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 3emj_1_C DATA FIRST_RESID 5 DATA SEQUENCE KIKAKANNNE INVIIEIPMN SGPIKYEFDK ESGALFVDRF MQTTMSYPCN DATA SEQUENCE YGFIPDTLSN DGDPVDVLVV AHHPVVPGSV IKCRAIGVLM MEDESGLDEK DATA SEQUENCE IIAVPTSKLD ITFDHIKELD DLCEMLKKRI VHFFEHYKDL EKGKWVKVTG DATA SEQUENCE WGDKVKAETL IKEGIDRN 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.575 176.600 -0.042 0.000 0.988 5 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 5 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 6 I N 2.430 122.967 120.570 -0.055 0.000 2.441 6 I HA 0.311 4.479 4.170 -0.004 0.000 0.295 6 I C 0.188 176.272 176.117 -0.054 0.000 0.994 6 I CA -1.019 60.241 61.300 -0.067 0.000 1.144 6 I CB 1.762 39.697 38.000 -0.107 0.000 1.314 6 I HN 0.288 nan 8.210 nan 0.000 0.445 7 K N 3.366 123.737 120.400 -0.048 0.000 2.485 7 K HA 0.135 4.452 4.320 -0.004 0.000 0.277 7 K C 0.948 177.523 176.600 -0.043 0.000 0.990 7 K CA 0.384 56.648 56.287 -0.038 0.000 0.994 7 K CB 1.003 33.483 32.500 -0.033 0.000 0.906 7 K HN 0.763 nan 8.250 nan 0.000 0.488 8 A N 4.725 127.527 122.820 -0.030 0.000 1.858 8 A HA -0.097 4.221 4.320 -0.004 0.000 0.216 8 A C 0.172 177.734 177.584 -0.036 0.000 1.190 8 A CA 1.352 53.372 52.037 -0.028 0.000 0.617 8 A CB -0.072 18.921 19.000 -0.012 0.000 0.827 8 A HN 0.685 nan 8.150 nan 0.000 0.443 9 K N -1.108 119.275 120.400 -0.030 0.000 2.244 9 K HA 0.583 4.901 4.320 -0.004 0.000 0.260 9 K C 0.543 177.124 176.600 -0.031 0.000 0.951 9 K CA 0.158 56.427 56.287 -0.029 0.000 0.826 9 K CB 1.755 34.243 32.500 -0.021 0.000 1.108 9 K HN 0.196 nan 8.250 nan 0.000 0.433 10 A N 3.350 126.149 122.820 -0.035 0.000 2.021 10 A HA -0.034 4.284 4.320 -0.004 0.000 0.216 10 A C 0.552 178.120 177.584 -0.026 0.000 1.163 10 A CA 1.096 53.112 52.037 -0.034 0.000 0.676 10 A CB -0.387 18.590 19.000 -0.039 0.000 0.818 10 A HN 0.969 nan 8.150 nan 0.000 0.453 11 N N -3.021 115.665 118.700 -0.023 0.000 3.427 11 N HA 0.010 4.748 4.740 -0.004 0.000 0.313 11 N C -0.333 175.167 175.510 -0.017 0.000 1.491 11 N CA -0.143 52.896 53.050 -0.018 0.000 0.870 11 N CB -0.349 38.129 38.487 -0.016 0.000 1.763 11 N HN -0.057 nan 8.380 nan 0.000 0.502 12 N N -0.407 118.285 118.700 -0.013 0.000 2.258 12 N HA -0.111 4.627 4.740 -0.004 0.000 0.187 12 N C 0.487 175.991 175.510 -0.011 0.000 1.012 12 N CA 1.709 54.752 53.050 -0.011 0.000 0.870 12 N CB -0.215 38.267 38.487 -0.009 0.000 0.977 12 N HN 0.452 nan 8.380 nan 0.000 0.434 13 N N -1.009 117.683 118.700 -0.014 0.000 2.118 13 N HA 0.127 4.865 4.740 -0.004 0.000 0.226 13 N C -1.177 174.322 175.510 -0.018 0.000 1.305 13 N CA -0.109 52.933 53.050 -0.014 0.000 0.890 13 N CB 0.968 39.448 38.487 -0.012 0.000 1.118 13 N HN 0.120 nan 8.380 nan 0.000 0.511 14 E N 1.041 121.228 120.200 -0.022 0.000 2.242 14 E HA 0.393 4.741 4.350 -0.004 0.000 0.275 14 E C -0.522 176.058 176.600 -0.034 0.000 1.002 14 E CA -0.585 55.797 56.400 -0.030 0.000 0.841 14 E CB 1.832 31.514 29.700 -0.031 0.000 1.109 14 E HN 0.232 nan 8.360 nan 0.000 0.394 15 I N -0.704 119.840 120.570 -0.043 0.000 2.603 15 I HA 0.483 4.651 4.170 -0.004 0.000 0.300 15 I C -0.567 175.507 176.117 -0.070 0.000 1.017 15 I CA -1.189 60.081 61.300 -0.051 0.000 1.098 15 I CB 1.644 39.617 38.000 -0.046 0.000 1.279 15 I HN 0.176 nan 8.210 nan 0.000 0.437 16 N N 4.342 122.994 118.700 -0.081 0.000 2.472 16 N HA 0.432 5.170 4.740 -0.004 0.000 0.277 16 N C -0.918 174.497 175.510 -0.158 0.000 1.081 16 N CA -0.289 52.693 53.050 -0.114 0.000 0.973 16 N CB 2.198 40.616 38.487 -0.115 0.000 1.105 16 N HN 0.461 nan 8.380 nan 0.000 0.470 17 V N 3.668 123.468 119.914 -0.190 0.000 2.443 17 V HA 0.392 4.510 4.120 -0.004 0.000 0.293 17 V C 0.287 176.187 176.094 -0.324 0.000 1.021 17 V CA -0.730 61.416 62.300 -0.257 0.000 0.848 17 V CB 1.483 33.193 31.823 -0.189 0.000 0.998 17 V HN 0.478 nan 8.190 nan 0.000 0.424 18 I N 5.548 125.788 120.570 -0.550 0.000 2.352 18 I HA 0.310 4.478 4.170 -0.004 0.000 0.290 18 I C -0.280 175.581 176.117 -0.426 0.000 1.036 18 I CA -0.389 60.567 61.300 -0.574 0.000 1.336 18 I CB 1.077 38.499 38.000 -0.964 0.000 1.407 18 I HN 0.349 nan 8.210 nan 0.000 0.497 19 I N 6.618 127.077 120.570 -0.184 0.000 2.441 19 I HA 0.115 4.283 4.170 -0.004 0.000 0.287 19 I C 1.130 177.306 176.117 0.099 0.000 1.049 19 I CA 0.347 61.611 61.300 -0.060 0.000 1.381 19 I CB 1.065 39.040 38.000 -0.042 0.000 1.409 19 I HN 0.710 nan 8.210 nan 0.000 0.523 20 E N 5.142 125.422 120.200 0.133 0.000 2.206 20 E HA 0.308 4.656 4.350 -0.004 0.000 0.195 20 E C -0.187 176.485 176.600 0.120 0.000 0.935 20 E CA 0.549 57.064 56.400 0.192 0.000 0.875 20 E CB 0.749 30.637 29.700 0.315 0.000 0.841 20 E HN 0.457 nan 8.360 nan 0.000 0.477 21 I N 2.235 122.859 120.570 0.089 0.000 2.500 21 I HA 0.288 4.456 4.170 -0.004 0.000 0.286 21 I C -2.668 173.439 176.117 -0.016 0.000 1.063 21 I CA -2.631 58.668 61.300 -0.002 0.000 1.062 21 I CB 2.064 39.856 38.000 -0.346 0.000 1.223 21 I HN -0.237 nan 8.210 nan 0.000 0.435 22 P HA 0.108 nan 4.420 nan 0.000 0.271 22 P C -0.175 177.149 177.300 0.041 0.000 1.218 22 P CA -0.412 62.709 63.100 0.036 0.000 0.780 22 P CB 0.466 32.196 31.700 0.050 0.000 0.901 23 M N 0.731 120.359 119.600 0.047 0.000 2.245 23 M HA 0.060 4.538 4.480 -0.004 0.000 0.335 23 M C 0.122 176.449 176.300 0.044 0.000 1.155 23 M CA 0.554 55.879 55.300 0.041 0.000 1.055 23 M CB -0.408 32.211 32.600 0.031 0.000 1.670 23 M HN 0.249 nan 8.290 nan 0.000 0.447 24 N N 0.379 119.098 118.700 0.030 0.000 2.714 24 N HA -0.162 4.576 4.740 -0.004 0.000 0.250 24 N C 0.291 175.836 175.510 0.058 0.000 1.117 24 N CA 1.323 54.395 53.050 0.037 0.000 0.719 24 N CB -1.653 36.857 38.487 0.039 0.000 1.081 24 N HN 0.954 nan 8.380 nan 0.000 0.557 25 S N -1.476 114.266 115.700 0.071 0.000 2.597 25 S HA 0.484 4.952 4.470 -0.004 0.000 0.224 25 S C 1.161 175.811 174.600 0.083 0.000 0.955 25 S CA 0.627 58.874 58.200 0.079 0.000 0.933 25 S CB 0.701 63.953 63.200 0.086 0.000 0.788 25 S HN 1.061 nan 8.310 nan 0.000 0.488 26 G N 2.525 111.376 108.800 0.086 0.000 2.548 26 G HA2 -0.114 3.843 3.960 -0.004 0.000 0.208 26 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.208 26 G C -2.523 172.432 174.900 0.091 0.000 1.308 26 G CA -0.270 44.880 45.100 0.084 0.000 0.924 26 G HN 0.264 nan 8.290 nan 0.000 0.540 27 P HA 0.295 nan 4.420 nan 0.000 0.261 27 P C 0.618 177.900 177.300 -0.031 0.000 1.268 27 P CA 0.159 63.304 63.100 0.074 0.000 0.833 27 P CB 0.238 32.005 31.700 0.112 0.000 1.231 28 I N 1.127 121.606 120.570 -0.152 0.000 2.396 28 I HA 0.181 4.349 4.170 -0.004 0.000 0.289 28 I C 0.729 176.559 176.117 -0.479 0.000 1.056 28 I CA -0.505 60.503 61.300 -0.487 0.000 1.365 28 I CB 0.225 37.754 38.000 -0.785 0.000 1.407 28 I HN -0.090 nan 8.210 nan 0.000 0.509 29 K N 7.301 127.438 120.400 -0.438 0.000 2.354 29 K HA 0.340 4.657 4.320 -0.004 0.000 0.257 29 K C -1.187 175.260 176.600 -0.255 0.000 1.062 29 K CA -0.438 55.722 56.287 -0.211 0.000 0.971 29 K CB 0.520 33.021 32.500 0.002 0.000 1.305 29 K HN 0.290 nan 8.250 nan 0.000 0.449 30 Y N 1.522 121.776 120.300 -0.076 0.000 2.354 30 Y HA 0.315 4.865 4.550 0.000 0.000 0.322 30 Y C 0.143 176.039 175.900 -0.006 0.000 1.253 30 Y CA -0.420 57.631 58.100 -0.083 0.000 1.272 30 Y CB 1.280 39.650 38.460 -0.149 0.000 1.255 30 Y HN 0.509 nan 8.280 nan 0.000 0.500 31 E N 1.200 121.502 120.200 0.171 0.000 2.307 31 E HA 0.298 4.646 4.350 -0.004 0.000 0.280 31 E C -1.843 174.843 176.600 0.144 0.000 0.900 31 E CA -0.603 55.899 56.400 0.171 0.000 0.790 31 E CB 0.962 30.748 29.700 0.144 0.000 1.261 31 E HN 0.437 nan 8.360 nan 0.000 0.405 32 F N 2.301 122.383 119.950 0.220 0.000 2.538 32 F HA 0.103 4.626 4.527 -0.007 0.000 0.371 32 F C 0.782 176.663 175.800 0.135 0.000 1.087 32 F CA 0.329 58.458 58.000 0.215 0.000 1.250 32 F CB 0.619 39.784 39.000 0.275 0.000 1.110 32 F HN 0.428 nan 8.300 nan 0.000 0.570 33 D N 2.759 123.405 120.400 0.410 0.000 2.280 33 D HA 0.204 4.842 4.640 -0.004 0.000 0.243 33 D C 0.681 177.104 176.300 0.205 0.000 1.129 33 D CA -0.365 53.761 54.000 0.211 0.000 0.848 33 D CB 1.034 41.921 40.800 0.144 0.000 1.107 33 D HN 0.258 nan 8.370 nan 0.000 0.471 34 K N 2.241 122.692 120.400 0.085 0.000 2.026 34 K HA -0.124 4.194 4.320 -0.004 0.000 0.208 34 K C 1.519 178.156 176.600 0.063 0.000 1.048 34 K CA 1.066 57.385 56.287 0.054 0.000 0.929 34 K CB -0.128 32.361 32.500 -0.019 0.000 0.713 34 K HN 0.400 nan 8.250 nan 0.000 0.439 35 E N 0.274 120.502 120.200 0.046 0.000 2.077 35 E HA -0.126 4.222 4.350 -0.004 0.000 0.193 35 E C 1.746 178.391 176.600 0.075 0.000 0.989 35 E CA 1.790 58.216 56.400 0.043 0.000 0.800 35 E CB -0.119 29.594 29.700 0.022 0.000 0.746 35 E HN 0.345 nan 8.360 nan 0.000 0.452 36 S N -2.182 113.592 115.700 0.123 0.000 2.470 36 S HA 0.198 4.666 4.470 -0.004 0.000 0.222 36 S C 1.784 176.481 174.600 0.162 0.000 1.024 36 S CA 0.546 58.838 58.200 0.154 0.000 0.931 36 S CB 0.221 63.563 63.200 0.235 0.000 0.791 36 S HN 0.446 nan 8.310 nan 0.000 0.513 37 G N 1.268 110.189 108.800 0.202 0.000 2.148 37 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.254 37 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.254 37 G C 0.171 175.293 174.900 0.369 0.000 0.981 37 G CA 0.064 45.301 45.100 0.229 0.000 0.670 37 G HN 1.286 nan 8.290 nan 0.000 0.528 38 A N -0.319 122.716 122.820 0.359 0.000 2.309 38 A HA 0.752 5.069 4.320 -0.004 0.000 0.298 38 A C 0.262 177.959 177.584 0.188 0.000 1.165 38 A CA -0.408 51.766 52.037 0.229 0.000 0.821 38 A CB 1.001 20.055 19.000 0.090 0.000 1.102 38 A HN 1.314 nan 8.150 nan 0.000 0.500 39 L N 3.246 124.365 121.223 -0.174 0.000 2.407 39 L HA 0.414 4.752 4.340 -0.004 0.000 0.282 39 L C -1.093 175.597 176.870 -0.299 0.000 1.110 39 L CA 0.369 54.899 54.840 -0.516 0.000 0.863 39 L CB -0.951 40.665 42.059 -0.739 0.000 1.207 39 L HN 0.520 nan 8.230 nan 0.000 0.454 40 F N 3.748 123.632 119.950 -0.111 0.000 2.385 40 F HA 0.381 4.909 4.527 0.002 0.000 0.336 40 F C 0.330 176.153 175.800 0.038 0.000 1.100 40 F CA -0.477 57.517 58.000 -0.011 0.000 1.116 40 F CB 1.362 40.361 39.000 -0.001 0.000 1.166 40 F HN 0.021 nan 8.300 nan 0.000 0.511 41 V N 3.331 123.341 119.914 0.159 0.000 2.427 41 V HA -0.003 4.115 4.120 -0.004 0.000 0.268 41 V C 0.438 176.535 176.094 0.004 0.000 1.046 41 V CA 0.045 62.319 62.300 -0.043 0.000 0.970 41 V CB 1.013 32.707 31.823 -0.216 0.000 1.001 41 V HN 0.847 nan 8.190 nan 0.000 0.476 42 D N 4.389 124.758 120.400 -0.051 0.000 2.146 42 D HA 0.039 4.677 4.640 -0.004 0.000 0.209 42 D C 0.861 177.140 176.300 -0.035 0.000 0.973 42 D CA 1.049 55.045 54.000 -0.007 0.000 0.860 42 D CB 0.463 41.275 40.800 0.020 0.000 1.015 42 D HN 0.442 nan 8.370 nan 0.000 0.465 43 R N -0.460 119.976 120.500 -0.108 0.000 2.771 43 R HA 0.295 4.633 4.340 -0.004 0.000 0.274 43 R C -1.195 174.955 176.300 -0.249 0.000 0.987 43 R CA -0.738 55.318 56.100 -0.072 0.000 0.908 43 R CB 1.113 31.409 30.300 -0.007 0.000 1.213 43 R HN 0.049 nan 8.270 nan 0.000 0.468 44 F N 1.984 121.914 119.950 -0.033 0.000 2.390 44 F HA 0.384 4.908 4.527 -0.005 0.000 0.361 44 F C 1.049 176.843 175.800 -0.009 0.000 1.124 44 F CA -0.314 57.667 58.000 -0.031 0.000 1.149 44 F CB 0.823 39.809 39.000 -0.024 0.000 1.160 44 F HN 0.133 nan 8.300 nan 0.000 0.501 45 M N 3.109 122.781 119.600 0.119 0.000 2.242 45 M HA 0.115 4.593 4.480 -0.004 0.000 0.344 45 M C 1.013 177.371 176.300 0.096 0.000 1.140 45 M CA -0.095 55.262 55.300 0.096 0.000 1.160 45 M CB 1.097 33.770 32.600 0.121 0.000 1.491 45 M HN 0.590 nan 8.290 nan 0.000 0.459 46 Q N 0.339 120.174 119.800 0.058 0.000 2.391 46 Q HA 0.082 4.420 4.340 -0.004 0.000 0.211 46 Q C 0.921 176.942 176.000 0.035 0.000 0.908 46 Q CA 0.595 56.424 55.803 0.043 0.000 0.920 46 Q CB 0.233 28.983 28.738 0.020 0.000 1.056 46 Q HN 0.900 nan 8.270 nan 0.000 0.523 47 T N -1.108 113.466 114.554 0.033 0.000 2.814 47 T HA 0.190 4.538 4.350 -0.004 0.000 0.284 47 T C 1.156 175.891 174.700 0.058 0.000 0.998 47 T CA 0.116 62.235 62.100 0.033 0.000 0.935 47 T CB 0.980 69.859 68.868 0.017 0.000 1.167 47 T HN 0.138 nan 8.240 nan 0.000 0.545 48 T N -1.465 113.124 114.554 0.059 0.000 3.163 48 T HA 0.345 4.692 4.350 -0.004 0.000 0.252 48 T C 0.601 175.357 174.700 0.092 0.000 1.056 48 T CA -0.458 61.683 62.100 0.068 0.000 0.947 48 T CB -0.635 68.266 68.868 0.053 0.000 1.016 48 T HN 0.540 nan 8.240 nan 0.000 0.554 49 M N 1.880 121.552 119.600 0.119 0.000 2.277 49 M HA 0.468 4.946 4.480 -0.004 0.000 0.350 49 M C -0.254 176.168 176.300 0.204 0.000 1.180 49 M CA -0.397 55.009 55.300 0.178 0.000 1.103 49 M CB 1.503 34.234 32.600 0.219 0.000 1.577 49 M HN 0.030 nan 8.290 nan 0.000 0.459 50 S N 0.576 116.358 115.700 0.137 0.000 2.664 50 S HA 0.548 5.016 4.470 -0.004 0.000 0.304 50 S C -0.964 173.500 174.600 -0.226 0.000 1.099 50 S CA -0.757 57.486 58.200 0.072 0.000 1.003 50 S CB 0.874 64.106 63.200 0.054 0.000 1.092 50 S HN 0.400 nan 8.310 nan 0.000 0.525 51 Y N 2.981 123.027 120.300 -0.423 0.000 2.497 51 Y HA 0.165 4.714 4.550 -0.002 0.000 0.334 51 Y C -1.131 174.418 175.900 -0.585 0.000 1.199 51 Y CA -1.234 56.342 58.100 -0.874 0.000 1.425 51 Y CB 0.442 38.610 38.460 -0.487 0.000 1.291 51 Y HN 0.473 nan 8.280 nan 0.000 0.562 52 P HA 0.044 nan 4.420 nan 0.000 0.231 52 P C -0.430 176.827 177.300 -0.071 0.000 1.168 52 P CA 0.747 63.703 63.100 -0.240 0.000 0.779 52 P CB 0.375 31.950 31.700 -0.210 0.000 0.844 53 C N -1.037 118.249 119.300 -0.024 0.000 3.236 53 C HA 0.386 4.844 4.460 -0.004 0.000 0.312 53 C C -0.095 174.953 174.990 0.098 0.000 1.374 53 C CA -1.014 58.039 59.018 0.058 0.000 1.455 53 C CB 1.214 29.022 27.740 0.114 0.000 1.834 53 C HN 0.073 nan 8.230 nan 0.000 0.460 54 N N 1.111 119.853 118.700 0.071 0.000 2.483 54 N HA 0.239 4.977 4.740 -0.004 0.000 0.264 54 N C -1.112 174.482 175.510 0.141 0.000 1.197 54 N CA 0.361 53.452 53.050 0.069 0.000 0.927 54 N CB 0.447 38.942 38.487 0.014 0.000 1.065 54 N HN 0.778 nan 8.380 nan 0.000 0.461 55 Y N 0.492 120.783 120.300 -0.016 0.000 2.406 55 Y HA 0.618 5.165 4.550 -0.004 0.000 0.340 55 Y C 0.105 176.028 175.900 0.038 0.000 0.975 55 Y CA -0.412 57.708 58.100 0.034 0.000 1.056 55 Y CB 1.185 39.679 38.460 0.057 0.000 1.210 55 Y HN 0.596 nan 8.280 nan 0.000 0.448 56 G N 3.817 112.213 108.800 -0.673 0.000 2.696 56 G HA2 0.452 4.410 3.960 -0.004 0.000 0.151 56 G HA3 0.452 4.410 3.960 -0.004 0.000 0.151 56 G C -1.654 173.044 174.900 -0.336 0.000 1.197 56 G CA -0.163 44.669 45.100 -0.447 0.000 1.053 56 G HN 0.968 nan 8.290 nan 0.000 0.546 57 F N -1.348 118.446 119.950 -0.261 0.000 2.741 57 F HA 0.797 5.321 4.527 -0.004 0.000 0.313 57 F C -1.323 174.402 175.800 -0.125 0.000 1.153 57 F CA -1.564 56.327 58.000 -0.182 0.000 0.931 57 F CB 1.027 39.952 39.000 -0.125 0.000 1.335 57 F HN 0.409 nan 8.300 nan 0.000 0.460 58 I N 3.736 124.366 120.570 0.100 0.000 2.325 58 I HA 0.351 4.519 4.170 -0.004 0.000 0.291 58 I C -2.210 174.018 176.117 0.185 0.000 1.019 58 I CA -2.058 59.248 61.300 0.011 0.000 1.302 58 I CB 1.343 39.354 38.000 0.018 0.000 1.401 58 I HN 0.323 nan 8.210 nan 0.000 0.485 59 P HA 0.054 nan 4.420 nan 0.000 0.272 59 P C -0.411 176.937 177.300 0.081 0.000 1.223 59 P CA 0.160 63.346 63.100 0.143 0.000 0.784 59 P CB 0.743 32.441 31.700 -0.004 0.000 0.923 60 D N -1.459 118.987 120.400 0.078 0.000 2.981 60 D HA -0.108 4.530 4.640 -0.004 0.000 0.223 60 D C -0.129 176.189 176.300 0.029 0.000 1.151 60 D CA 1.700 55.721 54.000 0.035 0.000 0.827 60 D CB -1.668 39.141 40.800 0.014 0.000 1.101 60 D HN 0.640 nan 8.370 nan 0.000 0.426 61 T N -2.662 111.918 114.554 0.043 0.000 2.930 61 T HA 0.758 5.106 4.350 -0.004 0.000 0.290 61 T C -0.686 174.021 174.700 0.011 0.000 1.052 61 T CA -1.023 61.094 62.100 0.028 0.000 1.017 61 T CB 2.666 71.558 68.868 0.040 0.000 1.137 61 T HN 0.085 nan 8.240 nan 0.000 0.511 62 L N 1.507 122.731 121.223 0.002 0.000 2.562 62 L HA 0.621 4.959 4.340 -0.004 0.000 0.266 62 L C -0.177 176.688 176.870 -0.009 0.000 0.949 62 L CA -0.110 54.723 54.840 -0.011 0.000 0.879 62 L CB 2.174 44.225 42.059 -0.014 0.000 1.278 62 L HN 1.003 nan 8.230 nan 0.000 0.404 63 S N 2.685 118.377 115.700 -0.013 0.000 2.646 63 S HA 0.378 4.846 4.470 -0.004 0.000 0.273 63 S C 0.906 175.497 174.600 -0.015 0.000 1.168 63 S CA -0.677 57.517 58.200 -0.011 0.000 1.013 63 S CB 0.506 63.700 63.200 -0.011 0.000 1.098 63 S HN 0.710 nan 8.310 nan 0.000 0.544 64 N N 1.564 120.255 118.700 -0.014 0.000 2.354 64 N HA -0.084 4.654 4.740 -0.004 0.000 0.179 64 N C 0.989 176.487 175.510 -0.020 0.000 1.021 64 N CA 0.750 53.790 53.050 -0.016 0.000 0.887 64 N CB -0.267 38.212 38.487 -0.014 0.000 0.974 64 N HN 0.692 nan 8.380 nan 0.000 0.437 65 D N -0.008 120.378 120.400 -0.023 0.000 2.378 65 D HA -0.035 4.603 4.640 -0.004 0.000 0.227 65 D C 1.021 177.303 176.300 -0.031 0.000 1.012 65 D CA 0.655 54.638 54.000 -0.028 0.000 0.905 65 D CB -0.487 40.295 40.800 -0.030 0.000 0.895 65 D HN 0.186 nan 8.370 nan 0.000 0.532 66 G N 0.340 109.122 108.800 -0.030 0.000 2.179 66 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.257 66 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.257 66 G C -0.390 174.483 174.900 -0.046 0.000 1.010 66 G CA 0.410 45.490 45.100 -0.034 0.000 0.736 66 G HN 0.472 nan 8.290 nan 0.000 0.513 67 D N -0.404 119.966 120.400 -0.049 0.000 2.493 67 D HA 0.576 5.214 4.640 -0.004 0.000 0.239 67 D C -2.506 173.750 176.300 -0.073 0.000 1.049 67 D CA -1.433 52.522 54.000 -0.075 0.000 1.008 67 D CB 2.019 42.777 40.800 -0.070 0.000 1.398 67 D HN 0.026 nan 8.370 nan 0.000 0.513 68 P HA 0.152 nan 4.420 nan 0.000 0.276 68 P C -0.319 176.977 177.300 -0.006 0.000 1.261 68 P CA -0.549 62.511 63.100 -0.068 0.000 0.800 68 P CB 0.635 32.260 31.700 -0.125 0.000 1.066 69 V N 2.272 122.212 119.914 0.042 0.000 2.521 69 V HA 0.108 4.226 4.120 -0.004 0.000 0.286 69 V C 0.424 176.569 176.094 0.085 0.000 1.034 69 V CA 0.441 62.770 62.300 0.049 0.000 1.045 69 V CB -0.290 31.555 31.823 0.037 0.000 0.974 69 V HN 0.655 nan 8.190 nan 0.000 0.480 70 D N 4.885 125.325 120.400 0.066 0.000 2.252 70 D HA 0.621 5.258 4.640 -0.004 0.000 0.245 70 D C -0.742 175.565 176.300 0.012 0.000 1.009 70 D CA -0.622 53.400 54.000 0.037 0.000 0.870 70 D CB 2.135 42.974 40.800 0.065 0.000 1.251 70 D HN 0.211 nan 8.370 nan 0.000 0.460 71 V N 0.808 120.662 119.914 -0.101 0.000 2.760 71 V HA 0.331 4.449 4.120 -0.004 0.000 0.309 71 V C -0.273 175.830 176.094 0.014 0.000 1.077 71 V CA -0.922 61.359 62.300 -0.032 0.000 0.910 71 V CB 1.752 33.537 31.823 -0.063 0.000 1.008 71 V HN 0.497 nan 8.190 nan 0.000 0.424 72 L N 4.316 125.634 121.223 0.159 0.000 2.255 72 L HA 0.514 4.852 4.340 -0.004 0.000 0.289 72 L C -0.388 176.538 176.870 0.092 0.000 1.046 72 L CA -0.475 54.499 54.840 0.223 0.000 0.816 72 L CB 1.477 43.714 42.059 0.297 0.000 1.197 72 L HN 0.400 nan 8.230 nan 0.000 0.427 73 V N 4.916 124.854 119.914 0.040 0.000 2.334 73 V HA 0.186 4.304 4.120 -0.004 0.000 0.267 73 V C 0.379 176.436 176.094 -0.062 0.000 1.040 73 V CA -0.606 61.665 62.300 -0.049 0.000 0.866 73 V CB 1.544 33.312 31.823 -0.092 0.000 1.019 73 V HN 0.394 nan 8.190 nan 0.000 0.468 74 V N 5.331 125.191 119.914 -0.090 0.000 2.521 74 V HA 0.664 4.782 4.120 -0.004 0.000 0.286 74 V C 0.587 176.486 176.094 -0.324 0.000 1.034 74 V CA 0.552 62.791 62.300 -0.101 0.000 1.045 74 V CB 0.773 32.588 31.823 -0.013 0.000 0.974 74 V HN 1.057 nan 8.190 nan 0.000 0.480 75 A N 3.067 125.759 122.820 -0.213 0.000 2.599 75 A HA 0.639 4.957 4.320 -0.004 0.000 0.290 75 A C -0.064 177.467 177.584 -0.089 0.000 1.101 75 A CA -0.506 51.378 52.037 -0.255 0.000 0.674 75 A CB 0.804 19.693 19.000 -0.186 0.000 1.277 75 A HN 0.844 nan 8.150 nan 0.000 0.419 76 H N -0.787 118.323 119.070 0.066 0.000 2.544 76 H HA 0.200 4.754 4.556 -0.004 0.000 0.269 76 H C -0.251 174.680 175.328 -0.661 0.000 0.970 76 H CA 1.330 57.222 56.048 -0.260 0.000 1.219 76 H CB 0.187 29.762 29.762 -0.311 0.000 1.421 76 H HN 0.701 nan 8.280 nan 0.000 0.555 77 H N -1.172 118.004 119.070 0.175 0.000 2.961 77 H HA 0.236 4.791 4.556 -0.002 0.000 0.371 77 H C -2.433 172.931 175.328 0.060 0.000 1.190 77 H CA -2.336 53.775 56.048 0.106 0.000 1.138 77 H CB 1.728 31.548 29.762 0.097 0.000 1.816 77 H HN -0.021 nan 8.280 nan 0.000 0.551 78 P HA 0.139 nan 4.420 nan 0.000 0.272 78 P C -0.681 176.671 177.300 0.088 0.000 1.230 78 P CA -0.250 62.907 63.100 0.095 0.000 0.788 78 P CB 1.425 33.175 31.700 0.084 0.000 0.949 79 V N 1.026 120.970 119.914 0.049 0.000 3.078 79 V HA 0.255 4.373 4.120 -0.004 0.000 0.311 79 V C 0.212 176.312 176.094 0.010 0.000 1.138 79 V CA -1.033 61.283 62.300 0.027 0.000 1.007 79 V CB 2.585 34.417 31.823 0.015 0.000 1.045 79 V HN 0.509 nan 8.190 nan 0.000 0.432 80 V N 2.253 122.164 119.914 -0.004 0.000 2.924 80 V HA 0.473 4.590 4.120 -0.004 0.000 0.305 80 V C -2.395 173.680 176.094 -0.032 0.000 1.073 80 V CA -1.753 60.533 62.300 -0.022 0.000 1.098 80 V CB 0.294 32.099 31.823 -0.030 0.000 1.000 80 V HN 0.739 nan 8.190 nan 0.000 0.484 81 P HA 0.271 nan 4.420 nan 0.000 0.262 81 P C 0.975 178.275 177.300 -0.001 0.000 1.182 81 P CA 1.799 64.844 63.100 -0.092 0.000 0.761 81 P CB 0.660 32.156 31.700 -0.341 0.000 0.795 82 G N 1.725 110.624 108.800 0.166 0.000 2.195 82 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.246 82 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.246 82 G C 0.314 175.232 174.900 0.031 0.000 0.984 82 G CA 0.242 45.494 45.100 0.254 0.000 0.633 82 G HN 0.785 nan 8.290 nan 0.000 0.525 83 S N -0.647 115.050 115.700 -0.004 0.000 2.632 83 S HA 0.734 5.202 4.470 -0.004 0.000 0.271 83 S C -0.031 174.515 174.600 -0.089 0.000 1.260 83 S CA -0.217 57.956 58.200 -0.045 0.000 1.010 83 S CB 2.544 65.724 63.200 -0.033 0.000 0.965 83 S HN 1.055 nan 8.310 nan 0.000 0.534 84 V N 2.561 122.414 119.914 -0.100 0.000 2.357 84 V HA 0.396 4.514 4.120 -0.004 0.000 0.284 84 V C -0.228 175.804 176.094 -0.104 0.000 1.018 84 V CA -0.677 61.544 62.300 -0.132 0.000 0.841 84 V CB 0.735 32.472 31.823 -0.144 0.000 0.991 84 V HN 0.827 nan 8.190 nan 0.000 0.437 85 I N 4.364 124.865 120.570 -0.115 0.000 2.342 85 I HA 0.365 4.533 4.170 -0.004 0.000 0.291 85 I C 0.320 176.375 176.117 -0.104 0.000 1.010 85 I CA -0.534 60.706 61.300 -0.100 0.000 1.308 85 I CB 1.046 38.984 38.000 -0.103 0.000 1.400 85 I HN 0.491 nan 8.210 nan 0.000 0.488 86 K N 5.696 126.045 120.400 -0.085 0.000 2.312 86 K HA 0.455 4.773 4.320 -0.004 0.000 0.287 86 K C -0.931 175.621 176.600 -0.081 0.000 1.062 86 K CA -0.222 56.019 56.287 -0.076 0.000 0.934 86 K CB 0.652 33.118 32.500 -0.057 0.000 1.027 86 K HN 0.658 nan 8.250 nan 0.000 0.478 87 C N 1.503 120.754 119.300 -0.082 0.000 3.259 87 C HA 0.640 5.098 4.460 -0.004 0.000 0.328 87 C C -0.982 173.970 174.990 -0.063 0.000 1.425 87 C CA -1.394 57.571 59.018 -0.087 0.000 1.465 87 C CB 1.461 29.136 27.740 -0.108 0.000 1.890 87 C HN 0.939 nan 8.230 nan 0.000 0.450 88 R N 0.526 120.990 120.500 -0.060 0.000 2.561 88 R HA 0.749 5.087 4.340 -0.004 0.000 0.297 88 R C -0.694 175.589 176.300 -0.029 0.000 0.969 88 R CA -0.137 55.940 56.100 -0.038 0.000 0.879 88 R CB 1.394 31.678 30.300 -0.027 0.000 1.178 88 R HN 0.961 nan 8.270 nan 0.000 0.445 89 A N 4.344 127.154 122.820 -0.016 0.000 2.477 89 A HA 0.272 4.590 4.320 -0.004 0.000 0.246 89 A C 0.958 178.549 177.584 0.011 0.000 1.078 89 A CA -0.497 51.540 52.037 0.000 0.000 0.770 89 A CB -0.165 18.838 19.000 0.006 0.000 1.011 89 A HN 0.984 nan 8.150 nan 0.000 0.494 90 I N -0.551 120.035 120.570 0.025 0.000 4.439 90 I HA 0.581 4.749 4.170 -0.004 0.000 0.331 90 I C 0.503 176.649 176.117 0.048 0.000 1.345 90 I CA 0.288 61.606 61.300 0.030 0.000 1.193 90 I CB 0.369 38.386 38.000 0.028 0.000 1.221 90 I HN 0.729 nan 8.210 nan 0.000 0.429 91 G N 0.966 109.810 108.800 0.074 0.000 2.340 91 G HA2 0.513 4.471 3.960 -0.004 0.000 0.299 91 G HA3 0.513 4.471 3.960 -0.004 0.000 0.299 91 G C -1.870 173.115 174.900 0.141 0.000 1.291 91 G CA -0.316 44.853 45.100 0.114 0.000 0.841 91 G HN -0.041 nan 8.290 nan 0.000 0.500 92 V N 0.119 120.148 119.914 0.191 0.000 2.686 92 V HA 0.655 4.773 4.120 -0.004 0.000 0.306 92 V C -0.903 175.278 176.094 0.146 0.000 1.065 92 V CA -0.717 61.665 62.300 0.136 0.000 0.894 92 V CB 1.631 33.494 31.823 0.067 0.000 1.004 92 V HN 0.914 nan 8.190 nan 0.000 0.424 93 L N 5.187 126.401 121.223 -0.015 0.000 2.282 93 L HA 0.749 5.087 4.340 -0.004 0.000 0.288 93 L C -0.462 176.229 176.870 -0.297 0.000 1.033 93 L CA 0.032 54.666 54.840 -0.343 0.000 0.807 93 L CB 1.256 43.051 42.059 -0.440 0.000 1.209 93 L HN 0.725 nan 8.230 nan 0.000 0.423 94 M N 7.252 126.648 119.600 -0.341 0.000 2.243 94 M HA 0.627 5.105 4.480 -0.004 0.000 0.324 94 M C -0.577 175.588 176.300 -0.225 0.000 1.031 94 M CA -0.112 55.063 55.300 -0.208 0.000 0.949 94 M CB 1.713 34.239 32.600 -0.122 0.000 1.615 94 M HN 0.658 nan 8.290 nan 0.000 0.430 95 M N 0.428 119.923 119.600 -0.175 0.000 2.716 95 M HA 0.689 5.167 4.480 -0.004 0.000 0.278 95 M C -1.419 174.828 176.300 -0.089 0.000 1.281 95 M CA -0.916 54.300 55.300 -0.140 0.000 0.814 95 M CB 2.497 34.987 32.600 -0.184 0.000 1.719 95 M HN 0.525 nan 8.290 nan 0.000 0.457 96 E N 1.147 121.317 120.200 -0.051 0.000 2.292 96 E HA 0.418 4.766 4.350 -0.004 0.000 0.272 96 E C -1.961 174.516 176.600 -0.205 0.000 0.881 96 E CA -0.429 55.934 56.400 -0.061 0.000 0.754 96 E CB 2.397 32.143 29.700 0.077 0.000 1.201 96 E HN 0.787 nan 8.360 nan 0.000 0.425 97 D N 1.821 121.947 120.400 -0.458 0.000 2.666 97 D HA 0.062 4.700 4.640 -0.004 0.000 0.252 97 D C 0.979 176.411 176.300 -1.446 0.000 1.143 97 D CA -0.455 52.974 54.000 -0.952 0.000 1.096 97 D CB 0.139 40.598 40.800 -0.567 0.000 1.260 97 D HN 0.411 nan 8.370 nan 0.000 0.633 98 E N -0.227 119.051 120.200 -1.536 0.000 2.347 98 E HA -0.087 4.261 4.350 -0.004 0.000 0.196 98 E C 0.956 177.329 176.600 -0.378 0.000 1.008 98 E CA 0.803 56.610 56.400 -0.988 0.000 0.852 98 E CB -0.353 28.945 29.700 -0.669 0.000 0.783 98 E HN 0.244 nan 8.360 nan 0.000 0.505 99 S N -0.214 115.273 115.700 -0.356 0.000 2.524 99 S HA 0.369 4.837 4.470 -0.004 0.000 0.216 99 S C 0.784 175.302 174.600 -0.137 0.000 0.987 99 S CA 0.516 58.604 58.200 -0.187 0.000 0.909 99 S CB 0.293 63.397 63.200 -0.160 0.000 0.781 99 S HN 0.765 nan 8.310 nan 0.000 0.521 100 G N 0.710 109.406 108.800 -0.172 0.000 2.295 100 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.195 100 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.195 100 G C -1.198 173.635 174.900 -0.110 0.000 1.269 100 G CA -0.875 44.167 45.100 -0.096 0.000 1.170 100 G HN 0.206 nan 8.290 nan 0.000 0.511 101 L N 1.117 122.299 121.223 -0.067 0.000 2.418 101 L HA 0.723 5.061 4.340 -0.004 0.000 0.265 101 L C -0.184 176.644 176.870 -0.070 0.000 1.143 101 L CA 0.289 55.093 54.840 -0.061 0.000 0.809 101 L CB 1.444 43.481 42.059 -0.036 0.000 1.124 101 L HN 0.823 nan 8.230 nan 0.000 0.456 102 D N 0.940 121.294 120.400 -0.076 0.000 2.886 102 D HA 0.391 5.029 4.640 -0.004 0.000 0.216 102 D C -1.696 174.549 176.300 -0.092 0.000 1.256 102 D CA -0.429 53.524 54.000 -0.079 0.000 0.844 102 D CB 1.353 42.095 40.800 -0.097 0.000 1.669 102 D HN 0.480 nan 8.370 nan 0.000 0.513 103 E N 2.009 122.167 120.200 -0.070 0.000 2.272 103 E HA 0.505 4.853 4.350 -0.004 0.000 0.269 103 E C -0.783 175.786 176.600 -0.052 0.000 0.877 103 E CA -0.994 55.361 56.400 -0.074 0.000 0.755 103 E CB 2.423 32.098 29.700 -0.041 0.000 1.192 103 E HN 0.105 nan 8.360 nan 0.000 0.422 104 K N 2.722 123.076 120.400 -0.078 0.000 2.358 104 K HA 0.431 4.749 4.320 -0.004 0.000 0.260 104 K C -0.392 176.219 176.600 0.018 0.000 0.956 104 K CA -0.728 55.551 56.287 -0.014 0.000 0.834 104 K CB 1.816 34.290 32.500 -0.043 0.000 1.102 104 K HN 0.421 nan 8.250 nan 0.000 0.431 105 I N 3.475 124.071 120.570 0.043 0.000 2.710 105 I HA -0.058 4.110 4.170 -0.004 0.000 0.286 105 I C 0.284 176.450 176.117 0.082 0.000 1.181 105 I CA 0.086 61.419 61.300 0.056 0.000 1.430 105 I CB 0.233 38.254 38.000 0.035 0.000 1.367 105 I HN 0.311 nan 8.210 nan 0.000 0.577 106 I N 6.356 126.989 120.570 0.105 0.000 2.312 106 I HA 0.525 4.693 4.170 -0.004 0.000 0.290 106 I C 0.411 176.563 176.117 0.059 0.000 1.008 106 I CA -0.196 61.175 61.300 0.118 0.000 1.226 106 I CB 0.565 38.678 38.000 0.188 0.000 1.371 106 I HN 0.598 nan 8.210 nan 0.000 0.468 107 A N 6.688 129.519 122.820 0.019 0.000 2.386 107 A HA 0.946 5.264 4.320 -0.004 0.000 0.308 107 A C -0.496 177.032 177.584 -0.094 0.000 1.128 107 A CA -0.512 51.506 52.037 -0.031 0.000 0.789 107 A CB 2.206 21.177 19.000 -0.048 0.000 1.325 107 A HN 0.562 nan 8.150 nan 0.000 0.437 108 V N -2.978 116.852 119.914 -0.141 0.000 3.102 108 V HA 0.775 4.892 4.120 -0.004 0.000 0.312 108 V C -3.161 172.749 176.094 -0.307 0.000 1.135 108 V CA -2.834 59.269 62.300 -0.328 0.000 1.022 108 V CB 1.527 33.198 31.823 -0.253 0.000 1.056 108 V HN 0.622 nan 8.190 nan 0.000 0.436 109 P HA 0.229 nan 4.420 nan 0.000 0.269 109 P C 0.263 177.501 177.300 -0.104 0.000 1.209 109 P CA 0.311 63.260 63.100 -0.251 0.000 0.776 109 P CB 0.287 31.823 31.700 -0.273 0.000 0.876 110 T N -1.056 113.464 114.554 -0.056 0.000 2.734 110 T HA 0.050 4.398 4.350 -0.004 0.000 0.314 110 T C 1.251 175.967 174.700 0.028 0.000 1.057 110 T CA -0.019 62.073 62.100 -0.013 0.000 1.047 110 T CB -0.018 68.839 68.868 -0.017 0.000 0.991 110 T HN 0.144 nan 8.240 nan 0.000 0.540 111 S N 0.549 116.270 115.700 0.036 0.000 2.461 111 S HA -0.006 4.462 4.470 -0.004 0.000 0.228 111 S C 1.883 176.514 174.600 0.052 0.000 1.005 111 S CA 0.485 58.722 58.200 0.061 0.000 0.942 111 S CB -0.294 62.932 63.200 0.044 0.000 0.776 111 S HN 0.755 nan 8.310 nan 0.000 0.514 112 K N 1.785 122.203 120.400 0.031 0.000 2.057 112 K HA 0.034 4.352 4.320 -0.004 0.000 0.207 112 K C 1.746 178.367 176.600 0.034 0.000 1.049 112 K CA 1.037 57.340 56.287 0.026 0.000 0.931 112 K CB -0.367 32.139 32.500 0.010 0.000 0.714 112 K HN 0.263 nan 8.250 nan 0.000 0.440 113 L N -0.066 121.177 121.223 0.033 0.000 2.072 113 L HA -0.020 4.318 4.340 -0.004 0.000 0.205 113 L C 0.218 177.144 176.870 0.093 0.000 1.079 113 L CA 0.858 55.723 54.840 0.041 0.000 0.752 113 L CB -0.123 41.943 42.059 0.010 0.000 0.906 113 L HN 0.293 nan 8.230 nan 0.000 0.436 114 D N -1.211 119.269 120.400 0.134 0.000 2.333 114 D HA 0.098 4.736 4.640 -0.004 0.000 0.225 114 D C 0.156 176.612 176.300 0.261 0.000 1.345 114 D CA -0.269 53.872 54.000 0.235 0.000 0.971 114 D CB 1.229 42.257 40.800 0.379 0.000 1.451 114 D HN -0.039 nan 8.370 nan 0.000 0.561 115 I N 2.784 123.452 120.570 0.165 0.000 2.700 115 I HA -0.142 4.026 4.170 -0.004 0.000 0.261 115 I C 2.062 178.250 176.117 0.119 0.000 1.219 115 I CA 1.828 63.201 61.300 0.122 0.000 1.463 115 I CB 0.196 38.245 38.000 0.082 0.000 1.092 115 I HN 0.530 nan 8.210 nan 0.000 0.452 116 T N -2.992 111.630 114.554 0.113 0.000 3.160 116 T HA -0.024 4.324 4.350 -0.004 0.000 0.257 116 T C 1.192 175.792 174.700 -0.167 0.000 1.147 116 T CA 0.621 62.715 62.100 -0.010 0.000 1.064 116 T CB -0.654 68.189 68.868 -0.042 0.000 0.949 116 T HN 0.275 nan 8.240 nan 0.000 0.526 117 F N 0.965 120.965 119.950 0.083 0.000 2.727 117 F HA 0.325 4.850 4.527 -0.004 0.000 0.302 117 F C 1.898 177.709 175.800 0.019 0.000 1.097 117 F CA -0.707 57.315 58.000 0.037 0.000 1.330 117 F CB 0.017 39.013 39.000 -0.006 0.000 1.084 117 F HN 0.109 nan 8.300 nan 0.000 0.578 118 D N 0.098 120.572 120.400 0.124 0.000 2.116 118 D HA -0.221 4.417 4.640 -0.004 0.000 0.193 118 D C 1.596 177.801 176.300 -0.159 0.000 0.998 118 D CA 1.563 55.567 54.000 0.006 0.000 0.836 118 D CB -0.150 40.677 40.800 0.045 0.000 0.951 118 D HN 0.307 nan 8.370 nan 0.000 0.449 119 H N -0.793 118.294 119.070 0.029 0.000 2.567 119 H HA 0.212 4.766 4.556 -0.004 0.000 0.294 119 H C 0.030 175.369 175.328 0.020 0.000 1.050 119 H CA -0.064 55.993 56.048 0.015 0.000 1.168 119 H CB 0.394 30.155 29.762 -0.002 0.000 1.422 119 H HN 0.179 nan 8.280 nan 0.000 0.562 120 I N 1.891 122.509 120.570 0.080 0.000 2.337 120 I HA 0.085 4.253 4.170 -0.004 0.000 0.285 120 I C 0.690 176.839 176.117 0.054 0.000 1.041 120 I CA -0.035 61.315 61.300 0.083 0.000 1.199 120 I CB 1.007 39.091 38.000 0.141 0.000 1.370 120 I HN -0.002 nan 8.210 nan 0.000 0.470 121 K N 3.868 124.285 120.400 0.028 0.000 2.464 121 K HA 0.328 4.646 4.320 -0.004 0.000 0.206 121 K C 0.184 176.791 176.600 0.011 0.000 1.186 121 K CA -0.022 56.271 56.287 0.010 0.000 0.990 121 K CB 1.341 33.838 32.500 -0.005 0.000 1.003 121 K HN 0.429 nan 8.250 nan 0.000 0.562 122 E N 0.580 120.785 120.200 0.009 0.000 2.433 122 E HA 0.173 4.521 4.350 -0.004 0.000 0.273 122 E C 0.533 177.118 176.600 -0.024 0.000 0.950 122 E CA -0.627 55.771 56.400 -0.003 0.000 0.796 122 E CB 1.588 31.284 29.700 -0.006 0.000 1.330 122 E HN -0.202 nan 8.360 nan 0.000 0.455 123 L N 1.168 122.360 121.223 -0.051 0.000 2.129 123 L HA -0.169 4.168 4.340 -0.004 0.000 0.212 123 L C 1.335 178.112 176.870 -0.155 0.000 1.087 123 L CA 1.762 56.525 54.840 -0.129 0.000 0.757 123 L CB -0.752 41.172 42.059 -0.225 0.000 0.896 123 L HN 0.469 nan 8.230 nan 0.000 0.434 124 D N -0.678 119.655 120.400 -0.112 0.000 2.347 124 D HA -0.105 4.532 4.640 -0.004 0.000 0.215 124 D C 1.442 177.703 176.300 -0.066 0.000 0.976 124 D CA 0.485 54.423 54.000 -0.104 0.000 0.884 124 D CB 0.027 40.783 40.800 -0.073 0.000 0.915 124 D HN 0.340 nan 8.370 nan 0.000 0.526 125 D N 0.190 120.565 120.400 -0.042 0.000 2.312 125 D HA -0.008 4.630 4.640 -0.004 0.000 0.211 125 D C 0.907 177.197 176.300 -0.016 0.000 0.964 125 D CA 0.223 54.214 54.000 -0.014 0.000 0.877 125 D CB 0.449 41.257 40.800 0.014 0.000 0.924 125 D HN 0.248 nan 8.370 nan 0.000 0.515 126 L N 0.626 121.827 121.223 -0.037 0.000 2.395 126 L HA 0.125 4.463 4.340 -0.004 0.000 0.269 126 L C 0.771 177.619 176.870 -0.038 0.000 1.133 126 L CA -0.791 54.033 54.840 -0.026 0.000 0.812 126 L CB 1.328 43.363 42.059 -0.040 0.000 1.125 126 L HN 0.029 nan 8.230 nan 0.000 0.452 127 C N 3.144 122.437 119.300 -0.012 0.000 2.437 127 C HA -0.053 4.405 4.460 -0.004 0.000 0.399 127 C C 1.925 176.904 174.990 -0.018 0.000 1.478 127 C CA -0.434 58.579 59.018 -0.009 0.000 1.538 127 C CB -0.371 27.375 27.740 0.010 0.000 2.506 127 C HN 0.843 nan 8.230 nan 0.000 0.603 128 E N 3.597 123.784 120.200 -0.022 0.000 2.106 128 E HA -0.202 4.146 4.350 -0.004 0.000 0.192 128 E C 1.780 178.386 176.600 0.010 0.000 0.984 128 E CA 1.383 57.768 56.400 -0.024 0.000 0.806 128 E CB -0.332 29.357 29.700 -0.019 0.000 0.750 128 E HN 0.922 nan 8.360 nan 0.000 0.458 129 M N 0.798 120.408 119.600 0.018 0.000 2.175 129 M HA -0.100 4.378 4.480 -0.004 0.000 0.264 129 M C 2.108 178.439 176.300 0.051 0.000 1.063 129 M CA 0.817 56.136 55.300 0.032 0.000 1.119 129 M CB -0.331 32.280 32.600 0.019 0.000 1.377 129 M HN 0.143 nan 8.290 nan 0.000 0.415 130 L N 0.242 121.493 121.223 0.047 0.000 2.013 130 L HA -0.232 4.106 4.340 -0.004 0.000 0.212 130 L C 1.977 178.916 176.870 0.115 0.000 1.073 130 L CA 2.039 56.920 54.840 0.069 0.000 0.753 130 L CB -0.779 41.315 42.059 0.058 0.000 0.890 130 L HN 0.298 nan 8.230 nan 0.000 0.432 131 K N -0.504 119.954 120.400 0.097 0.000 2.057 131 K HA -0.178 4.140 4.320 -0.004 0.000 0.206 131 K C 2.167 178.940 176.600 0.289 0.000 1.050 131 K CA 1.636 58.027 56.287 0.173 0.000 0.935 131 K CB -0.156 32.302 32.500 -0.070 0.000 0.715 131 K HN 0.290 nan 8.250 nan 0.000 0.439 132 K N 0.778 121.291 120.400 0.189 0.000 2.032 132 K HA -0.183 4.135 4.320 -0.004 0.000 0.209 132 K C 2.174 178.907 176.600 0.221 0.000 1.048 132 K CA 1.442 57.848 56.287 0.200 0.000 0.927 132 K CB -0.099 32.472 32.500 0.119 0.000 0.712 132 K HN 0.043 nan 8.250 nan 0.000 0.441 133 R N 0.959 121.560 120.500 0.169 0.000 2.096 133 R HA -0.099 4.238 4.340 -0.004 0.000 0.235 133 R C 2.050 178.497 176.300 0.244 0.000 1.127 133 R CA 1.343 57.544 56.100 0.168 0.000 0.968 133 R CB -0.172 30.185 30.300 0.095 0.000 0.861 133 R HN 0.172 nan 8.270 nan 0.000 0.440 134 I N -0.088 120.643 120.570 0.268 0.000 2.252 134 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 134 I C 2.141 178.511 176.117 0.422 0.000 1.102 134 I CA 0.913 62.409 61.300 0.326 0.000 1.385 134 I CB -0.162 38.080 38.000 0.402 0.000 1.064 134 I HN 0.057 nan 8.210 nan 0.000 0.414 135 V N 0.490 120.630 119.914 0.377 0.000 2.270 135 V HA -0.325 3.792 4.120 -0.004 0.000 0.245 135 V C 2.534 178.788 176.094 0.267 0.000 1.043 135 V CA 2.076 64.549 62.300 0.288 0.000 1.014 135 V CB -0.986 30.997 31.823 0.267 0.000 0.645 135 V HN 0.509 nan 8.190 nan 0.000 0.447 136 H N -0.705 118.490 119.070 0.209 0.000 2.353 136 H HA -0.268 4.285 4.556 -0.004 0.000 0.298 136 H C 2.284 177.731 175.328 0.199 0.000 1.103 136 H CA 2.610 58.797 56.048 0.232 0.000 1.293 136 H CB -0.196 29.688 29.762 0.203 0.000 1.372 136 H HN 0.438 nan 8.280 nan 0.000 0.501 137 F N 0.805 120.785 119.950 0.049 0.000 2.051 137 F HA -0.217 4.308 4.527 -0.003 0.000 0.296 137 F C 2.161 177.768 175.800 -0.322 0.000 1.122 137 F CA 1.646 59.508 58.000 -0.230 0.000 1.201 137 F CB -1.076 37.623 39.000 -0.502 0.000 0.978 137 F HN 0.019 nan 8.300 nan 0.000 0.472 138 F N 1.087 120.896 119.950 -0.234 0.000 2.202 138 F HA -0.138 4.387 4.527 -0.004 0.000 0.301 138 F C 2.388 178.113 175.800 -0.123 0.000 1.082 138 F CA 1.749 59.594 58.000 -0.258 0.000 1.313 138 F CB -0.775 38.168 39.000 -0.095 0.000 1.024 138 F HN 0.145 nan 8.300 nan 0.000 0.495 139 E N -1.686 118.476 120.200 -0.064 0.000 2.435 139 E HA -0.076 4.272 4.350 -0.004 0.000 0.195 139 E C 1.167 177.406 176.600 -0.602 0.000 1.029 139 E CA 0.515 56.747 56.400 -0.280 0.000 0.865 139 E CB 0.028 29.518 29.700 -0.350 0.000 0.833 139 E HN 0.516 nan 8.360 nan 0.000 0.510 140 H N -1.755 117.200 119.070 -0.190 0.000 3.440 140 H HA -0.002 4.552 4.556 -0.004 0.000 0.259 140 H C 1.274 176.460 175.328 -0.236 0.000 1.120 140 H CA 0.117 56.030 56.048 -0.224 0.000 1.191 140 H CB 0.283 29.848 29.762 -0.329 0.000 1.537 140 H HN 0.265 nan 8.280 nan 0.000 0.547 141 Y N 1.824 121.820 120.300 -0.507 0.000 2.651 141 Y HA 0.075 4.623 4.550 -0.004 0.000 0.296 141 Y C 0.927 176.646 175.900 -0.301 0.000 1.150 141 Y CA 0.383 58.134 58.100 -0.581 0.000 1.348 141 Y CB -0.167 37.521 38.460 -1.286 0.000 0.983 141 Y HN -0.127 nan 8.280 nan 0.000 0.555 142 K N -0.044 120.054 120.400 -0.504 0.000 2.469 142 K HA 0.074 4.392 4.320 -0.004 0.000 0.204 142 K C 0.365 176.845 176.600 -0.201 0.000 1.047 142 K CA 0.140 56.161 56.287 -0.444 0.000 1.072 142 K CB 0.377 32.539 32.500 -0.563 0.000 0.863 142 K HN 0.116 nan 8.250 nan 0.000 0.530 143 D N 1.135 121.464 120.400 -0.118 0.000 2.309 143 D HA -0.109 4.529 4.640 -0.004 0.000 0.212 143 D C 1.179 177.460 176.300 -0.032 0.000 0.968 143 D CA 1.074 55.053 54.000 -0.034 0.000 0.882 143 D CB 0.339 41.154 40.800 0.025 0.000 0.918 143 D HN 0.240 nan 8.370 nan 0.000 0.503 144 L N 0.006 121.197 121.223 -0.053 0.000 2.728 144 L HA 0.211 4.549 4.340 -0.004 0.000 0.238 144 L C 0.511 177.357 176.870 -0.040 0.000 1.143 144 L CA -0.054 54.766 54.840 -0.034 0.000 0.937 144 L CB 0.627 42.672 42.059 -0.024 0.000 1.225 144 L HN -0.199 nan 8.230 nan 0.000 0.507 145 E N 1.960 122.121 120.200 -0.064 0.000 2.081 145 E HA 0.180 4.528 4.350 -0.004 0.000 0.276 145 E C -0.399 176.176 176.600 -0.042 0.000 0.950 145 E CA -0.510 55.853 56.400 -0.061 0.000 0.776 145 E CB 0.841 30.481 29.700 -0.100 0.000 1.094 145 E HN 0.052 nan 8.360 nan 0.000 0.402 146 K N 1.915 122.301 120.400 -0.023 0.000 2.530 146 K HA -0.018 4.300 4.320 -0.004 0.000 0.280 146 K C 0.894 177.494 176.600 -0.001 0.000 1.004 146 K CA 1.053 57.337 56.287 -0.006 0.000 1.071 146 K CB 0.391 32.889 32.500 -0.004 0.000 0.876 146 K HN 0.916 nan 8.250 nan 0.000 0.487 147 G N 2.175 110.993 108.800 0.029 0.000 2.225 147 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.254 147 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.254 147 G C -0.172 174.772 174.900 0.073 0.000 0.988 147 G CA -0.016 45.119 45.100 0.057 0.000 0.625 147 G HN 0.487 nan 8.290 nan 0.000 0.527 148 K N 0.643 121.056 120.400 0.022 0.000 2.159 148 K HA 0.569 4.887 4.320 -0.004 0.000 0.266 148 K C 0.047 176.675 176.600 0.047 0.000 0.975 148 K CA -0.310 55.935 56.287 -0.070 0.000 0.865 148 K CB 1.684 34.096 32.500 -0.146 0.000 1.087 148 K HN 0.616 nan 8.250 nan 0.000 0.446 149 W N 0.107 121.344 121.300 -0.105 0.000 3.118 149 W HA 0.588 5.247 4.660 -0.003 0.000 0.328 149 W C -1.759 174.701 176.519 -0.099 0.000 1.239 149 W CA -0.974 56.306 57.345 -0.109 0.000 1.176 149 W CB 0.474 29.883 29.460 -0.087 0.000 1.433 149 W HN 0.068 nan 8.180 nan 0.000 0.562 150 V N 2.793 122.817 119.914 0.184 0.000 2.686 150 V HA 0.393 4.511 4.120 -0.004 0.000 0.306 150 V C -0.458 175.765 176.094 0.216 0.000 1.065 150 V CA -0.870 61.493 62.300 0.105 0.000 0.894 150 V CB 2.001 33.845 31.823 0.035 0.000 1.004 150 V HN 0.413 nan 8.190 nan 0.000 0.424 151 K N 3.299 123.848 120.400 0.248 0.000 2.394 151 K HA 0.536 4.854 4.320 -0.004 0.000 0.260 151 K C -0.933 175.687 176.600 0.033 0.000 0.967 151 K CA -0.526 55.850 56.287 0.148 0.000 0.855 151 K CB 2.041 34.666 32.500 0.209 0.000 1.101 151 K HN 0.455 nan 8.250 nan 0.000 0.433 152 V N 3.645 123.544 119.914 -0.024 0.000 2.470 152 V HA 0.032 4.150 4.120 -0.004 0.000 0.276 152 V C 1.573 177.615 176.094 -0.086 0.000 1.040 152 V CA 0.335 62.570 62.300 -0.109 0.000 1.008 152 V CB 0.864 32.598 31.823 -0.147 0.000 0.990 152 V HN 0.897 nan 8.190 nan 0.000 0.477 153 T N 0.891 115.381 114.554 -0.108 0.000 3.001 153 T HA 0.553 4.900 4.350 -0.004 0.000 0.251 153 T C 0.707 175.367 174.700 -0.066 0.000 1.040 153 T CA 0.449 62.516 62.100 -0.056 0.000 0.985 153 T CB 0.617 69.466 68.868 -0.030 0.000 1.011 153 T HN 1.245 nan 8.240 nan 0.000 0.509 154 G N -0.171 108.528 108.800 -0.169 0.000 2.350 154 G HA2 0.370 4.328 3.960 -0.004 0.000 0.276 154 G HA3 0.370 4.328 3.960 -0.004 0.000 0.276 154 G C -2.274 172.437 174.900 -0.315 0.000 1.313 154 G CA -1.051 43.969 45.100 -0.134 0.000 0.903 154 G HN 0.280 nan 8.290 nan 0.000 0.490 155 W N -0.278 121.034 121.300 0.020 0.000 2.844 155 W HA 0.696 5.353 4.660 -0.004 0.000 0.340 155 W C 0.431 176.959 176.519 0.015 0.000 1.093 155 W CA -0.026 57.330 57.345 0.018 0.000 1.212 155 W CB 2.356 31.831 29.460 0.025 0.000 1.422 155 W HN 0.936 nan 8.180 nan 0.000 0.515 156 G N 0.867 109.823 108.800 0.260 0.000 2.489 156 G HA2 0.536 4.494 3.960 -0.004 0.000 0.327 156 G HA3 0.536 4.494 3.960 -0.004 0.000 0.327 156 G C -0.981 174.011 174.900 0.152 0.000 1.189 156 G CA -0.611 44.584 45.100 0.158 0.000 0.962 156 G HN 0.447 nan 8.290 nan 0.000 0.486 157 D N -1.005 119.453 120.400 0.096 0.000 2.529 157 D HA 0.178 4.816 4.640 -0.004 0.000 0.273 157 D C 1.269 177.603 176.300 0.056 0.000 1.197 157 D CA -0.747 53.294 54.000 0.069 0.000 1.070 157 D CB 1.251 42.079 40.800 0.048 0.000 1.134 157 D HN 0.368 nan 8.370 nan 0.000 0.590 158 K N -0.601 119.823 120.400 0.040 0.000 2.001 158 K HA -0.097 4.221 4.320 -0.004 0.000 0.208 158 K C 1.989 178.605 176.600 0.027 0.000 1.048 158 K CA 1.022 57.328 56.287 0.032 0.000 0.932 158 K CB -0.330 32.183 32.500 0.021 0.000 0.715 158 K HN 0.263 nan 8.250 nan 0.000 0.437 159 V N 1.905 121.833 119.914 0.023 0.000 2.250 159 V HA -0.344 3.774 4.120 -0.004 0.000 0.250 159 V C 2.450 178.557 176.094 0.022 0.000 1.060 159 V CA 2.392 64.704 62.300 0.020 0.000 1.030 159 V CB -0.526 31.308 31.823 0.018 0.000 0.643 159 V HN 0.435 nan 8.190 nan 0.000 0.445 160 K N 0.305 120.723 120.400 0.029 0.000 2.001 160 K HA -0.202 4.116 4.320 -0.004 0.000 0.214 160 K C 2.135 178.752 176.600 0.028 0.000 1.050 160 K CA 1.967 58.272 56.287 0.030 0.000 0.934 160 K CB -0.797 31.727 32.500 0.041 0.000 0.718 160 K HN 0.412 nan 8.250 nan 0.000 0.443 161 A N 0.788 123.629 122.820 0.035 0.000 1.903 161 A HA -0.276 4.042 4.320 -0.004 0.000 0.219 161 A C 2.051 179.648 177.584 0.021 0.000 1.191 161 A CA 2.247 54.304 52.037 0.032 0.000 0.638 161 A CB -0.770 18.254 19.000 0.040 0.000 0.823 161 A HN 0.577 nan 8.150 nan 0.000 0.451 162 E N -1.340 118.870 120.200 0.018 0.000 2.204 162 E HA -0.095 4.253 4.350 -0.004 0.000 0.194 162 E C 2.018 178.624 176.600 0.009 0.000 0.989 162 E CA 1.285 57.691 56.400 0.011 0.000 0.824 162 E CB -0.147 29.558 29.700 0.009 0.000 0.756 162 E HN 0.648 nan 8.360 nan 0.000 0.477 163 T N 1.237 115.798 114.554 0.011 0.000 2.737 163 T HA -0.107 4.241 4.350 -0.004 0.000 0.265 163 T C 1.653 176.358 174.700 0.008 0.000 1.038 163 T CA 0.497 62.603 62.100 0.009 0.000 1.144 163 T CB -0.076 68.799 68.868 0.011 0.000 0.866 163 T HN 0.026 nan 8.240 nan 0.000 0.434 164 L N 0.878 122.107 121.223 0.010 0.000 2.043 164 L HA -0.048 4.290 4.340 -0.004 0.000 0.212 164 L C 2.307 179.182 176.870 0.008 0.000 1.075 164 L CA 1.583 56.428 54.840 0.009 0.000 0.752 164 L CB -1.221 40.845 42.059 0.012 0.000 0.891 164 L HN 0.333 nan 8.230 nan 0.000 0.432 165 I N -0.856 119.719 120.570 0.009 0.000 2.315 165 I HA -0.295 3.873 4.170 -0.004 0.000 0.248 165 I C 2.506 178.626 176.117 0.004 0.000 1.117 165 I CA 0.927 62.231 61.300 0.007 0.000 1.404 165 I CB -0.169 37.833 38.000 0.004 0.000 1.071 165 I HN 0.185 nan 8.210 nan 0.000 0.419 166 K N 1.447 121.849 120.400 0.004 0.000 2.025 166 K HA -0.185 4.133 4.320 -0.004 0.000 0.207 166 K C 1.895 178.496 176.600 0.002 0.000 1.049 166 K CA 1.649 57.938 56.287 0.002 0.000 0.933 166 K CB -0.117 32.384 32.500 0.002 0.000 0.714 166 K HN 0.249 nan 8.250 nan 0.000 0.438 167 E N -0.818 119.384 120.200 0.003 0.000 2.077 167 E HA -0.128 4.220 4.350 -0.004 0.000 0.193 167 E C 2.014 178.615 176.600 0.001 0.000 0.989 167 E CA 1.210 57.611 56.400 0.002 0.000 0.800 167 E CB -0.337 29.364 29.700 0.002 0.000 0.746 167 E HN 0.559 nan 8.360 nan 0.000 0.452 168 G N 1.072 109.874 108.800 0.003 0.000 2.422 168 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.218 168 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.218 168 G C 1.584 176.487 174.900 0.005 0.000 1.146 168 G CA 0.619 45.722 45.100 0.005 0.000 0.769 168 G HN 0.125 nan 8.290 nan 0.000 0.547 169 I N 0.862 121.434 120.570 0.004 0.000 2.252 169 I HA -0.097 4.071 4.170 -0.004 0.000 0.245 169 I C 2.104 178.221 176.117 0.000 0.000 1.102 169 I CA 1.089 62.391 61.300 0.003 0.000 1.385 169 I CB -0.178 37.822 38.000 0.000 0.000 1.064 169 I HN 0.032 nan 8.210 nan 0.000 0.414 170 D N 0.480 120.880 120.400 -0.000 0.000 2.178 170 D HA -0.158 4.480 4.640 -0.004 0.000 0.202 170 D C 2.193 178.492 176.300 -0.002 0.000 0.974 170 D CA 0.909 54.908 54.000 -0.001 0.000 0.841 170 D CB -0.209 40.591 40.800 -0.001 0.000 0.953 170 D HN 0.276 nan 8.370 nan 0.000 0.478 171 R N 0.484 120.983 120.500 -0.002 0.000 2.119 171 R HA -0.048 4.290 4.340 -0.004 0.000 0.222 171 R C 1.018 177.316 176.300 -0.005 0.000 1.088 171 R CA 0.169 56.267 56.100 -0.004 0.000 0.984 171 R CB 0.107 30.404 30.300 -0.005 0.000 0.884 171 R HN -0.010 nan 8.270 nan 0.000 0.447 172 N N 0.000 118.698 118.700 -0.003 0.000 1.763 172 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 172 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 172 N CB 0.000 38.487 38.487 0.000 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667