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 2ec2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEYKSTRHAK YLCNYHFVWI PKYRRKVLTG EVAEYTKEVL RTIAEELGcE DATA SEQUENCE VLALEVMPDH IHLFVNcPPR YAPSYLANYF KGKSARLILK KFQELKKSTN DATA SEQUENCE GKLWTRSYFV STSGNVSSET IKKYIEEQWA 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 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 E N 0.769 120.866 120.200 -0.171 0.000 2.191 2 E HA 0.666 5.023 4.350 0.012 0.000 0.278 2 E C -2.014 174.431 176.600 -0.258 0.000 0.972 2 E CA -0.386 55.950 56.400 -0.106 0.000 0.804 2 E CB 1.472 31.142 29.700 -0.051 0.000 1.110 2 E HN 0.407 nan 8.360 nan 0.000 0.394 3 Y N 2.485 122.717 120.300 -0.114 0.000 2.331 3 Y HA 0.344 4.898 4.550 0.007 0.000 0.338 3 Y C 0.082 175.822 175.900 -0.267 0.000 0.976 3 Y CA -0.934 57.051 58.100 -0.192 0.000 1.137 3 Y CB 1.685 40.057 38.460 -0.147 0.000 1.172 3 Y HN 0.452 nan 8.280 nan 0.000 0.478 4 K N 1.629 121.798 120.400 -0.383 0.000 2.138 4 K HA 0.610 4.937 4.320 0.012 0.000 0.251 4 K C -0.674 175.604 176.600 -0.538 0.000 1.015 4 K CA -0.378 55.612 56.287 -0.496 0.000 0.917 4 K CB 0.875 32.970 32.500 -0.675 0.000 1.021 4 K HN 0.632 nan 8.250 nan 0.000 0.485 5 S N -1.017 114.559 115.700 -0.207 0.000 2.550 5 S HA 0.133 4.610 4.470 0.012 0.000 0.274 5 S C -0.493 174.180 174.600 0.122 0.000 1.110 5 S CA -1.030 57.179 58.200 0.015 0.000 1.013 5 S CB 0.662 63.881 63.200 0.032 0.000 1.152 5 S HN 0.593 nan 8.310 nan 0.000 0.450 6 T N 1.674 116.359 114.554 0.219 0.000 2.788 6 T HA 0.348 4.705 4.350 0.012 0.000 0.287 6 T C 1.461 176.265 174.700 0.173 0.000 1.007 6 T CA -0.468 61.724 62.100 0.154 0.000 1.005 6 T CB 0.459 69.375 68.868 0.079 0.000 1.012 6 T HN 0.678 nan 8.240 nan 0.000 0.530 7 R N 0.102 120.695 120.500 0.154 0.000 2.189 7 R HA -0.080 4.267 4.340 0.012 0.000 0.223 7 R C 2.032 178.423 176.300 0.151 0.000 1.092 7 R CA 1.098 57.276 56.100 0.129 0.000 0.989 7 R CB -0.725 29.628 30.300 0.088 0.000 0.876 7 R HN 0.743 nan 8.270 nan 0.000 0.457 8 H N 0.804 119.901 119.070 0.044 0.000 2.268 8 H HA -0.134 4.427 4.556 0.010 0.000 0.288 8 H C 0.486 175.853 175.328 0.065 0.000 1.088 8 H CA 1.909 57.979 56.048 0.036 0.000 1.182 8 H CB 0.020 29.794 29.762 0.020 0.000 1.348 8 H HN 0.352 nan 8.280 nan 0.000 0.499 9 A N -1.047 121.933 122.820 0.266 0.000 2.577 9 A HA 0.425 4.752 4.320 0.012 0.000 0.297 9 A C -1.091 176.644 177.584 0.250 0.000 1.060 9 A CA -0.787 51.381 52.037 0.219 0.000 0.697 9 A CB 1.245 20.362 19.000 0.194 0.000 1.281 9 A HN 0.227 nan 8.150 nan 0.000 0.402 10 K N 1.944 122.425 120.400 0.134 0.000 2.267 10 K HA 0.587 4.914 4.320 0.012 0.000 0.282 10 K C -1.058 175.581 176.600 0.065 0.000 1.078 10 K CA -0.246 56.076 56.287 0.058 0.000 0.903 10 K CB 0.293 32.797 32.500 0.007 0.000 1.111 10 K HN 0.774 nan 8.250 nan 0.000 0.475 11 Y N 2.104 122.459 120.300 0.090 0.000 2.605 11 Y HA 0.756 5.310 4.550 0.008 0.000 0.343 11 Y C -1.772 174.205 175.900 0.128 0.000 1.036 11 Y CA -1.720 56.435 58.100 0.092 0.000 1.065 11 Y CB 1.300 39.783 38.460 0.039 0.000 1.288 11 Y HN 0.302 nan 8.280 nan 0.000 0.481 12 L N 2.288 123.643 121.223 0.219 0.000 2.680 12 L HA 0.544 4.891 4.340 0.012 0.000 0.260 12 L C -2.056 174.821 176.870 0.012 0.000 0.975 12 L CA -0.633 54.189 54.840 -0.030 0.000 0.920 12 L CB 1.189 42.976 42.059 -0.453 0.000 1.234 12 L HN 0.951 nan 8.230 nan 0.000 0.429 13 C N 3.653 122.977 119.300 0.041 0.000 2.335 13 C HA 0.638 5.105 4.460 0.012 0.000 0.318 13 C C -0.159 174.567 174.990 -0.441 0.000 1.150 13 C CA -0.777 58.121 59.018 -0.200 0.000 1.466 13 C CB 0.160 27.889 27.740 -0.018 0.000 2.024 13 C HN 0.725 nan 8.230 nan 0.000 0.429 14 N N 2.375 120.769 118.700 -0.509 0.000 2.424 14 N HA 0.527 5.274 4.740 0.012 0.000 0.271 14 N C -1.161 174.104 175.510 -0.409 0.000 0.985 14 N CA -0.251 52.575 53.050 -0.374 0.000 0.921 14 N CB 0.887 39.294 38.487 -0.133 0.000 1.149 14 N HN 0.566 nan 8.380 nan 0.000 0.492 15 Y N 0.366 120.698 120.300 0.055 0.000 2.429 15 Y HA 0.360 4.914 4.550 0.006 0.000 0.342 15 Y C 0.451 176.364 175.900 0.022 0.000 1.004 15 Y CA -0.832 57.252 58.100 -0.027 0.000 1.075 15 Y CB 1.450 39.788 38.460 -0.203 0.000 1.214 15 Y HN 0.337 nan 8.280 nan 0.000 0.455 16 H N 3.381 122.576 119.070 0.209 0.000 2.519 16 H HA 0.298 4.860 4.556 0.010 0.000 0.316 16 H C -1.244 174.130 175.328 0.077 0.000 1.065 16 H CA -0.539 55.678 56.048 0.282 0.000 1.264 16 H CB 0.827 30.750 29.762 0.268 0.000 1.413 16 H HN 0.539 nan 8.280 nan 0.000 0.465 17 F N 1.825 122.056 119.950 0.470 0.000 2.458 17 F HA 0.420 4.954 4.527 0.012 0.000 0.330 17 F C 0.115 176.219 175.800 0.506 0.000 1.082 17 F CA -0.713 57.573 58.000 0.476 0.000 0.995 17 F CB 1.718 40.950 39.000 0.387 0.000 1.170 17 F HN 0.119 nan 8.300 nan 0.000 0.478 18 V N 2.086 122.463 119.914 0.772 0.000 2.752 18 V HA 0.417 4.544 4.120 0.012 0.000 0.302 18 V C -1.543 174.870 176.094 0.532 0.000 1.133 18 V CA -0.844 61.737 62.300 0.467 0.000 0.919 18 V CB 1.612 33.594 31.823 0.264 0.000 1.026 18 V HN 0.848 nan 8.190 nan 0.000 0.429 19 W N 5.785 127.179 121.300 0.156 0.000 3.005 19 W HA 0.892 5.558 4.660 0.010 0.000 0.343 19 W C -1.745 174.809 176.519 0.058 0.000 1.243 19 W CA -1.267 56.129 57.345 0.084 0.000 1.186 19 W CB 1.147 30.604 29.460 -0.005 0.000 1.453 19 W HN 0.679 nan 8.180 nan 0.000 0.575 20 I N -0.257 120.520 120.570 0.344 0.000 2.740 20 I HA 0.830 5.007 4.170 0.012 0.000 0.303 20 I C -2.665 173.715 176.117 0.439 0.000 1.044 20 I CA -2.835 58.621 61.300 0.259 0.000 1.064 20 I CB 2.271 40.383 38.000 0.188 0.000 1.249 20 I HN 0.150 nan 8.210 nan 0.000 0.433 21 P HA 0.251 nan 4.420 nan 0.000 0.274 21 P C -0.251 177.169 177.300 0.199 0.000 1.237 21 P CA -0.471 62.891 63.100 0.438 0.000 0.793 21 P CB 0.990 32.861 31.700 0.285 0.000 0.977 22 K N 1.265 121.685 120.400 0.033 0.000 2.057 22 K HA -0.078 4.249 4.320 0.012 0.000 0.207 22 K C -0.210 176.166 176.600 -0.373 0.000 1.049 22 K CA 1.553 57.682 56.287 -0.263 0.000 0.931 22 K CB -0.410 31.760 32.500 -0.551 0.000 0.714 22 K HN 0.480 nan 8.250 nan 0.000 0.440 23 Y N 0.774 121.117 120.300 0.073 0.000 2.326 23 Y HA 0.350 4.908 4.550 0.013 0.000 0.331 23 Y C 0.854 176.782 175.900 0.048 0.000 0.962 23 Y CA -1.527 56.602 58.100 0.048 0.000 1.167 23 Y CB 1.492 39.966 38.460 0.023 0.000 1.148 23 Y HN -0.140 nan 8.280 nan 0.000 0.463 24 R N 1.733 122.353 120.500 0.200 0.000 2.832 24 R HA -0.266 4.081 4.340 0.012 0.000 0.228 24 R C 0.091 176.452 176.300 0.101 0.000 0.625 24 R CA 1.892 58.067 56.100 0.125 0.000 0.751 24 R CB -0.235 30.122 30.300 0.096 0.000 0.594 24 R HN 0.745 nan 8.270 nan 0.000 0.424 25 R N 0.561 121.106 120.500 0.074 0.000 2.772 25 R HA 0.223 4.570 4.340 0.012 0.000 0.358 25 R C -0.186 176.132 176.300 0.031 0.000 1.143 25 R CA -0.111 56.018 56.100 0.049 0.000 1.153 25 R CB 0.808 31.131 30.300 0.038 0.000 1.329 25 R HN 0.260 nan 8.270 nan 0.000 0.615 26 K N 0.878 121.298 120.400 0.034 0.000 3.010 26 K HA 0.238 4.565 4.320 0.012 0.000 0.211 26 K C 0.248 176.845 176.600 -0.005 0.000 1.146 26 K CA 0.008 56.302 56.287 0.011 0.000 1.070 26 K CB 1.298 33.803 32.500 0.009 0.000 0.908 26 K HN -0.030 nan 8.250 nan 0.000 0.463 27 V N -0.351 119.557 119.914 -0.009 0.000 4.771 27 V HA 0.094 4.221 4.120 0.012 0.000 0.148 27 V C 0.284 176.340 176.094 -0.063 0.000 1.138 27 V CA -0.251 62.027 62.300 -0.036 0.000 1.282 27 V CB 0.274 32.096 31.823 -0.003 0.000 1.742 27 V HN 0.217 nan 8.190 nan 0.000 0.563 28 L N 2.486 123.694 121.223 -0.024 0.000 2.505 28 L HA 0.448 4.794 4.340 0.012 0.000 0.279 28 L C -0.082 176.760 176.870 -0.046 0.000 1.211 28 L CA 0.852 55.675 54.840 -0.029 0.000 1.059 28 L CB -0.439 41.625 42.059 0.008 0.000 1.340 28 L HN 0.434 nan 8.230 nan 0.000 0.447 29 T N 1.018 115.530 114.554 -0.071 0.000 3.087 29 T HA 0.549 4.906 4.350 0.012 0.000 0.351 29 T C 0.117 174.775 174.700 -0.069 0.000 1.520 29 T CA 0.429 62.495 62.100 -0.057 0.000 1.111 29 T CB 1.415 70.257 68.868 -0.044 0.000 1.353 29 T HN 0.835 nan 8.240 nan 0.000 0.481 30 G N 3.891 112.670 108.800 -0.035 0.000 2.564 30 G HA2 -0.246 3.721 3.960 0.012 0.000 0.273 30 G HA3 -0.246 3.721 3.960 0.012 0.000 0.273 30 G C 0.708 175.608 174.900 -0.000 0.000 1.242 30 G CA 0.862 45.953 45.100 -0.015 0.000 0.951 30 G HN 0.795 nan 8.290 nan 0.000 0.564 31 E N 0.009 120.232 120.200 0.038 0.000 2.114 31 E HA -0.176 4.181 4.350 0.012 0.000 0.199 31 E C 2.914 179.583 176.600 0.115 0.000 1.008 31 E CA 1.869 58.359 56.400 0.150 0.000 0.810 31 E CB -1.034 28.851 29.700 0.309 0.000 0.739 31 E HN 0.636 nan 8.360 nan 0.000 0.456 32 V N 2.085 121.836 119.914 -0.271 0.000 2.252 32 V HA -0.323 3.803 4.120 0.012 0.000 0.249 32 V C 2.538 178.586 176.094 -0.077 0.000 1.056 32 V CA 2.252 64.270 62.300 -0.470 0.000 1.022 32 V CB -1.278 30.178 31.823 -0.611 0.000 0.641 32 V HN 0.320 nan 8.190 nan 0.000 0.445 33 A N -0.230 122.558 122.820 -0.053 0.000 1.873 33 A HA -0.313 4.013 4.320 0.012 0.000 0.218 33 A C 2.189 179.806 177.584 0.055 0.000 1.193 33 A CA 2.378 54.414 52.037 -0.000 0.000 0.629 33 A CB -0.647 18.342 19.000 -0.018 0.000 0.826 33 A HN 0.602 nan 8.150 nan 0.000 0.447 34 E N -1.917 118.334 120.200 0.086 0.000 2.072 34 E HA -0.163 4.194 4.350 0.012 0.000 0.191 34 E C 1.843 178.553 176.600 0.184 0.000 0.985 34 E CA 1.337 57.807 56.400 0.117 0.000 0.801 34 E CB -0.330 29.439 29.700 0.115 0.000 0.750 34 E HN 0.726 nan 8.360 nan 0.000 0.452 35 Y N 1.220 121.602 120.300 0.136 0.000 2.181 35 Y HA -0.257 4.300 4.550 0.012 0.000 0.288 35 Y C 2.287 178.276 175.900 0.148 0.000 1.146 35 Y CA 1.860 60.066 58.100 0.175 0.000 1.164 35 Y CB -0.493 38.166 38.460 0.332 0.000 0.982 35 Y HN -0.012 nan 8.280 nan 0.000 0.515 36 T N 0.441 115.126 114.554 0.218 0.000 2.684 36 T HA -0.221 4.136 4.350 0.012 0.000 0.267 36 T C 1.826 176.557 174.700 0.050 0.000 1.036 36 T CA 2.023 64.209 62.100 0.142 0.000 1.148 36 T CB -0.194 68.781 68.868 0.177 0.000 0.863 36 T HN 0.321 nan 8.240 nan 0.000 0.436 37 K N 0.754 121.175 120.400 0.036 0.000 2.057 37 K HA -0.090 4.237 4.320 0.012 0.000 0.206 37 K C 2.448 179.039 176.600 -0.014 0.000 1.050 37 K CA 1.252 57.540 56.287 0.002 0.000 0.935 37 K CB -0.108 32.395 32.500 0.004 0.000 0.715 37 K HN 0.483 nan 8.250 nan 0.000 0.439 38 E N 0.490 120.673 120.200 -0.029 0.000 2.023 38 E HA -0.199 4.158 4.350 0.012 0.000 0.196 38 E C 2.136 178.668 176.600 -0.113 0.000 1.003 38 E CA 1.900 58.258 56.400 -0.069 0.000 0.809 38 E CB -0.273 29.380 29.700 -0.078 0.000 0.755 38 E HN 0.210 nan 8.360 nan 0.000 0.449 39 V N 0.003 119.789 119.914 -0.214 0.000 2.295 39 V HA -0.245 3.882 4.120 0.012 0.000 0.246 39 V C 2.300 178.390 176.094 -0.007 0.000 1.049 39 V CA 1.537 63.728 62.300 -0.182 0.000 1.024 39 V CB -0.961 30.704 31.823 -0.263 0.000 0.648 39 V HN 0.155 nan 8.190 nan 0.000 0.447 40 L N -0.224 121.031 121.223 0.054 0.000 2.056 40 L HA -0.094 4.253 4.340 0.012 0.000 0.207 40 L C 2.942 179.891 176.870 0.133 0.000 1.078 40 L CA 2.125 57.060 54.840 0.158 0.000 0.749 40 L CB -0.758 41.360 42.059 0.099 0.000 0.901 40 L HN 0.225 nan 8.230 nan 0.000 0.433 41 R N -0.030 120.496 120.500 0.045 0.000 2.154 41 R HA -0.213 4.134 4.340 0.012 0.000 0.248 41 R C 2.307 178.639 176.300 0.054 0.000 1.155 41 R CA 2.129 58.248 56.100 0.033 0.000 0.979 41 R CB -0.227 30.075 30.300 0.003 0.000 0.869 41 R HN 0.576 nan 8.270 nan 0.000 0.452 42 T N -3.004 111.578 114.554 0.047 0.000 3.015 42 T HA 0.130 4.487 4.350 0.012 0.000 0.250 42 T C 1.813 176.546 174.700 0.055 0.000 1.057 42 T CA 0.189 62.311 62.100 0.037 0.000 1.066 42 T CB -0.038 68.834 68.868 0.007 0.000 0.959 42 T HN 0.149 nan 8.240 nan 0.000 0.488 43 I N 2.361 122.985 120.570 0.091 0.000 2.179 43 I HA -0.075 4.102 4.170 0.012 0.000 0.242 43 I C 3.196 179.352 176.117 0.065 0.000 1.088 43 I CA 1.283 62.634 61.300 0.086 0.000 1.357 43 I CB -0.614 37.462 38.000 0.127 0.000 1.051 43 I HN 0.360 nan 8.210 nan 0.000 0.409 44 A N 1.311 124.293 122.820 0.270 0.000 1.903 44 A HA -0.278 4.049 4.320 0.012 0.000 0.219 44 A C 2.216 179.850 177.584 0.083 0.000 1.191 44 A CA 2.352 54.552 52.037 0.271 0.000 0.638 44 A CB -0.825 18.321 19.000 0.243 0.000 0.823 44 A HN 0.679 nan 8.150 nan 0.000 0.451 45 E N -0.708 119.527 120.200 0.059 0.000 2.435 45 E HA -0.090 4.267 4.350 0.012 0.000 0.195 45 E C 1.749 178.356 176.600 0.011 0.000 1.029 45 E CA 0.736 57.154 56.400 0.031 0.000 0.865 45 E CB -0.297 29.421 29.700 0.029 0.000 0.833 45 E HN 0.817 nan 8.360 nan 0.000 0.510 46 E N 1.555 121.754 120.200 -0.002 0.000 2.152 46 E HA -0.110 4.247 4.350 0.012 0.000 0.192 46 E C 1.945 178.518 176.600 -0.044 0.000 0.983 46 E CA 0.534 56.928 56.400 -0.010 0.000 0.818 46 E CB 0.096 29.801 29.700 0.009 0.000 0.758 46 E HN 0.360 nan 8.360 nan 0.000 0.467 47 L N -0.952 120.204 121.223 -0.113 0.000 2.375 47 L HA 0.205 4.552 4.340 0.012 0.000 0.215 47 L C 1.587 178.475 176.870 0.030 0.000 1.108 47 L CA 0.610 55.359 54.840 -0.151 0.000 0.830 47 L CB 0.350 42.094 42.059 -0.526 0.000 0.959 47 L HN 0.390 nan 8.230 nan 0.000 0.457 48 G N -1.051 107.765 108.800 0.028 0.000 2.163 48 G HA2 -0.215 3.752 3.960 0.012 0.000 0.213 48 G HA3 -0.215 3.752 3.960 0.012 0.000 0.213 48 G C 0.233 175.191 174.900 0.097 0.000 0.991 48 G CA -0.158 44.987 45.100 0.075 0.000 0.653 48 G HN 0.262 nan 8.290 nan 0.000 0.518 49 c N 0.120 118.764 118.600 0.074 0.000 2.480 49 c HA 0.715 5.292 4.570 0.012 0.000 0.358 49 c C 0.729 174.864 174.090 0.076 0.000 1.309 49 c CA -0.249 56.143 56.329 0.106 0.000 2.465 49 c CB 1.360 43.959 42.510 0.149 0.000 2.379 49 c HN 0.562 nan 8.230 nan 0.000 0.642 50 E N -0.103 120.127 120.200 0.049 0.000 2.222 50 E HA 0.500 4.857 4.350 0.012 0.000 0.267 50 E C -1.453 175.117 176.600 -0.050 0.000 0.884 50 E CA -0.362 56.035 56.400 -0.005 0.000 0.764 50 E CB 1.482 31.160 29.700 -0.036 0.000 1.169 50 E HN 0.473 nan 8.360 nan 0.000 0.413 51 V N 6.229 126.112 119.914 -0.052 0.000 2.455 51 V HA 0.078 4.205 4.120 0.012 0.000 0.273 51 V C 1.036 177.050 176.094 -0.133 0.000 1.045 51 V CA 0.164 62.408 62.300 -0.093 0.000 0.976 51 V CB 0.872 32.658 31.823 -0.062 0.000 0.993 51 V HN 0.789 nan 8.190 nan 0.000 0.475 52 L N 3.700 124.782 121.223 -0.234 0.000 2.316 52 L HA 0.545 4.892 4.340 0.012 0.000 0.207 52 L C 0.921 177.770 176.870 -0.035 0.000 1.070 52 L CA 0.846 55.542 54.840 -0.240 0.000 0.820 52 L CB 0.119 41.782 42.059 -0.661 0.000 0.992 52 L HN 0.753 nan 8.230 nan 0.000 0.466 53 A N 0.210 123.038 122.820 0.013 0.000 2.594 53 A HA 0.706 5.033 4.320 0.012 0.000 0.295 53 A C -1.970 175.578 177.584 -0.060 0.000 1.071 53 A CA -0.332 51.736 52.037 0.052 0.000 0.685 53 A CB 2.045 21.152 19.000 0.177 0.000 1.285 53 A HN -0.028 nan 8.150 nan 0.000 0.405 54 L N 1.218 122.397 121.223 -0.074 0.000 2.676 54 L HA 0.589 4.936 4.340 0.012 0.000 0.262 54 L C -0.968 175.853 176.870 -0.081 0.000 0.965 54 L CA -0.078 54.687 54.840 -0.125 0.000 0.920 54 L CB 1.611 43.603 42.059 -0.112 0.000 1.260 54 L HN 0.834 nan 8.230 nan 0.000 0.422 55 E N 4.095 124.252 120.200 -0.072 0.000 2.171 55 E HA 0.714 5.071 4.350 0.012 0.000 0.271 55 E C -1.191 175.316 176.600 -0.156 0.000 0.916 55 E CA -1.006 55.362 56.400 -0.052 0.000 0.774 55 E CB 2.523 32.246 29.700 0.039 0.000 1.128 55 E HN 0.290 nan 8.360 nan 0.000 0.403 56 V N 4.216 124.027 119.914 -0.172 0.000 2.547 56 V HA 0.491 4.618 4.120 0.012 0.000 0.299 56 V C -0.190 175.750 176.094 -0.257 0.000 1.040 56 V CA -0.550 61.610 62.300 -0.233 0.000 0.913 56 V CB 1.463 33.210 31.823 -0.127 0.000 0.992 56 V HN 0.788 nan 8.190 nan 0.000 0.449 57 M N 4.465 123.849 119.600 -0.361 0.000 2.664 57 M HA 0.467 4.954 4.480 0.012 0.000 0.279 57 M C -2.293 173.906 176.300 -0.168 0.000 1.275 57 M CA -2.303 52.830 55.300 -0.278 0.000 0.829 57 M CB 1.914 34.255 32.600 -0.432 0.000 1.727 57 M HN 0.211 nan 8.290 nan 0.000 0.459 58 P HA -0.025 nan 4.420 nan 0.000 0.229 58 P C 0.357 177.668 177.300 0.019 0.000 1.160 58 P CA 1.073 64.162 63.100 -0.019 0.000 0.777 58 P CB 0.167 31.864 31.700 -0.005 0.000 0.814 59 D N -1.802 118.619 120.400 0.035 0.000 2.338 59 D HA -0.046 4.601 4.640 0.012 0.000 0.208 59 D C 0.874 177.256 176.300 0.137 0.000 0.997 59 D CA 0.787 54.847 54.000 0.099 0.000 0.880 59 D CB -0.620 40.254 40.800 0.123 0.000 0.980 59 D HN 0.279 nan 8.370 nan 0.000 0.509 60 H N -1.539 117.501 119.070 -0.049 0.000 2.990 60 H HA 0.593 5.156 4.556 0.011 0.000 0.336 60 H C -1.588 173.601 175.328 -0.233 0.000 1.306 60 H CA -1.132 54.840 56.048 -0.126 0.000 1.118 60 H CB 0.770 30.459 29.762 -0.122 0.000 1.856 60 H HN -0.126 nan 8.280 nan 0.000 0.538 61 I N 1.470 121.773 120.570 -0.446 0.000 2.474 61 I HA 0.210 4.387 4.170 0.012 0.000 0.294 61 I C -0.804 175.133 176.117 -0.300 0.000 1.005 61 I CA -0.458 60.456 61.300 -0.644 0.000 1.113 61 I CB 1.668 38.901 38.000 -1.277 0.000 1.289 61 I HN 0.629 nan 8.210 nan 0.000 0.436 62 H N 6.569 125.496 119.070 -0.238 0.000 2.906 62 H HA 0.596 5.158 4.556 0.011 0.000 0.324 62 H C -1.965 173.348 175.328 -0.026 0.000 0.973 62 H CA -0.790 55.243 56.048 -0.025 0.000 1.321 62 H CB 1.362 31.197 29.762 0.121 0.000 1.535 62 H HN 0.447 nan 8.280 nan 0.000 0.518 63 L N 6.710 127.839 121.223 -0.157 0.000 2.318 63 L HA 0.427 4.774 4.340 0.012 0.000 0.277 63 L C -1.891 174.975 176.870 -0.006 0.000 1.008 63 L CA -0.714 54.018 54.840 -0.181 0.000 0.846 63 L CB 0.384 42.312 42.059 -0.219 0.000 1.220 63 L HN 0.541 nan 8.230 nan 0.000 0.423 64 F N 6.861 126.620 119.950 -0.319 0.000 2.404 64 F HA 0.725 5.258 4.527 0.009 0.000 0.354 64 F C -0.636 175.072 175.800 -0.155 0.000 1.122 64 F CA -0.808 57.028 58.000 -0.272 0.000 1.080 64 F CB 1.193 39.993 39.000 -0.334 0.000 1.131 64 F HN 0.302 nan 8.300 nan 0.000 0.471 65 V N 3.534 123.255 119.914 -0.322 0.000 2.971 65 V HA 0.505 4.632 4.120 0.012 0.000 0.309 65 V C -1.137 174.832 176.094 -0.209 0.000 1.130 65 V CA -1.169 61.003 62.300 -0.214 0.000 0.964 65 V CB 1.617 33.495 31.823 0.092 0.000 1.029 65 V HN 0.824 nan 8.190 nan 0.000 0.427 66 N N 0.682 119.295 118.700 -0.146 0.000 2.399 66 N HA 0.695 5.442 4.740 0.012 0.000 0.295 66 N C -1.467 174.131 175.510 0.146 0.000 1.048 66 N CA -0.280 52.748 53.050 -0.038 0.000 0.886 66 N CB 1.616 40.046 38.487 -0.096 0.000 1.185 66 N HN 0.875 nan 8.380 nan 0.000 0.487 67 c N 2.951 121.709 118.600 0.264 0.000 2.783 67 c HA 0.473 5.050 4.570 0.012 0.000 0.312 67 c C -2.455 171.799 174.090 0.273 0.000 1.182 67 c CA -0.991 55.539 56.329 0.335 0.000 1.432 67 c CB 1.860 44.647 42.510 0.462 0.000 1.933 67 c HN 0.649 nan 8.230 nan 0.000 0.473 68 P HA 0.054 nan 4.420 nan 0.000 0.265 68 P C -1.757 175.407 177.300 -0.227 0.000 1.187 68 P CA -0.414 62.570 63.100 -0.194 0.000 0.766 68 P CB 0.310 31.939 31.700 -0.118 0.000 0.820 69 P HA -0.135 nan 4.420 nan 0.000 0.225 69 P C 1.017 178.181 177.300 -0.227 0.000 1.148 69 P CA 1.296 64.230 63.100 -0.277 0.000 0.779 69 P CB 0.027 31.524 31.700 -0.338 0.000 0.780 70 R N -1.490 118.768 120.500 -0.404 0.000 2.235 70 R HA -0.042 4.305 4.340 0.012 0.000 0.213 70 R C 0.242 176.274 176.300 -0.447 0.000 1.059 70 R CA 0.396 56.224 56.100 -0.453 0.000 0.997 70 R CB -0.938 29.011 30.300 -0.586 0.000 0.884 70 R HN 0.094 nan 8.270 nan 0.000 0.462 71 Y N 1.728 121.949 120.300 -0.132 0.000 2.336 71 Y HA 0.412 4.969 4.550 0.011 0.000 0.335 71 Y C 0.643 176.499 175.900 -0.073 0.000 1.046 71 Y CA -1.323 56.705 58.100 -0.120 0.000 1.198 71 Y CB 0.914 39.332 38.460 -0.070 0.000 1.182 71 Y HN 0.103 nan 8.280 nan 0.000 0.502 72 A N 6.046 128.930 122.820 0.107 0.000 2.425 72 A HA 0.307 4.634 4.320 0.012 0.000 0.249 72 A C -1.579 176.033 177.584 0.048 0.000 1.084 72 A CA -1.271 50.811 52.037 0.075 0.000 0.781 72 A CB 0.222 19.270 19.000 0.080 0.000 1.019 72 A HN 0.608 nan 8.150 nan 0.000 0.490 73 P HA -0.120 nan 4.420 nan 0.000 0.216 73 P C 1.781 179.155 177.300 0.123 0.000 1.150 73 P CA 1.678 64.759 63.100 -0.031 0.000 0.837 73 P CB 0.216 31.892 31.700 -0.040 0.000 0.786 74 S N -1.906 113.857 115.700 0.106 0.000 2.348 74 S HA -0.200 4.277 4.470 0.012 0.000 0.221 74 S C 1.855 176.416 174.600 -0.065 0.000 1.033 74 S CA 0.870 59.096 58.200 0.044 0.000 1.010 74 S CB -1.151 62.131 63.200 0.137 0.000 0.891 74 S HN 0.099 nan 8.310 nan 0.000 0.442 75 Y N 2.016 122.264 120.300 -0.086 0.000 2.151 75 Y HA -0.194 4.364 4.550 0.012 0.000 0.284 75 Y C 1.890 177.665 175.900 -0.209 0.000 1.166 75 Y CA 1.735 59.771 58.100 -0.107 0.000 1.163 75 Y CB -0.418 38.014 38.460 -0.047 0.000 0.974 75 Y HN 0.224 nan 8.280 nan 0.000 0.511 76 L N -0.651 120.467 121.223 -0.173 0.000 1.994 76 L HA -0.247 4.100 4.340 0.012 0.000 0.208 76 L C 2.831 179.344 176.870 -0.595 0.000 1.071 76 L CA 1.254 55.846 54.840 -0.415 0.000 0.745 76 L CB -1.123 40.813 42.059 -0.205 0.000 0.892 76 L HN 0.325 nan 8.230 nan 0.000 0.431 77 A N 0.410 122.862 122.820 -0.615 0.000 1.859 77 A HA -0.255 4.072 4.320 0.012 0.000 0.217 77 A C 2.020 179.168 177.584 -0.727 0.000 1.198 77 A CA 2.244 53.804 52.037 -0.796 0.000 0.629 77 A CB -0.777 17.658 19.000 -0.941 0.000 0.830 77 A HN 0.476 nan 8.150 nan 0.000 0.446 78 N N -1.886 116.447 118.700 -0.612 0.000 2.364 78 N HA -0.138 4.609 4.740 0.012 0.000 0.183 78 N C 1.403 176.624 175.510 -0.480 0.000 1.022 78 N CA 1.365 54.123 53.050 -0.486 0.000 0.883 78 N CB -0.492 37.791 38.487 -0.340 0.000 0.965 78 N HN 0.717 nan 8.380 nan 0.000 0.438 79 Y N 0.268 120.151 120.300 -0.695 0.000 2.138 79 Y HA -0.072 4.486 4.550 0.013 0.000 0.286 79 Y C 1.826 177.382 175.900 -0.572 0.000 1.115 79 Y CA 1.192 58.861 58.100 -0.719 0.000 1.105 79 Y CB -0.459 37.410 38.460 -0.984 0.000 1.004 79 Y HN -0.191 nan 8.280 nan 0.000 0.494 80 F N 0.870 120.634 119.950 -0.311 0.000 2.043 80 F HA -0.324 4.209 4.527 0.009 0.000 0.297 80 F C 2.433 178.004 175.800 -0.382 0.000 1.118 80 F CA 2.204 60.021 58.000 -0.306 0.000 1.202 80 F CB -0.908 37.877 39.000 -0.358 0.000 0.965 80 F HN -0.048 nan 8.300 nan 0.000 0.482 81 K N -0.192 119.885 120.400 -0.539 0.000 2.009 81 K HA -0.142 4.185 4.320 0.012 0.000 0.210 81 K C 2.455 179.032 176.600 -0.039 0.000 1.049 81 K CA 1.361 57.258 56.287 -0.650 0.000 0.929 81 K CB -1.065 30.764 32.500 -1.118 0.000 0.714 81 K HN 0.364 nan 8.250 nan 0.000 0.440 82 G N 1.778 110.459 108.800 -0.198 0.000 2.491 82 G HA2 -0.277 3.690 3.960 0.012 0.000 0.218 82 G HA3 -0.277 3.690 3.960 0.012 0.000 0.218 82 G C 1.363 176.185 174.900 -0.130 0.000 1.180 82 G CA 1.042 46.046 45.100 -0.159 0.000 0.774 82 G HN 0.157 nan 8.290 nan 0.000 0.562 83 K N 1.110 121.361 120.400 -0.248 0.000 2.243 83 K HA 0.040 4.367 4.320 0.012 0.000 0.201 83 K C 2.900 179.492 176.600 -0.013 0.000 1.051 83 K CA 1.150 57.312 56.287 -0.208 0.000 0.970 83 K CB -0.477 31.780 32.500 -0.405 0.000 0.755 83 K HN 0.502 nan 8.250 nan 0.000 0.465 84 S N 1.398 117.168 115.700 0.116 0.000 2.355 84 S HA -0.087 4.390 4.470 0.012 0.000 0.222 84 S C 2.334 177.099 174.600 0.275 0.000 1.031 84 S CA 1.073 59.436 58.200 0.272 0.000 0.993 84 S CB -0.430 63.062 63.200 0.486 0.000 0.859 84 S HN 0.233 nan 8.310 nan 0.000 0.453 85 A N 3.224 126.217 122.820 0.288 0.000 1.873 85 A HA -0.178 4.149 4.320 0.012 0.000 0.218 85 A C 2.438 180.018 177.584 -0.006 0.000 1.193 85 A CA 1.804 53.834 52.037 -0.012 0.000 0.629 85 A CB -0.790 18.151 19.000 -0.098 0.000 0.826 85 A HN 0.654 nan 8.150 nan 0.000 0.447 86 R N -0.584 119.924 120.500 0.013 0.000 2.096 86 R HA -0.023 4.324 4.340 0.012 0.000 0.235 86 R C 2.088 178.423 176.300 0.057 0.000 1.127 86 R CA 1.301 57.404 56.100 0.005 0.000 0.968 86 R CB -0.552 29.735 30.300 -0.023 0.000 0.861 86 R HN 0.490 nan 8.270 nan 0.000 0.440 87 L N 0.607 121.897 121.223 0.112 0.000 1.993 87 L HA -0.138 4.209 4.340 0.012 0.000 0.206 87 L C 2.517 179.605 176.870 0.364 0.000 1.074 87 L CA 1.278 56.249 54.840 0.218 0.000 0.746 87 L CB -0.615 41.563 42.059 0.197 0.000 0.896 87 L HN 0.101 nan 8.230 nan 0.000 0.435 88 I N 0.362 121.196 120.570 0.440 0.000 2.093 88 I HA -0.419 3.758 4.170 0.012 0.000 0.239 88 I C 2.532 178.804 176.117 0.257 0.000 1.026 88 I CA 1.829 63.396 61.300 0.446 0.000 1.295 88 I CB -0.504 37.678 38.000 0.303 0.000 1.007 88 I HN 0.239 nan 8.210 nan 0.000 0.401 89 L N 0.034 121.327 121.223 0.117 0.000 2.131 89 L HA -0.199 4.148 4.340 0.012 0.000 0.210 89 L C 2.359 179.250 176.870 0.034 0.000 1.092 89 L CA 1.180 56.056 54.840 0.060 0.000 0.759 89 L CB -0.601 41.453 42.059 -0.008 0.000 0.903 89 L HN 0.227 nan 8.230 nan 0.000 0.435 90 K N 0.358 120.773 120.400 0.024 0.000 2.459 90 K HA -0.072 4.255 4.320 0.012 0.000 0.193 90 K C 1.893 178.435 176.600 -0.097 0.000 1.030 90 K CA 0.845 57.120 56.287 -0.020 0.000 1.026 90 K CB 0.130 32.629 32.500 -0.002 0.000 0.809 90 K HN -0.033 nan 8.250 nan 0.000 0.504 91 K N -0.519 119.785 120.400 -0.161 0.000 2.380 91 K HA 0.130 4.457 4.320 0.012 0.000 0.198 91 K C -0.787 175.359 176.600 -0.757 0.000 1.070 91 K CA 0.213 56.197 56.287 -0.506 0.000 1.040 91 K CB 0.574 32.554 32.500 -0.867 0.000 0.903 91 K HN 0.096 nan 8.250 nan 0.000 0.549 92 F N 2.640 122.502 119.950 -0.146 0.000 2.646 92 F HA 0.133 4.666 4.527 0.011 0.000 0.336 92 F C 1.130 176.887 175.800 -0.071 0.000 1.437 92 F CA -0.749 57.187 58.000 -0.107 0.000 1.142 92 F CB 1.170 40.113 39.000 -0.094 0.000 1.530 92 F HN -0.115 nan 8.300 nan 0.000 0.591 93 Q N -0.074 119.743 119.800 0.029 0.000 2.242 93 Q HA -0.277 4.070 4.340 0.012 0.000 0.211 93 Q C 1.456 177.477 176.000 0.037 0.000 0.992 93 Q CA 2.141 57.954 55.803 0.016 0.000 0.889 93 Q CB -0.279 28.449 28.738 -0.016 0.000 0.913 93 Q HN 0.582 nan 8.270 nan 0.000 0.422 94 E N 0.782 121.021 120.200 0.064 0.000 2.033 94 E HA -0.097 4.260 4.350 0.012 0.000 0.199 94 E C 2.226 178.851 176.600 0.041 0.000 1.011 94 E CA 1.659 58.091 56.400 0.052 0.000 0.815 94 E CB -0.408 29.336 29.700 0.074 0.000 0.755 94 E HN 0.408 nan 8.360 nan 0.000 0.451 95 L N 0.466 121.722 121.223 0.056 0.000 1.970 95 L HA -0.271 4.076 4.340 0.012 0.000 0.212 95 L C 2.624 179.502 176.870 0.013 0.000 1.071 95 L CA 1.803 56.655 54.840 0.020 0.000 0.751 95 L CB -0.561 41.497 42.059 -0.000 0.000 0.889 95 L HN 0.200 nan 8.230 nan 0.000 0.432 96 K N 0.193 120.601 120.400 0.014 0.000 2.148 96 K HA -0.322 4.004 4.320 0.012 0.000 0.213 96 K C 2.169 178.774 176.600 0.008 0.000 1.050 96 K CA 2.112 58.399 56.287 0.000 0.000 0.932 96 K CB -0.061 32.440 32.500 0.001 0.000 0.717 96 K HN 0.192 nan 8.250 nan 0.000 0.462 97 K N -0.391 120.016 120.400 0.011 0.000 2.076 97 K HA -0.053 4.274 4.320 0.012 0.000 0.204 97 K C 2.109 178.715 176.600 0.010 0.000 1.051 97 K CA 1.415 57.707 56.287 0.008 0.000 0.949 97 K CB 0.065 32.568 32.500 0.004 0.000 0.726 97 K HN 0.264 nan 8.250 nan 0.000 0.443 98 S N -0.564 115.142 115.700 0.011 0.000 2.501 98 S HA -0.063 4.414 4.470 0.012 0.000 0.220 98 S C 1.655 176.278 174.600 0.038 0.000 0.997 98 S CA 0.964 59.163 58.200 -0.002 0.000 0.919 98 S CB 0.022 63.215 63.200 -0.011 0.000 0.778 98 S HN 0.333 nan 8.310 nan 0.000 0.523 99 T N -0.199 114.415 114.554 0.101 0.000 3.122 99 T HA 0.243 4.600 4.350 0.012 0.000 0.250 99 T C 0.566 175.391 174.700 0.209 0.000 1.067 99 T CA 0.058 62.304 62.100 0.243 0.000 0.966 99 T CB -0.737 68.190 68.868 0.098 0.000 1.002 99 T HN 0.422 nan 8.240 nan 0.000 0.542 100 N N 0.942 119.710 118.700 0.114 0.000 2.765 100 N HA -0.272 4.475 4.740 0.012 0.000 0.248 100 N C 1.152 176.693 175.510 0.051 0.000 1.063 100 N CA 1.480 54.578 53.050 0.081 0.000 0.862 100 N CB -1.616 36.942 38.487 0.120 0.000 1.145 100 N HN 0.899 nan 8.380 nan 0.000 0.581 101 G N -0.237 108.580 108.800 0.027 0.000 2.561 101 G HA2 -0.263 3.704 3.960 0.012 0.000 0.203 101 G HA3 -0.263 3.704 3.960 0.012 0.000 0.203 101 G C -0.288 174.580 174.900 -0.053 0.000 1.101 101 G CA 0.107 45.200 45.100 -0.013 0.000 0.711 101 G HN 0.238 nan 8.290 nan 0.000 0.511 102 K N 1.887 122.264 120.400 -0.038 0.000 2.237 102 K HA 0.347 4.674 4.320 0.012 0.000 0.283 102 K C 1.145 177.629 176.600 -0.193 0.000 1.080 102 K CA -0.175 56.049 56.287 -0.105 0.000 0.965 102 K CB 1.790 34.230 32.500 -0.099 0.000 1.098 102 K HN 0.326 nan 8.250 nan 0.000 0.434 103 L N 2.164 123.200 121.223 -0.312 0.000 2.095 103 L HA 0.074 4.421 4.340 0.012 0.000 0.204 103 L C 0.231 176.822 176.870 -0.466 0.000 1.080 103 L CA 1.352 55.877 54.840 -0.525 0.000 0.759 103 L CB -0.017 41.524 42.059 -0.863 0.000 0.914 103 L HN 0.497 nan 8.230 nan 0.000 0.439 104 W N -0.715 120.585 121.300 0.000 0.000 2.492 104 W HA 0.520 5.188 4.660 0.014 0.000 0.373 104 W C 0.638 177.140 176.519 -0.028 0.000 1.323 104 W CA -0.528 56.835 57.345 0.031 0.000 1.406 104 W CB 0.104 29.570 29.460 0.010 0.000 1.398 104 W HN -0.055 nan 8.180 nan 0.000 0.671 105 T N -0.848 113.893 114.554 0.311 0.000 2.912 105 T HA 0.287 4.644 4.350 0.012 0.000 0.280 105 T C 0.789 175.580 174.700 0.153 0.000 0.989 105 T CA -0.949 61.245 62.100 0.155 0.000 0.995 105 T CB 1.322 70.270 68.868 0.135 0.000 1.077 105 T HN 0.539 nan 8.240 nan 0.000 0.531 106 R N 0.961 121.523 120.500 0.103 0.000 2.423 106 R HA 0.272 4.619 4.340 0.012 0.000 0.248 106 R C -0.321 176.056 176.300 0.127 0.000 1.019 106 R CA -0.364 55.794 56.100 0.097 0.000 1.119 106 R CB -1.045 29.296 30.300 0.068 0.000 1.176 106 R HN 0.395 nan 8.270 nan 0.000 0.526 107 S N 0.718 116.506 115.700 0.146 0.000 2.607 107 S HA 0.709 5.186 4.470 0.012 0.000 0.303 107 S C -1.120 173.640 174.600 0.268 0.000 1.086 107 S CA -0.632 57.656 58.200 0.147 0.000 0.995 107 S CB 1.187 64.442 63.200 0.092 0.000 1.084 107 S HN 0.453 nan 8.310 nan 0.000 0.507 108 Y N -0.464 119.917 120.300 0.134 0.000 2.638 108 Y HA 0.795 5.351 4.550 0.009 0.000 0.335 108 Y C -1.730 174.348 175.900 0.296 0.000 1.155 108 Y CA -1.629 56.609 58.100 0.229 0.000 1.046 108 Y CB 0.826 39.380 38.460 0.155 0.000 1.303 108 Y HN 0.536 nan 8.280 nan 0.000 0.460 109 F N 2.451 122.616 119.950 0.358 0.000 2.507 109 F HA 0.765 5.302 4.527 0.017 0.000 0.325 109 F C -1.859 174.120 175.800 0.298 0.000 1.116 109 F CA -1.171 56.950 58.000 0.203 0.000 0.930 109 F CB 1.802 40.876 39.000 0.123 0.000 1.146 109 F HN 0.654 nan 8.300 nan 0.000 0.447 110 V N 5.342 124.953 119.914 -0.505 0.000 2.638 110 V HA 0.764 4.891 4.120 0.012 0.000 0.306 110 V C -1.569 174.142 176.094 -0.639 0.000 1.052 110 V CA -0.120 61.922 62.300 -0.430 0.000 0.885 110 V CB 1.968 33.666 31.823 -0.209 0.000 0.999 110 V HN 0.883 nan 8.190 nan 0.000 0.424 111 S N 4.073 119.594 115.700 -0.299 0.000 2.619 111 S HA 0.646 5.123 4.470 0.012 0.000 0.280 111 S C -0.242 174.415 174.600 0.095 0.000 1.150 111 S CA -0.032 58.097 58.200 -0.118 0.000 0.978 111 S CB 1.514 64.728 63.200 0.024 0.000 1.041 111 S HN 1.255 nan 8.310 nan 0.000 0.485 112 T N 2.143 116.736 114.554 0.064 0.000 2.813 112 T HA 0.697 5.054 4.350 0.012 0.000 0.297 112 T C 0.114 174.872 174.700 0.097 0.000 1.036 112 T CA -0.507 61.626 62.100 0.054 0.000 1.044 112 T CB 0.862 69.738 68.868 0.013 0.000 0.993 112 T HN 0.850 nan 8.240 nan 0.000 0.535 113 S N -1.144 114.600 115.700 0.074 0.000 2.570 113 S HA 0.866 5.342 4.470 0.012 0.000 0.270 113 S C -0.155 174.484 174.600 0.065 0.000 1.149 113 S CA -0.555 57.719 58.200 0.122 0.000 0.837 113 S CB 1.441 64.806 63.200 0.276 0.000 1.124 113 S HN 2.153 nan 8.310 nan 0.000 0.465 114 G N 0.806 109.647 108.800 0.067 0.000 2.592 114 G HA2 0.131 4.098 3.960 0.012 0.000 0.685 114 G HA3 0.131 4.098 3.960 0.012 0.000 0.685 114 G C -1.735 173.185 174.900 0.033 0.000 1.278 114 G CA -1.144 43.977 45.100 0.035 0.000 0.822 114 G HN 0.931 nan 8.290 nan 0.000 0.652 115 N N -0.037 118.685 118.700 0.036 0.000 2.576 115 N HA 0.445 5.192 4.740 0.012 0.000 0.269 115 N C -0.381 175.160 175.510 0.052 0.000 1.058 115 N CA -0.764 52.308 53.050 0.038 0.000 0.860 115 N CB 2.416 40.922 38.487 0.031 0.000 1.249 115 N HN 0.455 nan 8.380 nan 0.000 0.525 116 V N 2.241 122.190 119.914 0.059 0.000 2.427 116 V HA 0.132 4.259 4.120 0.012 0.000 0.268 116 V C 0.747 176.881 176.094 0.066 0.000 1.046 116 V CA -0.527 61.824 62.300 0.084 0.000 0.970 116 V CB 0.597 32.473 31.823 0.089 0.000 1.001 116 V HN 0.735 nan 8.190 nan 0.000 0.476 117 S N 3.607 119.351 115.700 0.074 0.000 2.560 117 S HA 0.050 4.527 4.470 0.012 0.000 0.284 117 S C 1.240 175.863 174.600 0.038 0.000 1.327 117 S CA 0.063 58.294 58.200 0.052 0.000 1.055 117 S CB 1.039 64.272 63.200 0.055 0.000 0.868 117 S HN 1.053 nan 8.310 nan 0.000 0.506 118 S N 0.759 116.478 115.700 0.031 0.000 2.607 118 S HA 0.074 4.551 4.470 0.012 0.000 0.224 118 S C 0.895 175.510 174.600 0.025 0.000 0.969 118 S CA 0.197 58.413 58.200 0.027 0.000 0.927 118 S CB -0.340 62.876 63.200 0.026 0.000 0.772 118 S HN 0.771 nan 8.310 nan 0.000 0.533 119 E N 1.913 122.127 120.200 0.023 0.000 2.102 119 E HA 0.016 4.373 4.350 0.012 0.000 0.190 119 E C 2.224 178.828 176.600 0.008 0.000 0.971 119 E CA 1.583 57.994 56.400 0.019 0.000 0.821 119 E CB -0.512 29.201 29.700 0.022 0.000 0.777 119 E HN 0.749 nan 8.360 nan 0.000 0.460 120 T N -0.025 114.524 114.554 -0.008 0.000 2.904 120 T HA -0.040 4.317 4.350 0.012 0.000 0.267 120 T C 1.999 176.661 174.700 -0.063 0.000 1.059 120 T CA 0.733 62.793 62.100 -0.067 0.000 1.137 120 T CB -0.346 68.437 68.868 -0.142 0.000 0.879 120 T HN 0.028 nan 8.240 nan 0.000 0.467 121 I N 1.557 122.112 120.570 -0.026 0.000 2.087 121 I HA -0.277 3.900 4.170 0.012 0.000 0.240 121 I C 2.768 178.925 176.117 0.066 0.000 1.054 121 I CA 1.612 62.924 61.300 0.020 0.000 1.311 121 I CB -0.483 37.533 38.000 0.027 0.000 1.024 121 I HN 0.165 nan 8.210 nan 0.000 0.402 122 K N 0.807 121.235 120.400 0.047 0.000 2.074 122 K HA -0.279 4.048 4.320 0.012 0.000 0.209 122 K C 2.141 178.770 176.600 0.048 0.000 1.048 122 K CA 1.721 58.040 56.287 0.053 0.000 0.926 122 K CB -0.370 32.154 32.500 0.040 0.000 0.713 122 K HN 0.312 nan 8.250 nan 0.000 0.444 123 K N 0.424 120.841 120.400 0.030 0.000 1.991 123 K HA -0.245 4.082 4.320 0.012 0.000 0.212 123 K C 2.252 178.868 176.600 0.027 0.000 1.049 123 K CA 1.616 57.913 56.287 0.017 0.000 0.932 123 K CB -0.432 32.062 32.500 -0.009 0.000 0.717 123 K HN 0.047 nan 8.250 nan 0.000 0.441 124 Y N 1.839 122.081 120.300 -0.096 0.000 2.062 124 Y HA -0.345 4.213 4.550 0.013 0.000 0.276 124 Y C 1.792 177.649 175.900 -0.072 0.000 1.189 124 Y CA 2.021 60.060 58.100 -0.101 0.000 1.130 124 Y CB -0.396 37.986 38.460 -0.129 0.000 0.959 124 Y HN 0.087 nan 8.280 nan 0.000 0.499 125 I N 0.421 120.929 120.570 -0.104 0.000 2.069 125 I HA -0.318 3.859 4.170 0.012 0.000 0.237 125 I C 2.396 178.457 176.117 -0.093 0.000 1.053 125 I CA 1.848 63.050 61.300 -0.164 0.000 1.311 125 I CB -1.681 36.351 38.000 0.054 0.000 1.030 125 I HN 0.289 nan 8.210 nan 0.000 0.398 126 E N 0.943 121.173 120.200 0.050 0.000 2.058 126 E HA -0.235 4.122 4.350 0.012 0.000 0.194 126 E C 1.904 178.528 176.600 0.041 0.000 0.997 126 E CA 1.468 57.936 56.400 0.113 0.000 0.801 126 E CB -0.389 29.356 29.700 0.076 0.000 0.746 126 E HN 0.742 nan 8.360 nan 0.000 0.450 127 E N 0.332 120.508 120.200 -0.039 0.000 2.512 127 E HA -0.086 4.271 4.350 0.012 0.000 0.195 127 E C 1.510 178.016 176.600 -0.157 0.000 1.083 127 E CA 0.231 56.593 56.400 -0.062 0.000 0.873 127 E CB 0.195 29.872 29.700 -0.038 0.000 0.897 127 E HN 0.079 nan 8.360 nan 0.000 0.514 128 Q N -0.038 119.594 119.800 -0.280 0.000 2.178 128 Q HA -0.007 4.340 4.340 0.012 0.000 0.195 128 Q C 1.550 177.411 176.000 -0.232 0.000 0.960 128 Q CA 0.874 56.438 55.803 -0.398 0.000 0.843 128 Q CB -0.480 27.810 28.738 -0.746 0.000 0.927 128 Q HN 0.470 nan 8.270 nan 0.000 0.487 129 W N 2.113 123.325 121.300 -0.146 0.000 2.305 129 W HA -0.172 4.498 4.660 0.017 0.000 0.308 129 W C 1.405 177.881 176.519 -0.071 0.000 1.226 129 W CA 0.747 58.037 57.345 -0.093 0.000 1.253 129 W CB -0.132 29.283 29.460 -0.075 0.000 1.146 129 W HN 0.062 nan 8.180 nan 0.000 0.507 130 A N 0.000 122.920 122.820 0.167 0.000 2.254 130 A HA 0.000 4.327 4.320 0.012 0.000 0.244 130 A CA 0.000 52.087 52.037 0.082 0.000 0.836 130 A CB 0.000 19.029 19.000 0.048 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486