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 3pd5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEEARVE 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 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 R N 3.236 123.779 120.500 0.072 0.000 2.338 2 R HA 0.781 5.103 4.340 -0.031 0.000 0.317 2 R C -1.460 174.905 176.300 0.109 0.000 0.968 2 R CA -0.615 55.534 56.100 0.082 0.000 0.849 2 R CB 1.921 32.271 30.300 0.084 0.000 1.128 2 R HN 0.545 nan 8.270 nan 0.000 0.448 3 V N 4.326 124.298 119.914 0.096 0.000 2.588 3 V HA 0.412 4.514 4.120 -0.031 0.000 0.304 3 V C -0.691 175.466 176.094 0.104 0.000 1.042 3 V CA -1.021 61.343 62.300 0.108 0.000 0.877 3 V CB 2.120 33.988 31.823 0.074 0.000 0.996 3 V HN 0.484 nan 8.190 nan 0.000 0.425 4 L N 6.262 127.569 121.223 0.140 0.000 2.319 4 L HA 0.646 4.968 4.340 -0.031 0.000 0.281 4 L C -0.883 176.073 176.870 0.144 0.000 1.005 4 L CA 0.024 54.936 54.840 0.120 0.000 0.828 4 L CB 1.165 43.279 42.059 0.090 0.000 1.227 4 L HN 0.571 nan 8.230 nan 0.000 0.415 5 L N 6.561 127.832 121.223 0.080 0.000 2.282 5 L HA 0.555 4.877 4.340 -0.031 0.000 0.288 5 L C -0.599 176.303 176.870 0.053 0.000 1.033 5 L CA -0.343 54.528 54.840 0.052 0.000 0.807 5 L CB 1.403 43.471 42.059 0.014 0.000 1.209 5 L HN 0.538 nan 8.230 nan 0.000 0.423 6 I N 2.386 122.990 120.570 0.057 0.000 2.439 6 I HA 0.211 4.362 4.170 -0.031 0.000 0.283 6 I C -0.243 175.913 176.117 0.065 0.000 1.023 6 I CA -0.455 60.875 61.300 0.050 0.000 1.100 6 I CB 1.584 39.636 38.000 0.088 0.000 1.238 6 I HN 0.621 nan 8.210 nan 0.000 0.445 7 H N 6.178 125.209 119.070 -0.065 0.000 2.864 7 H HA 0.377 4.914 4.556 -0.031 0.000 0.281 7 H C -0.255 175.036 175.328 -0.062 0.000 1.093 7 H CA -0.332 55.696 56.048 -0.033 0.000 1.453 7 H CB 0.768 30.553 29.762 0.038 0.000 1.462 7 H HN 0.710 nan 8.280 nan 0.000 0.480 8 S N 3.036 118.758 115.700 0.037 0.000 2.634 8 S HA 0.121 4.572 4.470 -0.031 0.000 0.296 8 S C 0.580 175.093 174.600 -0.143 0.000 1.104 8 S CA -0.983 57.133 58.200 -0.140 0.000 0.920 8 S CB 1.892 64.979 63.200 -0.188 0.000 1.111 8 S HN 0.666 nan 8.310 nan 0.000 0.493 9 D N 0.119 120.390 120.400 -0.216 0.000 2.218 9 D HA 0.077 4.699 4.640 -0.031 0.000 0.204 9 D C 0.267 176.610 176.300 0.072 0.000 0.976 9 D CA 2.039 56.000 54.000 -0.066 0.000 0.853 9 D CB -0.317 40.487 40.800 0.007 0.000 0.939 9 D HN 0.744 nan 8.370 nan 0.000 0.481 10 Y N -2.005 118.299 120.300 0.006 0.000 2.810 10 Y HA 0.490 5.018 4.550 -0.036 0.000 0.355 10 Y C -1.930 173.963 175.900 -0.012 0.000 1.211 10 Y CA -1.632 56.471 58.100 0.005 0.000 1.112 10 Y CB 0.673 39.135 38.460 0.004 0.000 1.383 10 Y HN -0.229 nan 8.280 nan 0.000 0.458 11 I N 1.388 122.055 120.570 0.162 0.000 2.722 11 I HA 0.733 4.884 4.170 -0.031 0.000 0.295 11 I C -1.550 174.634 176.117 0.111 0.000 1.161 11 I CA -0.742 60.579 61.300 0.035 0.000 1.032 11 I CB 2.280 40.090 38.000 -0.316 0.000 1.244 11 I HN 0.881 nan 8.210 nan 0.000 0.421 12 E N 5.923 126.233 120.200 0.184 0.000 2.352 12 E HA 0.556 4.888 4.350 -0.031 0.000 0.280 12 E C -2.166 174.591 176.600 0.263 0.000 0.930 12 E CA -0.559 55.918 56.400 0.128 0.000 0.765 12 E CB 1.961 31.720 29.700 0.098 0.000 1.219 12 E HN 0.547 nan 8.360 nan 0.000 0.434 13 Y N 0.509 120.907 120.300 0.164 0.000 2.689 13 Y HA 0.720 5.249 4.550 -0.035 0.000 0.333 13 Y C -1.466 174.531 175.900 0.162 0.000 1.190 13 Y CA -1.046 57.196 58.100 0.238 0.000 1.063 13 Y CB 1.760 40.385 38.460 0.274 0.000 1.294 13 Y HN 0.490 nan 8.280 nan 0.000 0.466 14 E N 1.474 121.906 120.200 0.388 0.000 2.343 14 E HA 0.453 4.785 4.350 -0.031 0.000 0.288 14 E C -1.878 174.912 176.600 0.317 0.000 0.907 14 E CA -0.717 55.822 56.400 0.232 0.000 0.792 14 E CB 2.640 32.410 29.700 0.118 0.000 1.275 14 E HN 0.718 nan 8.360 nan 0.000 0.402 15 V N 4.685 124.763 119.914 0.273 0.000 2.740 15 V HA 0.079 4.180 4.120 -0.031 0.000 0.303 15 V C 0.729 176.949 176.094 0.210 0.000 1.054 15 V CA 0.429 62.855 62.300 0.209 0.000 1.106 15 V CB 1.057 32.898 31.823 0.030 0.000 0.957 15 V HN 0.661 nan 8.190 nan 0.000 0.486 16 K N 1.869 122.431 120.400 0.270 0.000 3.690 16 K HA 0.412 4.713 4.320 -0.031 0.000 0.291 16 K C -0.444 176.324 176.600 0.281 0.000 0.984 16 K CA -0.617 55.814 56.287 0.239 0.000 1.581 16 K CB -0.092 32.542 32.500 0.225 0.000 3.336 16 K HN 0.565 nan 8.250 nan 0.000 0.998 17 D N 1.826 122.405 120.400 0.298 0.000 2.411 17 D HA 0.184 4.806 4.640 -0.031 0.000 0.251 17 D C -0.255 176.228 176.300 0.305 0.000 1.201 17 D CA -0.018 54.157 54.000 0.291 0.000 0.996 17 D CB 0.511 41.470 40.800 0.266 0.000 1.101 17 D HN 0.048 nan 8.370 nan 0.000 0.504 18 K N 0.259 120.726 120.400 0.111 0.000 2.201 18 K HA 0.508 4.809 4.320 -0.031 0.000 0.278 18 K C 0.295 176.723 176.600 -0.287 0.000 1.027 18 K CA -0.559 55.607 56.287 -0.201 0.000 0.909 18 K CB 1.626 33.962 32.500 -0.273 0.000 1.062 18 K HN 0.343 nan 8.250 nan 0.000 0.465 19 A N 4.158 126.579 122.820 -0.665 0.000 1.984 19 A HA 0.134 4.435 4.320 -0.031 0.000 0.214 19 A C 0.585 177.933 177.584 -0.393 0.000 1.173 19 A CA 0.580 52.093 52.037 -0.873 0.000 0.673 19 A CB 0.040 18.365 19.000 -1.124 0.000 0.830 19 A HN 0.562 nan 8.150 nan 0.000 0.453 20 L N -1.834 119.189 121.223 -0.334 0.000 2.313 20 L HA 0.401 4.723 4.340 -0.031 0.000 0.268 20 L C 1.141 177.920 176.870 -0.152 0.000 1.010 20 L CA -0.815 53.908 54.840 -0.195 0.000 0.814 20 L CB 1.485 43.455 42.059 -0.148 0.000 1.304 20 L HN 0.044 nan 8.230 nan 0.000 0.441 21 K N 0.897 121.244 120.400 -0.089 0.000 2.031 21 K HA 0.008 4.310 4.320 -0.031 0.000 0.205 21 K C 0.412 176.972 176.600 -0.067 0.000 1.049 21 K CA 1.383 57.631 56.287 -0.065 0.000 0.939 21 K CB 0.152 32.629 32.500 -0.037 0.000 0.717 21 K HN 0.458 nan 8.250 nan 0.000 0.438 22 N N 2.156 120.824 118.700 -0.053 0.000 3.044 22 N HA 0.223 4.944 4.740 -0.031 0.000 0.254 22 N C -2.588 172.901 175.510 -0.034 0.000 1.253 22 N CA -1.081 51.946 53.050 -0.039 0.000 0.944 22 N CB 1.088 39.564 38.487 -0.019 0.000 1.217 22 N HN 0.266 nan 8.380 nan 0.000 0.498 23 P HA 0.191 nan 4.420 nan 0.000 0.282 23 P C -0.123 177.203 177.300 0.042 0.000 1.259 23 P CA -0.419 62.631 63.100 -0.084 0.000 0.826 23 P CB 1.707 33.138 31.700 -0.449 0.000 1.064 24 E N 2.427 122.734 120.200 0.179 0.000 2.529 24 E HA 0.005 4.336 4.350 -0.031 0.000 0.259 24 E C -1.679 175.067 176.600 0.242 0.000 0.966 24 E CA -1.156 55.351 56.400 0.179 0.000 0.937 24 E CB 0.099 29.917 29.700 0.198 0.000 0.923 24 E HN 0.272 nan 8.360 nan 0.000 0.468 25 P HA 0.129 nan 4.420 nan 0.000 0.275 25 P C -0.434 176.914 177.300 0.081 0.000 1.228 25 P CA 0.148 63.321 63.100 0.121 0.000 0.786 25 P CB 0.530 32.266 31.700 0.061 0.000 0.927 26 I N -1.464 119.139 120.570 0.056 0.000 2.969 26 I HA 0.557 4.709 4.170 -0.031 0.000 0.307 26 I C -0.005 176.104 176.117 -0.013 0.000 1.149 26 I CA -1.166 60.122 61.300 -0.020 0.000 1.008 26 I CB 2.262 40.181 38.000 -0.135 0.000 1.232 26 I HN 0.300 nan 8.210 nan 0.000 0.435 27 S N 1.501 117.190 115.700 -0.019 0.000 2.686 27 S HA 0.280 4.731 4.470 -0.031 0.000 0.270 27 S C 0.816 175.412 174.600 -0.008 0.000 1.194 27 S CA 0.016 58.212 58.200 -0.006 0.000 0.990 27 S CB 1.752 64.951 63.200 -0.002 0.000 1.029 27 S HN 0.826 nan 8.310 nan 0.000 0.560 28 E N 0.779 120.979 120.200 0.001 0.000 2.051 28 E HA -0.184 4.148 4.350 -0.031 0.000 0.192 28 E C 1.480 178.082 176.600 0.002 0.000 0.991 28 E CA 1.921 58.322 56.400 0.003 0.000 0.799 28 E CB -0.612 29.092 29.700 0.007 0.000 0.748 28 E HN 0.789 nan 8.360 nan 0.000 0.449 29 D N -0.580 119.824 120.400 0.007 0.000 2.178 29 D HA -0.136 4.486 4.640 -0.031 0.000 0.201 29 D C 1.679 177.997 176.300 0.030 0.000 0.980 29 D CA 0.993 55.000 54.000 0.013 0.000 0.842 29 D CB -0.120 40.691 40.800 0.018 0.000 0.948 29 D HN 0.295 nan 8.370 nan 0.000 0.472 30 M N -0.358 119.260 119.600 0.029 0.000 2.632 30 M HA -0.030 4.431 4.480 -0.031 0.000 0.256 30 M C 1.862 178.233 176.300 0.118 0.000 1.080 30 M CA 0.620 55.959 55.300 0.064 0.000 1.084 30 M CB 0.125 32.716 32.600 -0.015 0.000 1.439 30 M HN -0.071 nan 8.290 nan 0.000 0.509 31 K N 0.314 120.745 120.400 0.052 0.000 2.097 31 K HA 0.006 4.307 4.320 -0.031 0.000 0.205 31 K C 0.498 177.150 176.600 0.087 0.000 1.050 31 K CA 0.896 57.218 56.287 0.059 0.000 0.938 31 K CB 0.266 32.772 32.500 0.011 0.000 0.718 31 K HN 0.347 nan 8.250 nan 0.000 0.442 32 R N -0.508 119.943 120.500 -0.082 0.000 2.750 32 R HA 0.467 4.788 4.340 -0.031 0.000 0.281 32 R C -0.554 175.382 176.300 -0.607 0.000 0.972 32 R CA -0.659 55.204 56.100 -0.395 0.000 0.912 32 R CB 2.251 32.429 30.300 -0.202 0.000 1.187 32 R HN 0.102 nan 8.270 nan 0.000 0.464 33 G N 0.853 109.009 108.800 -1.073 0.000 2.718 33 G HA2 0.603 4.545 3.960 -0.031 0.000 0.295 33 G HA3 0.603 4.545 3.960 -0.031 0.000 0.295 33 G C -1.751 172.994 174.900 -0.259 0.000 1.421 33 G CA -0.579 44.203 45.100 -0.529 0.000 0.902 33 G HN 0.414 nan 8.290 nan 0.000 0.501 34 R N 0.325 120.811 120.500 -0.024 0.000 2.522 34 R HA 0.684 5.006 4.340 -0.031 0.000 0.273 34 R C -1.623 174.734 176.300 0.095 0.000 1.133 34 R CA -0.538 55.573 56.100 0.018 0.000 0.969 34 R CB 1.536 31.823 30.300 -0.022 0.000 1.235 34 R HN 0.687 nan 8.270 nan 0.000 0.433 35 M N 3.113 122.785 119.600 0.119 0.000 2.386 35 M HA 0.502 4.963 4.480 -0.031 0.000 0.293 35 M C -1.054 175.337 176.300 0.152 0.000 1.120 35 M CA -0.641 54.752 55.300 0.154 0.000 0.909 35 M CB 1.952 34.695 32.600 0.239 0.000 1.661 35 M HN 0.636 nan 8.290 nan 0.000 0.452 36 E N 2.291 122.576 120.200 0.142 0.000 2.280 36 E HA 0.204 4.535 4.350 -0.031 0.000 0.261 36 E C -0.496 176.187 176.600 0.138 0.000 1.088 36 E CA -0.194 56.296 56.400 0.150 0.000 0.915 36 E CB 0.528 30.298 29.700 0.117 0.000 1.141 36 E HN 0.607 nan 8.360 nan 0.000 0.433 37 E N -0.278 120.002 120.200 0.132 0.000 2.023 37 E HA -0.190 4.142 4.350 -0.031 0.000 0.164 37 E C -0.482 176.221 176.600 0.172 0.000 1.456 37 E CA 0.572 57.056 56.400 0.140 0.000 0.617 37 E CB -1.468 28.312 29.700 0.134 0.000 1.042 37 E HN 0.250 nan 8.360 nan 0.000 0.301 38 V N 1.548 121.558 119.914 0.161 0.000 2.769 38 V HA 0.505 4.607 4.120 -0.031 0.000 0.312 38 V C -0.690 175.489 176.094 0.143 0.000 1.061 38 V CA -1.221 61.162 62.300 0.139 0.000 0.931 38 V CB 2.066 33.962 31.823 0.121 0.000 1.010 38 V HN 0.334 nan 8.190 nan 0.000 0.433 39 L N 7.225 128.474 121.223 0.043 0.000 2.261 39 L HA 0.557 4.879 4.340 -0.031 0.000 0.289 39 L C -0.469 176.385 176.870 -0.026 0.000 1.059 39 L CA 0.346 55.175 54.840 -0.020 0.000 0.816 39 L CB 1.122 43.085 42.059 -0.160 0.000 1.191 39 L HN 0.516 nan 8.230 nan 0.000 0.431 40 V N 5.534 125.421 119.914 -0.044 0.000 2.406 40 V HA 0.630 4.732 4.120 -0.031 0.000 0.272 40 V C 0.580 176.552 176.094 -0.204 0.000 1.043 40 V CA -0.324 61.888 62.300 -0.147 0.000 0.915 40 V CB 0.924 32.552 31.823 -0.324 0.000 0.988 40 V HN 0.939 nan 8.190 nan 0.000 0.466 41 A N 5.890 128.602 122.820 -0.180 0.000 2.273 41 A HA 0.743 5.044 4.320 -0.031 0.000 0.320 41 A C -0.743 176.741 177.584 -0.167 0.000 1.358 41 A CA -0.331 51.636 52.037 -0.116 0.000 0.910 41 A CB -0.118 18.857 19.000 -0.042 0.000 1.159 41 A HN 0.612 nan 8.150 nan 0.000 0.526 42 F N 2.517 122.445 119.950 -0.036 0.000 2.411 42 F HA 0.509 5.018 4.527 -0.030 0.000 0.355 42 F C 0.301 176.150 175.800 0.081 0.000 1.117 42 F CA -0.104 57.858 58.000 -0.063 0.000 1.139 42 F CB 1.085 39.833 39.000 -0.420 0.000 1.120 42 F HN 0.355 nan 8.300 nan 0.000 0.493 43 I N 2.413 123.177 120.570 0.323 0.000 2.498 43 I HA 0.288 4.440 4.170 -0.031 0.000 0.290 43 I C -0.561 175.708 176.117 0.254 0.000 1.032 43 I CA -0.510 60.935 61.300 0.243 0.000 1.073 43 I CB 2.018 40.111 38.000 0.156 0.000 1.251 43 I HN 0.345 nan 8.210 nan 0.000 0.426 44 S N 4.892 120.709 115.700 0.196 0.000 2.448 44 S HA 0.391 4.842 4.470 -0.031 0.000 0.320 44 S C -0.184 174.475 174.600 0.098 0.000 1.071 44 S CA -0.554 57.726 58.200 0.133 0.000 1.113 44 S CB 1.265 64.524 63.200 0.098 0.000 0.972 44 S HN 0.284 nan 8.310 nan 0.000 0.465 45 V N 4.692 124.666 119.914 0.100 0.000 2.488 45 V HA 0.213 4.314 4.120 -0.031 0.000 0.277 45 V C 0.530 176.657 176.094 0.054 0.000 1.046 45 V CA -0.160 62.187 62.300 0.079 0.000 0.986 45 V CB 0.567 32.445 31.823 0.091 0.000 0.989 45 V HN 0.780 nan 8.190 nan 0.000 0.475 46 E N 2.871 123.095 120.200 0.040 0.000 2.239 46 E HA 0.293 4.624 4.350 -0.031 0.000 0.261 46 E C 0.604 177.217 176.600 0.020 0.000 1.016 46 E CA -0.840 55.576 56.400 0.027 0.000 0.882 46 E CB 1.234 30.949 29.700 0.025 0.000 1.190 46 E HN 0.511 nan 8.360 nan 0.000 0.415 47 K N 0.926 121.334 120.400 0.014 0.000 2.063 47 K HA -0.176 4.125 4.320 -0.031 0.000 0.208 47 K C 1.711 178.316 176.600 0.009 0.000 1.048 47 K CA 2.128 58.421 56.287 0.010 0.000 0.928 47 K CB -0.713 31.791 32.500 0.007 0.000 0.713 47 K HN 0.444 nan 8.250 nan 0.000 0.442 48 V N -0.990 118.930 119.914 0.011 0.000 2.720 48 V HA -0.159 3.942 4.120 -0.031 0.000 0.256 48 V C 1.168 177.268 176.094 0.010 0.000 1.082 48 V CA 2.081 64.387 62.300 0.010 0.000 1.101 48 V CB -0.666 31.164 31.823 0.011 0.000 0.693 48 V HN 0.185 nan 8.190 nan 0.000 0.479 49 D N 0.782 121.189 120.400 0.013 0.000 2.269 49 D HA -0.106 4.516 4.640 -0.031 0.000 0.208 49 D C 2.128 178.431 176.300 0.006 0.000 0.963 49 D CA 1.367 55.374 54.000 0.012 0.000 0.864 49 D CB -0.128 40.682 40.800 0.017 0.000 0.936 49 D HN 0.677 nan 8.370 nan 0.000 0.505 50 E N 1.066 121.268 120.200 0.004 0.000 2.153 50 E HA -0.160 4.171 4.350 -0.031 0.000 0.194 50 E C 1.819 178.417 176.600 -0.002 0.000 0.988 50 E CA 0.719 57.117 56.400 -0.002 0.000 0.811 50 E CB -0.049 29.650 29.700 -0.002 0.000 0.746 50 E HN 0.323 nan 8.360 nan 0.000 0.466 51 K N 0.390 120.791 120.400 0.001 0.000 2.160 51 K HA -0.127 4.174 4.320 -0.031 0.000 0.206 51 K C 0.971 177.571 176.600 -0.000 0.000 1.047 51 K CA 0.932 57.219 56.287 0.000 0.000 0.930 51 K CB -0.047 32.454 32.500 0.002 0.000 0.720 51 K HN -0.029 nan 8.250 nan 0.000 0.450 52 N N -1.049 117.651 118.700 0.000 0.000 2.976 52 N HA 0.132 4.854 4.740 -0.031 0.000 0.220 52 N C -2.691 172.819 175.510 0.000 0.000 1.428 52 N CA -1.344 51.706 53.050 0.000 0.000 0.748 52 N CB 1.141 39.629 38.487 0.002 0.000 1.484 52 N HN -0.274 nan 8.380 nan 0.000 0.578 53 P HA -0.175 nan 4.420 nan 0.000 0.213 53 P C 1.181 178.480 177.300 -0.001 0.000 1.170 53 P CA 1.327 64.425 63.100 -0.004 0.000 0.902 53 P CB 0.476 32.169 31.700 -0.012 0.000 0.789 54 E N -0.230 119.968 120.200 -0.002 0.000 2.058 54 E HA -0.282 4.050 4.350 -0.031 0.000 0.194 54 E C 2.125 178.727 176.600 0.003 0.000 0.997 54 E CA 1.310 57.710 56.400 -0.000 0.000 0.801 54 E CB -0.305 29.394 29.700 -0.002 0.000 0.746 54 E HN 0.233 nan 8.360 nan 0.000 0.450 55 E N -0.131 120.071 120.200 0.004 0.000 2.031 55 E HA -0.180 4.152 4.350 -0.031 0.000 0.193 55 E C 2.174 178.779 176.600 0.009 0.000 0.994 55 E CA 1.638 58.042 56.400 0.006 0.000 0.800 55 E CB 0.087 29.790 29.700 0.005 0.000 0.752 55 E HN 0.214 nan 8.360 nan 0.000 0.447 56 V N 0.910 120.830 119.914 0.010 0.000 2.332 56 V HA -0.263 3.839 4.120 -0.031 0.000 0.248 56 V C 2.462 178.565 176.094 0.016 0.000 1.055 56 V CA 1.942 64.251 62.300 0.014 0.000 1.038 56 V CB -0.613 31.219 31.823 0.015 0.000 0.651 56 V HN 0.223 nan 8.190 nan 0.000 0.450 57 S N 0.208 115.916 115.700 0.013 0.000 2.356 57 S HA -0.102 4.350 4.470 -0.031 0.000 0.223 57 S C 1.912 176.522 174.600 0.017 0.000 1.032 57 S CA 1.567 59.776 58.200 0.016 0.000 1.005 57 S CB -0.388 62.820 63.200 0.012 0.000 0.867 57 S HN 0.496 nan 8.310 nan 0.000 0.449 58 L N 1.000 122.231 121.223 0.014 0.000 2.083 58 L HA -0.118 4.203 4.340 -0.031 0.000 0.209 58 L C 2.438 179.319 176.870 0.017 0.000 1.083 58 L CA 1.246 56.095 54.840 0.015 0.000 0.752 58 L CB -0.491 41.575 42.059 0.011 0.000 0.899 58 L HN 0.248 nan 8.230 nan 0.000 0.433 59 K N 0.022 120.432 120.400 0.016 0.000 2.148 59 K HA -0.092 4.210 4.320 -0.031 0.000 0.204 59 K C 2.218 178.829 176.600 0.020 0.000 1.050 59 K CA 1.209 57.507 56.287 0.017 0.000 0.942 59 K CB -0.109 32.401 32.500 0.016 0.000 0.724 59 K HN 0.287 nan 8.250 nan 0.000 0.446 60 A N 1.140 123.972 122.820 0.020 0.000 1.898 60 A HA -0.050 4.251 4.320 -0.031 0.000 0.214 60 A C 2.014 179.608 177.584 0.017 0.000 1.183 60 A CA 0.848 52.898 52.037 0.021 0.000 0.622 60 A CB -0.382 18.633 19.000 0.025 0.000 0.824 60 A HN 0.136 nan 8.150 nan 0.000 0.444 61 I N -0.331 120.251 120.570 0.021 0.000 2.264 61 I HA -0.249 3.903 4.170 -0.031 0.000 0.248 61 I C 2.535 178.675 176.117 0.039 0.000 1.111 61 I CA 1.764 63.080 61.300 0.027 0.000 1.382 61 I CB -0.185 37.835 38.000 0.033 0.000 1.060 61 I HN 0.401 nan 8.210 nan 0.000 0.418 62 E N 1.177 121.397 120.200 0.033 0.000 2.028 62 E HA -0.225 4.106 4.350 -0.031 0.000 0.191 62 E C 2.082 178.701 176.600 0.032 0.000 0.988 62 E CA 1.440 57.863 56.400 0.037 0.000 0.799 62 E CB -0.069 29.647 29.700 0.028 0.000 0.755 62 E HN 0.206 nan 8.360 nan 0.000 0.447 63 E N 0.336 120.549 120.200 0.021 0.000 2.051 63 E HA -0.147 4.184 4.350 -0.031 0.000 0.192 63 E C 2.320 178.919 176.600 -0.001 0.000 0.991 63 E CA 1.151 57.559 56.400 0.013 0.000 0.799 63 E CB -0.388 29.320 29.700 0.014 0.000 0.748 63 E HN 0.407 nan 8.360 nan 0.000 0.449 64 I N 0.730 121.291 120.570 -0.016 0.000 2.208 64 I HA -0.284 3.867 4.170 -0.031 0.000 0.245 64 I C 2.364 178.420 176.117 -0.103 0.000 1.097 64 I CA 1.004 62.266 61.300 -0.065 0.000 1.363 64 I CB -0.254 37.699 38.000 -0.078 0.000 1.051 64 I HN -0.028 nan 8.210 nan 0.000 0.413 65 S N 0.299 115.983 115.700 -0.027 0.000 2.368 65 S HA -0.230 4.221 4.470 -0.031 0.000 0.225 65 S C 1.995 176.654 174.600 0.098 0.000 1.030 65 S CA 1.379 59.630 58.200 0.086 0.000 0.999 65 S CB -0.228 63.127 63.200 0.257 0.000 0.844 65 S HN 0.352 nan 8.310 nan 0.000 0.459 66 K N 0.967 121.400 120.400 0.054 0.000 2.026 66 K HA -0.077 4.224 4.320 -0.031 0.000 0.208 66 K C 1.904 178.515 176.600 0.019 0.000 1.048 66 K CA 1.318 57.631 56.287 0.044 0.000 0.929 66 K CB -0.218 32.300 32.500 0.030 0.000 0.713 66 K HN 0.157 nan 8.250 nan 0.000 0.439 67 V N 1.105 121.012 119.914 -0.012 0.000 2.427 67 V HA -0.202 3.899 4.120 -0.031 0.000 0.248 67 V C 2.339 178.391 176.094 -0.070 0.000 1.051 67 V CA 1.816 64.098 62.300 -0.030 0.000 1.048 67 V CB -0.546 31.256 31.823 -0.034 0.000 0.666 67 V HN 0.473 nan 8.190 nan 0.000 0.456 68 A N -0.230 122.519 122.820 -0.119 0.000 1.940 68 A HA -0.203 4.098 4.320 -0.031 0.000 0.219 68 A C 2.201 179.764 177.584 -0.034 0.000 1.176 68 A CA 1.665 53.594 52.037 -0.181 0.000 0.631 68 A CB -0.334 18.394 19.000 -0.454 0.000 0.814 68 A HN 0.555 nan 8.150 nan 0.000 0.446 69 E N 0.058 120.293 120.200 0.058 0.000 2.072 69 E HA -0.191 4.140 4.350 -0.031 0.000 0.190 69 E C 2.154 178.769 176.600 0.025 0.000 0.982 69 E CA 1.282 57.731 56.400 0.082 0.000 0.803 69 E CB -0.474 29.284 29.700 0.096 0.000 0.755 69 E HN 0.811 nan 8.360 nan 0.000 0.453 70 Q N 0.518 120.321 119.800 0.006 0.000 2.124 70 Q HA -0.106 4.216 4.340 -0.031 0.000 0.202 70 Q C 2.226 178.213 176.000 -0.022 0.000 0.977 70 Q CA 1.758 57.560 55.803 -0.001 0.000 0.850 70 Q CB -0.123 28.620 28.738 0.009 0.000 0.901 70 Q HN 0.275 nan 8.270 nan 0.000 0.429 71 V N -3.210 116.671 119.914 -0.055 0.000 3.621 71 V HA 0.235 4.336 4.120 -0.031 0.000 0.285 71 V C -0.260 175.791 176.094 -0.072 0.000 1.346 71 V CA -0.292 61.954 62.300 -0.090 0.000 1.104 71 V CB -0.078 31.634 31.823 -0.186 0.000 0.913 71 V HN 0.130 nan 8.190 nan 0.000 0.432 72 K N 0.495 120.874 120.400 -0.036 0.000 3.162 72 K HA -0.136 4.165 4.320 -0.031 0.000 0.268 72 K C 0.153 176.766 176.600 0.021 0.000 1.062 72 K CA 1.089 57.386 56.287 0.017 0.000 0.769 72 K CB -2.213 30.308 32.500 0.035 0.000 1.274 72 K HN 1.085 nan 8.250 nan 0.000 0.478 73 A N 0.600 123.393 122.820 -0.044 0.000 2.276 73 A HA 0.339 4.640 4.320 -0.031 0.000 0.300 73 A C 0.977 178.621 177.584 0.100 0.000 1.235 73 A CA -0.472 51.539 52.037 -0.043 0.000 0.867 73 A CB 0.375 19.235 19.000 -0.233 0.000 1.137 73 A HN 0.371 nan 8.150 nan 0.000 0.527 74 E N 1.511 121.795 120.200 0.141 0.000 2.400 74 E HA -0.007 4.324 4.350 -0.031 0.000 0.195 74 E C -0.303 176.427 176.600 0.217 0.000 1.012 74 E CA 0.214 56.743 56.400 0.215 0.000 0.875 74 E CB 0.227 30.012 29.700 0.140 0.000 0.859 74 E HN 0.690 nan 8.360 nan 0.000 0.498 75 N N 0.669 119.444 118.700 0.125 0.000 2.362 75 N HA 0.299 5.020 4.740 -0.031 0.000 0.298 75 N C -0.912 174.610 175.510 0.020 0.000 1.048 75 N CA -0.268 52.844 53.050 0.104 0.000 0.858 75 N CB 2.605 41.169 38.487 0.127 0.000 1.218 75 N HN -0.219 nan 8.380 nan 0.000 0.488 76 V N 1.745 121.661 119.914 0.003 0.000 2.789 76 V HA 0.513 4.615 4.120 -0.031 0.000 0.311 76 V C -1.126 175.019 176.094 0.086 0.000 1.073 76 V CA -0.867 61.398 62.300 -0.058 0.000 0.921 76 V CB 2.072 33.731 31.823 -0.274 0.000 1.009 76 V HN 0.583 nan 8.190 nan 0.000 0.426 77 F N 3.436 123.350 119.950 -0.061 0.000 2.507 77 F HA 0.694 5.204 4.527 -0.028 0.000 0.328 77 F C -0.377 175.388 175.800 -0.059 0.000 1.136 77 F CA -0.631 57.358 58.000 -0.017 0.000 0.930 77 F CB 1.791 40.784 39.000 -0.011 0.000 1.166 77 F HN 0.284 nan 8.300 nan 0.000 0.436 78 V N 6.904 126.661 119.914 -0.262 0.000 2.385 78 V HA 0.101 4.203 4.120 -0.031 0.000 0.269 78 V C -1.011 175.000 176.094 -0.139 0.000 1.043 78 V CA -0.434 61.789 62.300 -0.128 0.000 0.906 78 V CB 0.549 32.325 31.823 -0.078 0.000 0.995 78 V HN 0.609 nan 8.190 nan 0.000 0.467 79 Y N 7.871 128.119 120.300 -0.088 0.000 2.388 79 Y HA 0.491 5.022 4.550 -0.032 0.000 0.328 79 Y C -2.466 173.459 175.900 0.041 0.000 0.963 79 Y CA -3.073 54.996 58.100 -0.052 0.000 1.240 79 Y CB 2.102 40.334 38.460 -0.380 0.000 1.118 79 Y HN 0.520 nan 8.280 nan 0.000 0.484 80 P HA 0.032 nan 4.420 nan 0.000 0.265 80 P C -1.267 176.289 177.300 0.427 0.000 1.222 80 P CA 0.706 63.917 63.100 0.184 0.000 0.767 80 P CB 0.018 31.732 31.700 0.024 0.000 0.801 81 F N 3.224 123.299 119.950 0.209 0.000 2.539 81 F HA 0.542 5.047 4.527 -0.038 0.000 0.318 81 F C 0.380 176.198 175.800 0.029 0.000 1.135 81 F CA -1.036 57.092 58.000 0.212 0.000 0.915 81 F CB 1.608 40.809 39.000 0.335 0.000 1.176 81 F HN 0.297 nan 8.300 nan 0.000 0.440 82 A N 3.352 125.908 122.820 -0.440 0.000 2.379 82 A HA 0.160 4.462 4.320 -0.031 0.000 0.236 82 A C 0.343 177.478 177.584 -0.749 0.000 1.272 82 A CA 0.289 52.004 52.037 -0.536 0.000 0.886 82 A CB -0.902 17.759 19.000 -0.565 0.000 0.962 82 A HN 0.882 nan 8.150 nan 0.000 0.504 83 H N -0.878 117.882 119.070 -0.517 0.000 2.542 83 H HA 0.345 4.886 4.556 -0.025 0.000 0.283 83 H C 0.990 176.262 175.328 -0.094 0.000 1.059 83 H CA 0.043 55.886 56.048 -0.342 0.000 1.162 83 H CB 0.264 29.723 29.762 -0.505 0.000 1.539 83 H HN 0.356 nan 8.280 nan 0.000 0.543 84 L N -0.636 120.632 121.223 0.075 0.000 2.607 84 L HA 0.222 4.544 4.340 -0.031 0.000 0.228 84 L C 0.519 177.429 176.870 0.067 0.000 1.123 84 L CA -0.012 54.904 54.840 0.128 0.000 0.890 84 L CB 0.521 42.698 42.059 0.197 0.000 1.103 84 L HN 0.063 nan 8.230 nan 0.000 0.468 85 S N -1.121 114.594 115.700 0.024 0.000 2.556 85 S HA 0.333 4.784 4.470 -0.031 0.000 0.271 85 S C 0.537 175.129 174.600 -0.013 0.000 1.135 85 S CA -0.142 58.065 58.200 0.012 0.000 0.858 85 S CB 1.819 65.030 63.200 0.018 0.000 1.114 85 S HN 0.127 nan 8.310 nan 0.000 0.468 86 S N 1.732 117.430 115.700 -0.004 0.000 2.524 86 S HA 0.340 4.791 4.470 -0.031 0.000 0.215 86 S C 0.012 174.605 174.600 -0.011 0.000 0.986 86 S CA -0.122 58.072 58.200 -0.010 0.000 0.911 86 S CB -0.090 63.109 63.200 -0.000 0.000 0.805 86 S HN 0.576 nan 8.310 nan 0.000 0.501 87 E N 1.803 121.999 120.200 -0.005 0.000 2.969 87 E HA 0.488 4.820 4.350 -0.031 0.000 0.213 87 E C -0.903 175.696 176.600 -0.001 0.000 1.107 87 E CA -0.153 56.245 56.400 -0.003 0.000 1.007 87 E CB 0.464 30.166 29.700 0.003 0.000 1.326 87 E HN 0.470 nan 8.360 nan 0.000 0.432 88 L N 0.997 122.214 121.223 -0.010 0.000 2.436 88 L HA 0.472 4.793 4.340 -0.031 0.000 0.265 88 L C 0.839 177.715 176.870 0.010 0.000 1.168 88 L CA -0.691 54.147 54.840 -0.004 0.000 0.815 88 L CB 0.738 42.781 42.059 -0.026 0.000 1.109 88 L HN 0.320 nan 8.230 nan 0.000 0.462 89 A N 2.677 125.512 122.820 0.026 0.000 2.313 89 A HA 0.339 4.640 4.320 -0.031 0.000 0.261 89 A C -0.145 177.460 177.584 0.036 0.000 1.090 89 A CA -0.638 51.415 52.037 0.027 0.000 0.807 89 A CB 0.302 19.321 19.000 0.031 0.000 1.055 89 A HN 0.764 nan 8.150 nan 0.000 0.492 90 K N 0.884 121.298 120.400 0.022 0.000 2.336 90 K HA 0.182 4.484 4.320 -0.031 0.000 0.262 90 K C -2.293 174.335 176.600 0.046 0.000 0.992 90 K CA -0.887 55.415 56.287 0.025 0.000 0.927 90 K CB -0.156 32.346 32.500 0.003 0.000 0.956 90 K HN 0.241 nan 8.250 nan 0.000 0.495 91 P HA -0.277 nan 4.420 nan 0.000 0.216 91 P C 1.374 178.588 177.300 -0.143 0.000 1.153 91 P CA 1.960 65.135 63.100 0.124 0.000 0.858 91 P CB 0.035 31.826 31.700 0.151 0.000 0.789 92 S N -1.368 114.264 115.700 -0.112 0.000 2.355 92 S HA -0.108 4.343 4.470 -0.031 0.000 0.222 92 S C 2.053 176.558 174.600 -0.160 0.000 1.031 92 S CA 1.296 59.401 58.200 -0.160 0.000 0.993 92 S CB -1.697 61.447 63.200 -0.094 0.000 0.859 92 S HN -0.058 nan 8.310 nan 0.000 0.453 93 V N 2.863 122.721 119.914 -0.094 0.000 2.287 93 V HA -0.170 3.931 4.120 -0.031 0.000 0.248 93 V C 3.153 179.195 176.094 -0.086 0.000 1.053 93 V CA 1.808 64.066 62.300 -0.070 0.000 1.027 93 V CB -1.530 30.274 31.823 -0.031 0.000 0.646 93 V HN 0.671 nan 8.190 nan 0.000 0.447 94 A N -0.761 122.010 122.820 -0.082 0.000 1.902 94 A HA -0.248 4.053 4.320 -0.031 0.000 0.217 94 A C 2.241 179.696 177.584 -0.216 0.000 1.181 94 A CA 2.259 54.268 52.037 -0.046 0.000 0.623 94 A CB -0.492 18.604 19.000 0.159 0.000 0.818 94 A HN 0.498 nan 8.150 nan 0.000 0.443 95 M N -0.907 118.372 119.600 -0.536 0.000 2.159 95 M HA -0.168 4.294 4.480 -0.031 0.000 0.263 95 M C 1.928 178.063 176.300 -0.275 0.000 1.063 95 M CA 1.994 56.935 55.300 -0.599 0.000 1.110 95 M CB -0.453 31.714 32.600 -0.721 0.000 1.374 95 M HN 0.549 nan 8.290 nan 0.000 0.411 96 D N 0.688 120.971 120.400 -0.196 0.000 2.117 96 D HA -0.131 4.491 4.640 -0.031 0.000 0.198 96 D C 1.729 177.987 176.300 -0.070 0.000 0.982 96 D CA 1.136 55.069 54.000 -0.112 0.000 0.828 96 D CB 0.154 40.902 40.800 -0.087 0.000 0.967 96 D HN 0.135 nan 8.370 nan 0.000 0.464 97 I N 0.496 121.030 120.570 -0.060 0.000 2.202 97 I HA -0.186 3.965 4.170 -0.031 0.000 0.242 97 I C 2.487 178.600 176.117 -0.007 0.000 1.091 97 I CA 0.784 62.072 61.300 -0.020 0.000 1.368 97 I CB -1.103 36.896 38.000 -0.001 0.000 1.058 97 I HN 0.194 nan 8.210 nan 0.000 0.410 98 L N 0.518 121.731 121.223 -0.018 0.000 2.046 98 L HA -0.236 4.086 4.340 -0.031 0.000 0.208 98 L C 2.458 179.329 176.870 0.001 0.000 1.077 98 L CA 1.505 56.346 54.840 0.002 0.000 0.747 98 L CB -0.759 41.304 42.059 0.007 0.000 0.896 98 L HN 0.402 nan 8.230 nan 0.000 0.432 99 N N 0.522 119.200 118.700 -0.038 0.000 2.120 99 N HA -0.197 4.525 4.740 -0.031 0.000 0.188 99 N C 2.045 177.593 175.510 0.063 0.000 1.024 99 N CA 1.203 54.249 53.050 -0.006 0.000 0.852 99 N CB 0.112 38.569 38.487 -0.050 0.000 1.003 99 N HN 0.302 nan 8.380 nan 0.000 0.424 100 R N 0.180 120.696 120.500 0.027 0.000 2.081 100 R HA -0.052 4.269 4.340 -0.031 0.000 0.235 100 R C 2.325 178.651 176.300 0.043 0.000 1.131 100 R CA 1.017 57.134 56.100 0.029 0.000 0.960 100 R CB -0.187 30.119 30.300 0.010 0.000 0.856 100 R HN 0.097 nan 8.270 nan 0.000 0.436 101 V N -0.011 119.933 119.914 0.049 0.000 2.358 101 V HA -0.252 3.849 4.120 -0.031 0.000 0.246 101 V C 1.879 178.010 176.094 0.061 0.000 1.047 101 V CA 1.604 63.931 62.300 0.046 0.000 1.035 101 V CB -0.561 31.286 31.823 0.041 0.000 0.658 101 V HN 0.304 nan 8.190 nan 0.000 0.452 102 Y N 0.926 121.196 120.300 -0.048 0.000 2.128 102 Y HA -0.269 4.263 4.550 -0.031 0.000 0.284 102 Y C 2.692 178.572 175.900 -0.034 0.000 1.154 102 Y CA 1.957 60.019 58.100 -0.065 0.000 1.149 102 Y CB -0.165 38.238 38.460 -0.095 0.000 0.976 102 Y HN 0.198 nan 8.280 nan 0.000 0.505 103 Q N -0.220 119.607 119.800 0.045 0.000 2.079 103 Q HA -0.072 4.249 4.340 -0.031 0.000 0.200 103 Q C 2.570 178.533 176.000 -0.061 0.000 0.974 103 Q CA 1.328 57.107 55.803 -0.041 0.000 0.840 103 Q CB -1.059 27.704 28.738 0.041 0.000 0.898 103 Q HN 0.651 nan 8.270 nan 0.000 0.430 104 G N 0.773 109.562 108.800 -0.018 0.000 2.422 104 G HA2 -0.211 3.730 3.960 -0.031 0.000 0.218 104 G HA3 -0.211 3.730 3.960 -0.031 0.000 0.218 104 G C 1.381 176.285 174.900 0.006 0.000 1.146 104 G CA 0.439 45.537 45.100 -0.004 0.000 0.769 104 G HN 0.218 nan 8.290 nan 0.000 0.547 105 L N 0.676 121.895 121.223 -0.007 0.000 2.083 105 L HA 0.036 4.357 4.340 -0.031 0.000 0.209 105 L C 2.761 179.671 176.870 0.066 0.000 1.083 105 L CA 1.342 56.223 54.840 0.069 0.000 0.752 105 L CB -0.607 41.437 42.059 -0.025 0.000 0.899 105 L HN 0.195 nan 8.230 nan 0.000 0.433 106 K N -0.365 119.970 120.400 -0.108 0.000 2.057 106 K HA -0.169 4.132 4.320 -0.031 0.000 0.207 106 K C 1.887 178.444 176.600 -0.071 0.000 1.049 106 K CA 1.334 57.547 56.287 -0.123 0.000 0.931 106 K CB -0.122 32.248 32.500 -0.215 0.000 0.714 106 K HN 0.455 nan 8.250 nan 0.000 0.440 107 E N 0.482 120.647 120.200 -0.059 0.000 2.153 107 E HA -0.124 4.207 4.350 -0.031 0.000 0.194 107 E C 1.663 178.219 176.600 -0.073 0.000 0.988 107 E CA 0.576 56.944 56.400 -0.054 0.000 0.811 107 E CB 0.075 29.753 29.700 -0.037 0.000 0.746 107 E HN 0.104 nan 8.360 nan 0.000 0.466 108 R N -0.220 120.244 120.500 -0.059 0.000 2.346 108 R HA 0.006 4.328 4.340 -0.031 0.000 0.199 108 R C 1.254 177.317 176.300 -0.395 0.000 1.015 108 R CA 0.791 56.799 56.100 -0.154 0.000 1.058 108 R CB -0.125 30.164 30.300 -0.018 0.000 0.921 108 R HN 0.383 nan 8.270 nan 0.000 0.475 109 G N 0.137 108.776 108.800 -0.269 0.000 2.175 109 G HA2 -0.277 3.664 3.960 -0.031 0.000 0.244 109 G HA3 -0.277 3.664 3.960 -0.031 0.000 0.244 109 G C 0.057 174.792 174.900 -0.274 0.000 0.982 109 G CA -0.228 44.698 45.100 -0.290 0.000 0.641 109 G HN 0.241 nan 8.290 nan 0.000 0.527 110 F N 1.261 121.178 119.950 -0.056 0.000 2.410 110 F HA 0.363 4.872 4.527 -0.029 0.000 0.334 110 F C 0.999 176.764 175.800 -0.058 0.000 1.134 110 F CA -0.493 57.478 58.000 -0.050 0.000 1.227 110 F CB 0.603 39.570 39.000 -0.054 0.000 1.194 110 F HN 0.141 nan 8.300 nan 0.000 0.571 111 N N 1.558 120.371 118.700 0.189 0.000 2.406 111 N HA 0.392 5.113 4.740 -0.031 0.000 0.251 111 N C -1.486 174.076 175.510 0.087 0.000 1.069 111 N CA -0.292 52.816 53.050 0.097 0.000 0.947 111 N CB 0.545 39.091 38.487 0.098 0.000 1.111 111 N HN 0.309 nan 8.380 nan 0.000 0.497 112 V N 1.967 121.883 119.914 0.005 0.000 2.630 112 V HA 0.750 4.851 4.120 -0.031 0.000 0.305 112 V C 0.920 177.043 176.094 0.049 0.000 1.046 112 V CA -0.743 61.527 62.300 -0.049 0.000 0.934 112 V CB 1.578 33.216 31.823 -0.307 0.000 1.003 112 V HN 0.748 nan 8.190 nan 0.000 0.451 113 G N 2.251 111.098 108.800 0.078 0.000 2.658 113 G HA2 0.851 4.792 3.960 -0.031 0.000 0.292 113 G HA3 0.851 4.792 3.960 -0.031 0.000 0.292 113 G C -1.301 173.225 174.900 -0.623 0.000 1.320 113 G CA -0.832 44.271 45.100 0.004 0.000 0.933 113 G HN 0.886 nan 8.290 nan 0.000 0.476 114 K N -1.264 118.589 120.400 -0.911 0.000 2.568 114 K HA 0.743 5.045 4.320 -0.031 0.000 0.273 114 K C -1.194 174.947 176.600 -0.764 0.000 0.951 114 K CA -0.937 54.634 56.287 -1.192 0.000 0.854 114 K CB 1.984 33.993 32.500 -0.819 0.000 1.424 114 K HN 0.893 nan 8.250 nan 0.000 0.427 115 A N 2.319 124.728 122.820 -0.685 0.000 2.317 115 A HA 0.599 4.901 4.320 -0.031 0.000 0.327 115 A C -2.420 174.841 177.584 -0.537 0.000 1.178 115 A CA -1.902 49.677 52.037 -0.763 0.000 0.817 115 A CB 0.347 18.708 19.000 -1.065 0.000 1.189 115 A HN 0.617 nan 8.150 nan 0.000 0.489 116 P HA 0.011 nan 4.420 nan 0.000 0.264 116 P C -0.510 176.775 177.300 -0.025 0.000 1.193 116 P CA 0.353 63.332 63.100 -0.201 0.000 0.763 116 P CB 0.218 31.742 31.700 -0.292 0.000 0.810 117 F N 2.711 122.625 119.950 -0.060 0.000 2.471 117 F HA 0.376 4.887 4.527 -0.027 0.000 0.353 117 F C 1.486 177.336 175.800 0.083 0.000 1.113 117 F CA 1.383 59.373 58.000 -0.018 0.000 1.262 117 F CB 0.260 39.229 39.000 -0.052 0.000 1.146 117 F HN 0.698 nan 8.300 nan 0.000 0.578 118 G N 3.651 112.122 108.800 -0.548 0.000 2.176 118 G HA2 -0.318 3.624 3.960 -0.031 0.000 0.252 118 G HA3 -0.318 3.624 3.960 -0.031 0.000 0.252 118 G C -0.966 173.696 174.900 -0.397 0.000 1.024 118 G CA 0.127 44.965 45.100 -0.438 0.000 0.755 118 G HN 0.721 nan 8.290 nan 0.000 0.507 119 Y N -1.217 118.930 120.300 -0.255 0.000 2.373 119 Y HA 0.554 5.083 4.550 -0.034 0.000 0.336 119 Y C 0.262 176.113 175.900 -0.081 0.000 0.979 119 Y CA -1.537 56.473 58.100 -0.150 0.000 1.080 119 Y CB 1.146 39.582 38.460 -0.040 0.000 1.190 119 Y HN 0.166 nan 8.280 nan 0.000 0.446 120 Y N 2.932 123.336 120.300 0.174 0.000 2.610 120 Y HA 0.228 4.766 4.550 -0.020 0.000 0.332 120 Y C 0.148 176.190 175.900 0.237 0.000 1.201 120 Y CA -0.083 58.124 58.100 0.177 0.000 1.465 120 Y CB 0.434 38.975 38.460 0.134 0.000 1.283 120 Y HN 0.332 nan 8.280 nan 0.000 0.563 121 K N 1.993 122.667 120.400 0.458 0.000 2.468 121 K HA 0.758 5.059 4.320 -0.031 0.000 0.252 121 K C -1.039 175.862 176.600 0.501 0.000 0.932 121 K CA -1.045 55.503 56.287 0.435 0.000 0.794 121 K CB 2.186 34.923 32.500 0.395 0.000 1.241 121 K HN 0.631 nan 8.250 nan 0.000 0.428 122 A N 2.686 125.744 122.820 0.397 0.000 2.327 122 A HA 0.754 5.055 4.320 -0.031 0.000 0.283 122 A C -0.697 177.163 177.584 0.459 0.000 1.127 122 A CA -0.233 51.990 52.037 0.310 0.000 0.810 122 A CB -0.205 18.901 19.000 0.177 0.000 1.066 122 A HN 0.668 nan 8.150 nan 0.000 0.492 123 F N -0.428 119.658 119.950 0.228 0.000 2.654 123 F HA 0.817 5.340 4.527 -0.007 0.000 0.308 123 F C -1.129 174.760 175.800 0.149 0.000 1.108 123 F CA -1.294 56.850 58.000 0.240 0.000 0.957 123 F CB 1.413 40.616 39.000 0.339 0.000 1.309 123 F HN 0.339 nan 8.300 nan 0.000 0.446 124 K N 3.262 123.811 120.400 0.248 0.000 2.316 124 K HA 0.808 5.109 4.320 -0.031 0.000 0.251 124 K C -1.505 175.265 176.600 0.284 0.000 0.934 124 K CA -0.590 55.788 56.287 0.151 0.000 0.802 124 K CB 2.501 35.128 32.500 0.212 0.000 1.171 124 K HN 0.888 nan 8.250 nan 0.000 0.426 125 I N -0.359 120.284 120.570 0.122 0.000 3.006 125 I HA 0.470 4.621 4.170 -0.031 0.000 0.306 125 I C -1.409 174.539 176.117 -0.283 0.000 1.250 125 I CA -0.393 60.869 61.300 -0.063 0.000 0.996 125 I CB 2.355 40.435 38.000 0.133 0.000 1.261 125 I HN 0.546 nan 8.210 nan 0.000 0.442 126 S N 5.152 120.542 115.700 -0.518 0.000 2.383 126 S HA 0.228 4.679 4.470 -0.031 0.000 0.196 126 S C -0.724 173.710 174.600 -0.277 0.000 1.364 126 S CA -0.461 57.489 58.200 -0.417 0.000 1.212 126 S CB 0.208 63.030 63.200 -0.630 0.000 1.171 126 S HN 0.735 nan 8.310 nan 0.000 0.456 127 C N 5.063 124.261 119.300 -0.171 0.000 2.590 127 C HA 0.217 4.659 4.460 -0.031 0.000 0.411 127 C C 1.768 176.665 174.990 -0.156 0.000 1.420 127 C CA 0.370 59.301 59.018 -0.143 0.000 1.643 127 C CB -0.798 26.878 27.740 -0.107 0.000 2.528 127 C HN 1.015 nan 8.230 nan 0.000 0.606 128 K N 3.203 123.486 120.400 -0.194 0.000 2.211 128 K HA 0.066 4.368 4.320 -0.031 0.000 0.203 128 K C 1.732 178.256 176.600 -0.127 0.000 1.050 128 K CA 1.126 57.313 56.287 -0.167 0.000 0.945 128 K CB -0.190 32.187 32.500 -0.206 0.000 0.732 128 K HN 1.164 nan 8.250 nan 0.000 0.451 129 G N 2.423 111.111 108.800 -0.186 0.000 2.162 129 G HA2 -0.288 3.654 3.960 -0.031 0.000 0.260 129 G HA3 -0.288 3.654 3.960 -0.031 0.000 0.260 129 G C 0.089 174.933 174.900 -0.094 0.000 0.976 129 G CA 0.713 45.734 45.100 -0.131 0.000 0.655 129 G HN 0.639 nan 8.290 nan 0.000 0.533 130 H N -0.701 118.363 119.070 -0.009 0.000 2.597 130 H HA 0.396 4.934 4.556 -0.029 0.000 0.370 130 H C -1.194 174.147 175.328 0.021 0.000 1.281 130 H CA -1.048 55.006 56.048 0.009 0.000 1.422 130 H CB 0.395 30.170 29.762 0.022 0.000 1.524 130 H HN 0.030 nan 8.280 nan 0.000 0.607 131 P HA -0.156 nan 4.420 nan 0.000 0.218 131 P C 0.997 178.381 177.300 0.140 0.000 1.150 131 P CA 1.448 64.630 63.100 0.137 0.000 0.841 131 P CB 0.124 31.898 31.700 0.124 0.000 0.784 132 L N -2.788 118.635 121.223 0.334 0.000 2.965 132 L HA 0.344 4.665 4.340 -0.031 0.000 0.254 132 L C 1.652 178.547 176.870 0.042 0.000 1.220 132 L CA -0.126 54.844 54.840 0.217 0.000 1.023 132 L CB -0.141 42.086 42.059 0.280 0.000 1.355 132 L HN -0.114 nan 8.230 nan 0.000 0.545 133 A N -0.408 122.172 122.820 -0.399 0.000 2.178 133 A HA 0.112 4.413 4.320 -0.031 0.000 0.211 133 A C 0.717 178.218 177.584 -0.137 0.000 1.157 133 A CA 0.490 52.283 52.037 -0.408 0.000 0.780 133 A CB 0.078 18.654 19.000 -0.707 0.000 0.828 133 A HN 0.368 nan 8.150 nan 0.000 0.476 134 E N 0.070 120.216 120.200 -0.090 0.000 2.235 134 E HA 0.619 4.950 4.350 -0.031 0.000 0.252 134 E C -1.619 174.975 176.600 -0.010 0.000 0.886 134 E CA -0.188 56.188 56.400 -0.040 0.000 0.767 134 E CB 1.406 31.079 29.700 -0.045 0.000 1.205 134 E HN 0.321 nan 8.360 nan 0.000 0.421 135 L N 1.344 122.572 121.223 0.008 0.000 2.424 135 L HA 0.560 4.881 4.340 -0.031 0.000 0.258 135 L C -0.398 176.488 176.870 0.027 0.000 0.995 135 L CA -0.957 53.894 54.840 0.018 0.000 0.821 135 L CB 2.296 44.368 42.059 0.022 0.000 1.383 135 L HN 0.460 nan 8.230 nan 0.000 0.410 136 S N 0.986 116.703 115.700 0.028 0.000 2.568 136 S HA 0.851 5.303 4.470 -0.031 0.000 0.293 136 S C -0.936 173.685 174.600 0.035 0.000 1.089 136 S CA -1.020 57.202 58.200 0.037 0.000 0.945 136 S CB 2.807 66.029 63.200 0.037 0.000 1.077 136 S HN 0.565 nan 8.310 nan 0.000 0.485 137 R N 0.523 121.048 120.500 0.041 0.000 2.668 137 R HA 0.595 4.917 4.340 -0.031 0.000 0.272 137 R C -1.409 174.915 176.300 0.040 0.000 1.019 137 R CA -0.562 55.559 56.100 0.035 0.000 0.894 137 R CB 1.998 32.317 30.300 0.031 0.000 1.228 137 R HN 0.790 nan 8.270 nan 0.000 0.460 138 T N 3.305 117.879 114.554 0.034 0.000 2.786 138 T HA 0.552 4.884 4.350 -0.031 0.000 0.283 138 T C -0.113 174.604 174.700 0.029 0.000 0.992 138 T CA -0.522 61.599 62.100 0.034 0.000 0.954 138 T CB 0.743 69.629 68.868 0.030 0.000 0.934 138 T HN 0.221 nan 8.240 nan 0.000 0.440 139 I N 4.667 125.255 120.570 0.031 0.000 2.465 139 I HA 0.675 4.826 4.170 -0.031 0.000 0.291 139 I C 0.023 176.155 176.117 0.025 0.000 1.014 139 I CA -1.113 60.203 61.300 0.027 0.000 1.093 139 I CB 1.408 39.425 38.000 0.028 0.000 1.267 139 I HN 0.437 nan 8.210 nan 0.000 0.431 140 V N 4.144 124.070 119.914 0.020 0.000 3.114 140 V HA 0.757 4.858 4.120 -0.031 0.000 0.308 140 V C -2.842 173.260 176.094 0.014 0.000 1.168 140 V CA -1.852 60.459 62.300 0.017 0.000 1.015 140 V CB 2.253 34.086 31.823 0.016 0.000 1.050 140 V HN 0.589 nan 8.190 nan 0.000 0.433 141 P HA 0.461 nan 4.420 nan 0.000 0.278 141 P C -0.310 176.995 177.300 0.008 0.000 1.238 141 P CA 0.004 63.110 63.100 0.009 0.000 0.794 141 P CB 2.147 33.852 31.700 0.008 0.000 0.955 142 E N 0.823 121.028 120.200 0.007 0.000 2.134 142 E HA 0.066 4.398 4.350 -0.031 0.000 0.194 142 E C 1.048 177.651 176.600 0.005 0.000 0.937 142 E CA 0.410 56.814 56.400 0.007 0.000 0.874 142 E CB -0.078 29.626 29.700 0.007 0.000 0.853 142 E HN 0.668 nan 8.360 nan 0.000 0.471 143 E N 1.250 121.453 120.200 0.005 0.000 2.312 143 E HA 0.626 4.957 4.350 -0.031 0.000 0.259 143 E C -0.445 176.156 176.600 0.003 0.000 1.122 143 E CA -0.077 56.325 56.400 0.003 0.000 0.922 143 E CB 0.641 30.343 29.700 0.003 0.000 1.109 143 E HN 0.291 nan 8.360 nan 0.000 0.442 144 A N 0.617 123.438 122.820 0.002 0.000 2.304 144 A HA 0.579 4.880 4.320 -0.031 0.000 0.301 144 A C 0.578 178.162 177.584 0.000 0.000 1.132 144 A CA -0.291 51.747 52.037 0.001 0.000 0.819 144 A CB 0.398 19.398 19.000 0.000 0.000 1.094 144 A HN 0.728 nan 8.150 nan 0.000 0.492 145 R N 1.400 121.900 120.500 -0.001 0.000 2.537 145 R HA 0.369 4.691 4.340 -0.031 0.000 0.280 145 R C -1.342 174.957 176.300 -0.002 0.000 1.058 145 R CA 0.081 56.180 56.100 -0.002 0.000 1.057 145 R CB 0.215 30.513 30.300 -0.003 0.000 0.973 145 R HN 0.403 nan 8.270 nan 0.000 0.438 146 V N 3.154 123.066 119.914 -0.002 0.000 2.448 146 V HA 0.667 4.769 4.120 -0.031 0.000 0.295 146 V C 0.144 176.236 176.094 -0.003 0.000 1.025 146 V CA 0.194 62.492 62.300 -0.003 0.000 0.859 146 V CB 0.948 32.770 31.823 -0.002 0.000 0.988 146 V HN 1.069 nan 8.190 nan 0.000 0.431 147 E N 0.000 120.198 120.200 -0.004 0.000 2.725 147 E HA 0.000 4.332 4.350 -0.031 0.000 0.291 147 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 147 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 147 E HN 0.000 nan 8.360 nan 0.000 0.440