nan 0.000 0.270 95 P C -1.208 176.092 177.300 0.000 0.000 1.223 95 P CA -0.161 62.941 63.100 0.002 0.000 0.785 95 P CB 0.831 32.532 31.700 0.002 0.000 0.923 96 V N 2.009 121.919 119.914 -0.007 0.000 2.711 96 V HA 0.153 4.273 4.120 0.000 0.000 0.304 96 V C 0.750 176.835 176.094 -0.016 0.000 1.097 96 V CA -0.361 61.936 62.300 -0.006 0.000 0.906 96 V CB 1.737 33.555 31.823 -0.009 0.000 1.015 96 V HN 0.549 nan 8.190 nan 0.000 0.427 97 E N 2.199 122.395 120.200 -0.007 0.000 2.140 97 E HA 0.120 4.471 4.350 0.000 0.000 0.191 97 E C 0.409 176.985 176.600 -0.040 0.000 0.973 97 E CA 0.507 56.899 56.400 -0.014 0.000 0.829 97 E CB 0.685 30.388 29.700 0.006 0.000 0.781 97 E HN 0.502 nan 8.360 nan 0.000 0.466 98 K N 0.836 121.210 120.400 -0.043 0.000 2.606 98 K HA 0.221 4.542 4.320 0.000 0.000 0.259 98 K C -1.941 174.558 176.600 -0.170 0.000 1.001 98 K CA -0.263 55.927 56.287 -0.161 0.000 0.881 98 K CB 2.516 34.916 32.500 -0.166 0.000 1.288 98 K HN -0.070 nan 8.250 nan 0.000 0.452 99 V N 5.561 125.328 119.914 -0.244 0.000 2.417 99 V HA 0.581 4.701 4.120 0.000 0.000 0.291 99 V C -1.602 174.367 176.094 -0.208 0.000 1.024 99 V CA -0.248 61.989 62.300 -0.105 0.000 0.861 99 V CB 0.618 32.422 31.823 -0.031 0.000 0.985 99 V HN 0.632 nan 8.190 nan 0.000 0.436 100 Y N 4.948 125.253 120.300 0.008 0.000 2.420 100 Y HA 0.616 5.166 4.550 0.000 0.000 0.334 100 Y C 0.450 176.356 175.900 0.011 0.000 1.094 100 Y CA -0.828 57.277 58.100 0.008 0.000 1.126 100 Y CB 1.288 39.752 38.460 0.006 0.000 1.217 100 Y HN 0.598 nan 8.280 nan 0.000 0.462 101 R N 3.248 123.847 120.500 0.165 0.000 2.229 101 R HA 0.390 4.730 4.340 0.000 0.000 0.332 101 R C 0.393 176.748 176.300 0.093 0.000 0.989 101 R CA -0.137 56.022 56.100 0.098 0.000 0.842 101 R CB 0.316 30.654 30.300 0.063 0.000 1.119 101 R HN 0.972 nan 8.270 nan 0.000 0.456 102 I N 3.634 124.245 120.570 0.068 0.000 2.226 102 I HA -0.302 3.869 4.170 0.000 0.000 0.245 102 I C 2.503 178.639 176.117 0.031 0.000 1.100 102 I CA 1.216 62.541 61.300 0.042 0.000 1.374 102 I CB -0.288 37.727 38.000 0.024 0.000 1.057 102 I HN 0.710 nan 8.210 nan 0.000 0.413 103 R N 0.852 121.369 120.500 0.029 0.000 2.080 103 R HA -0.215 4.126 4.340 0.000 0.000 0.236 103 R C 2.315 178.629 176.300 0.023 0.000 1.137 103 R CA 2.558 58.671 56.100 0.021 0.000 0.943 103 R CB -0.201 30.110 30.300 0.018 0.000 0.846 103 R HN 0.503 nan 8.270 nan 0.000 0.431 104 T N -4.854 109.719 114.554 0.031 0.000 2.969 104 T HA 0.240 4.590 4.350 0.000 0.000 0.250 104 T C 0.951 175.678 174.700 0.045 0.000 1.021 104 T CA 0.479 62.598 62.100 0.031 0.000 1.003 104 T CB 0.912 69.796 68.868 0.027 0.000 1.040 104 T HN 0.437 nan 8.240 nan 0.000 0.492 105 G N 1.731 110.570 108.800 0.066 0.000 2.325 105 G HA2 -0.154 3.806 3.960 0.000 0.000 0.248 105 G HA3 -0.154 3.806 3.960 0.000 0.000 0.248 105 G C -0.318 174.652 174.900 0.116 0.000 1.108 105 G CA 0.060 45.223 45.100 0.105 0.000 0.881 105 G HN 0.676 nan 8.290 nan 0.000 0.494 106 E N -0.897 119.354 120.200 0.085 0.000 3.601 106 E HA 0.663 5.013 4.350 0.000 0.000 0.273 106 E C 0.985 177.574 176.600 -0.018 0.000 1.368 106 E CA -0.352 56.071 56.400 0.038 0.000 1.286 106 E CB 0.818 30.531 29.700 0.023 0.000 1.383 106 E HN 0.351 nan 8.360 nan 0.000 0.746 107 E N -0.772 119.383 120.200 -0.076 0.000 2.626 107 E HA 0.010 4.361 4.350 0.000 0.000 0.194 107 E C -0.636 175.881 176.600 -0.138 0.000 0.950 107 E CA 0.086 56.372 56.400 -0.190 0.000 1.583 107 E CB 0.925 30.476 29.700 -0.249 0.000 1.881 107 E HN 0.224 nan 8.360 nan 0.000 0.979 108 D N 1.601 121.957 120.400 -0.072 0.000 2.634 108 D HA 0.126 4.766 4.640 0.000 0.000 0.318 108 D C -1.017 175.279 176.300 -0.008 0.000 1.226 108 D CA 0.206 54.174 54.000 -0.053 0.000 0.899 108 D CB 0.310 41.081 40.800 -0.048 0.000 1.025 108 D HN 0.097 nan 8.370 nan 0.000 0.501 109 E N 0.000 120.204 120.200 0.007 0.000 2.725 109 E HA 0.000 4.350 4.350 0.000 0.000 0.291 109 E CA 0.000 56.435 56.400 0.059 0.000 0.976 109 E CB 0.000 29.735 29.700 0.058 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440