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 1qzh_1_E DATA FIRST_RESID 5 DATA SEQUENCE VIDSLQLNEL LNAGEYKIGE LTFQSIRSSQ ELQKKNTIVN LFGIVKDFTP DATA SEQUENCE SRQSLHGTKD WVTTVYLWDP TCDTSSIGLQ IHLFSKQGND LPVIKQVGQP DATA SEQUENCE LLLHQITLRS YRDRTQGLSK DQFRYALWPD FSSNSKDTLC PQPMPRLMKT DATA SEQUENCE GDKEEQFALL LNKIWDEQTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.088 176.094 -0.010 0.000 1.182 5 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 6 I N -1.167 119.396 120.570 -0.010 0.000 2.460 6 I HA 0.943 5.112 4.170 -0.003 0.000 0.298 6 I C 0.035 176.130 176.117 -0.037 0.000 0.989 6 I CA -0.709 60.584 61.300 -0.012 0.000 1.173 6 I CB 1.714 39.721 38.000 0.012 0.000 1.338 6 I HN 0.376 nan 8.210 nan 0.000 0.456 7 D N 3.265 123.641 120.400 -0.040 0.000 2.539 7 D HA 0.159 4.797 4.640 -0.003 0.000 0.280 7 D C 1.097 177.356 176.300 -0.069 0.000 1.208 7 D CA -0.234 53.733 54.000 -0.055 0.000 1.088 7 D CB 0.562 41.335 40.800 -0.044 0.000 1.149 7 D HN 0.631 nan 8.370 nan 0.000 0.596 8 S N -1.221 114.437 115.700 -0.070 0.000 2.474 8 S HA -0.131 4.337 4.470 -0.003 0.000 0.235 8 S C 1.699 176.261 174.600 -0.064 0.000 0.997 8 S CA 0.345 58.499 58.200 -0.077 0.000 0.949 8 S CB -0.429 62.733 63.200 -0.063 0.000 0.766 8 S HN 0.424 nan 8.310 nan 0.000 0.517 9 L N 1.113 122.307 121.223 -0.049 0.000 2.202 9 L HA 0.260 4.599 4.340 -0.003 0.000 0.205 9 L C 2.488 179.333 176.870 -0.041 0.000 1.083 9 L CA 1.426 56.241 54.840 -0.040 0.000 0.790 9 L CB -0.756 41.286 42.059 -0.030 0.000 0.942 9 L HN 0.229 nan 8.230 nan 0.000 0.452 10 Q N -0.595 119.182 119.800 -0.038 0.000 2.167 10 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 10 Q C 2.265 178.239 176.000 -0.043 0.000 0.970 10 Q CA 1.717 57.502 55.803 -0.030 0.000 0.855 10 Q CB -0.217 28.511 28.738 -0.017 0.000 0.911 10 Q HN 0.569 nan 8.270 nan 0.000 0.438 11 L N 1.000 122.186 121.223 -0.063 0.000 2.012 11 L HA -0.246 4.093 4.340 -0.003 0.000 0.210 11 L C 1.831 178.628 176.870 -0.122 0.000 1.073 11 L CA 1.316 56.099 54.840 -0.094 0.000 0.748 11 L CB -0.225 41.726 42.059 -0.181 0.000 0.891 11 L HN 0.254 nan 8.230 nan 0.000 0.431 12 N N -0.011 118.629 118.700 -0.100 0.000 2.120 12 N HA -0.211 4.527 4.740 -0.003 0.000 0.188 12 N C 1.591 177.057 175.510 -0.073 0.000 1.024 12 N CA 1.688 54.685 53.050 -0.088 0.000 0.852 12 N CB -0.252 38.197 38.487 -0.062 0.000 1.003 12 N HN 0.534 nan 8.380 nan 0.000 0.424 13 E N 1.230 121.397 120.200 -0.056 0.000 2.021 13 E HA -0.177 4.171 4.350 -0.003 0.000 0.200 13 E C 2.221 178.796 176.600 -0.040 0.000 1.015 13 E CA 1.027 57.406 56.400 -0.036 0.000 0.824 13 E CB -0.318 29.368 29.700 -0.024 0.000 0.762 13 E HN 0.262 nan 8.360 nan 0.000 0.454 14 L N 0.822 122.005 121.223 -0.066 0.000 1.944 14 L HA -0.275 4.063 4.340 -0.003 0.000 0.218 14 L C 2.715 179.519 176.870 -0.109 0.000 1.075 14 L CA 1.302 56.092 54.840 -0.083 0.000 0.767 14 L CB -0.856 41.087 42.059 -0.194 0.000 0.890 14 L HN 0.198 nan 8.230 nan 0.000 0.434 15 L N -0.006 121.069 121.223 -0.245 0.000 2.010 15 L HA -0.284 4.054 4.340 -0.003 0.000 0.219 15 L C 1.932 178.789 176.870 -0.023 0.000 1.077 15 L CA 1.394 56.136 54.840 -0.163 0.000 0.773 15 L CB -0.850 41.100 42.059 -0.182 0.000 0.892 15 L HN 0.454 nan 8.230 nan 0.000 0.436 16 N N 0.217 118.897 118.700 -0.034 0.000 2.680 16 N HA -0.053 4.685 4.740 -0.003 0.000 0.197 16 N C 1.052 176.574 175.510 0.020 0.000 1.288 16 N CA 0.958 54.004 53.050 -0.007 0.000 0.924 16 N CB 0.129 38.606 38.487 -0.016 0.000 1.025 16 N HN 0.361 nan 8.380 nan 0.000 0.447 17 A N -1.004 121.843 122.820 0.045 0.000 2.469 17 A HA 0.555 4.873 4.320 -0.003 0.000 0.245 17 A C 1.562 179.199 177.584 0.089 0.000 1.221 17 A CA 0.612 52.687 52.037 0.063 0.000 0.946 17 A CB 0.335 19.377 19.000 0.071 0.000 1.049 17 A HN 0.291 nan 8.150 nan 0.000 0.529 18 G N 0.008 108.875 108.800 0.113 0.000 5.219 18 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.267 18 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.267 18 G C 0.129 175.145 174.900 0.193 0.000 1.495 18 G CA 0.232 45.407 45.100 0.124 0.000 0.988 18 G HN 0.548 nan 8.290 nan 0.000 0.707 19 E N 0.441 120.736 120.200 0.159 0.000 2.250 19 E HA 0.642 4.991 4.350 -0.003 0.000 0.269 19 E C -0.629 176.121 176.600 0.249 0.000 1.018 19 E CA -0.279 56.205 56.400 0.140 0.000 0.873 19 E CB 1.507 31.240 29.700 0.055 0.000 1.134 19 E HN 0.832 nan 8.360 nan 0.000 0.403 20 Y N -2.814 117.541 120.300 0.092 0.000 2.604 20 Y HA 0.608 5.156 4.550 -0.003 0.000 0.331 20 Y C -1.068 174.903 175.900 0.118 0.000 1.158 20 Y CA -1.270 56.874 58.100 0.073 0.000 1.056 20 Y CB 0.183 38.667 38.460 0.040 0.000 1.330 20 Y HN 0.388 nan 8.280 nan 0.000 0.457 21 K N 2.324 122.836 120.400 0.185 0.000 2.203 21 K HA 0.931 5.250 4.320 -0.003 0.000 0.251 21 K C -1.556 175.142 176.600 0.164 0.000 0.944 21 K CA -0.615 55.754 56.287 0.138 0.000 0.829 21 K CB 1.824 34.373 32.500 0.083 0.000 1.125 21 K HN 0.839 nan 8.250 nan 0.000 0.430 22 I N 1.636 122.319 120.570 0.189 0.000 2.627 22 I HA 0.508 4.676 4.170 -0.003 0.000 0.288 22 I C 0.770 176.995 176.117 0.181 0.000 1.202 22 I CA -0.168 61.194 61.300 0.102 0.000 1.050 22 I CB 1.796 39.730 38.000 -0.109 0.000 1.264 22 I HN 1.178 nan 8.210 nan 0.000 0.429 23 G N 5.652 114.520 108.800 0.112 0.000 2.527 23 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.268 23 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.268 23 G C 0.109 175.054 174.900 0.074 0.000 1.175 23 G CA 0.217 45.377 45.100 0.099 0.000 0.962 23 G HN 0.638 nan 8.290 nan 0.000 0.560 24 E N 0.460 120.688 120.200 0.047 0.000 2.437 24 E HA 0.541 4.890 4.350 -0.003 0.000 0.195 24 E C 0.397 176.980 176.600 -0.029 0.000 1.029 24 E CA 0.088 56.492 56.400 0.007 0.000 0.948 24 E CB 0.255 29.947 29.700 -0.013 0.000 1.082 24 E HN 0.469 nan 8.360 nan 0.000 0.456 25 L N -0.166 121.049 121.223 -0.015 0.000 2.381 25 L HA 0.496 4.834 4.340 -0.003 0.000 0.268 25 L C -0.192 176.559 176.870 -0.199 0.000 0.997 25 L CA -0.837 53.899 54.840 -0.173 0.000 0.818 25 L CB 2.369 44.215 42.059 -0.356 0.000 1.310 25 L HN -0.175 nan 8.230 nan 0.000 0.416 26 T N 1.915 116.284 114.554 -0.308 0.000 2.767 26 T HA 0.581 4.929 4.350 -0.003 0.000 0.288 26 T C -0.620 173.786 174.700 -0.490 0.000 0.963 26 T CA -0.117 61.836 62.100 -0.246 0.000 1.019 26 T CB 0.386 69.167 68.868 -0.145 0.000 0.923 26 T HN 0.085 nan 8.240 nan 0.000 0.468 27 F N 1.626 121.295 119.950 -0.468 0.000 2.523 27 F HA 0.606 5.131 4.527 -0.003 0.000 0.329 27 F C 0.448 175.969 175.800 -0.465 0.000 1.061 27 F CA -1.153 56.527 58.000 -0.533 0.000 0.967 27 F CB 1.636 40.147 39.000 -0.814 0.000 1.218 27 F HN 0.268 nan 8.300 nan 0.000 0.480 28 Q N 0.976 120.782 119.800 0.011 0.000 2.316 28 Q HA 0.415 4.753 4.340 -0.003 0.000 0.264 28 Q C -0.513 175.625 176.000 0.230 0.000 0.987 28 Q CA -0.711 55.147 55.803 0.091 0.000 0.852 28 Q CB 1.740 30.516 28.738 0.063 0.000 1.287 28 Q HN 0.695 nan 8.270 nan 0.000 0.448 29 S N 3.789 119.662 115.700 0.287 0.000 2.585 29 S HA 0.152 4.620 4.470 -0.003 0.000 0.273 29 S C 1.273 175.964 174.600 0.151 0.000 1.339 29 S CA -0.649 57.719 58.200 0.281 0.000 1.028 29 S CB 0.432 63.754 63.200 0.203 0.000 0.906 29 S HN 0.649 nan 8.310 nan 0.000 0.528 30 I N 1.096 121.727 120.570 0.102 0.000 2.151 30 I HA -0.147 4.021 4.170 -0.003 0.000 0.243 30 I C 2.747 178.887 176.117 0.038 0.000 1.080 30 I CA 1.597 62.931 61.300 0.057 0.000 1.339 30 I CB -1.527 36.470 38.000 -0.005 0.000 1.039 30 I HN 0.762 nan 8.210 nan 0.000 0.409 31 R N 1.902 122.410 120.500 0.012 0.000 2.094 31 R HA -0.180 4.159 4.340 -0.003 0.000 0.239 31 R C 2.588 178.910 176.300 0.035 0.000 1.137 31 R CA 2.431 58.539 56.100 0.014 0.000 0.943 31 R CB -0.836 29.462 30.300 -0.003 0.000 0.850 31 R HN 0.529 nan 8.270 nan 0.000 0.433 32 S N -1.125 114.605 115.700 0.050 0.000 2.447 32 S HA -0.039 4.429 4.470 -0.003 0.000 0.233 32 S C 2.033 176.663 174.600 0.051 0.000 1.006 32 S CA 1.166 59.398 58.200 0.053 0.000 0.957 32 S CB -0.182 63.058 63.200 0.067 0.000 0.773 32 S HN 0.267 nan 8.310 nan 0.000 0.507 33 S N 2.093 117.828 115.700 0.058 0.000 2.368 33 S HA -0.035 4.433 4.470 -0.003 0.000 0.224 33 S C 1.901 176.528 174.600 0.045 0.000 1.029 33 S CA 0.939 59.170 58.200 0.052 0.000 0.988 33 S CB -0.362 62.874 63.200 0.061 0.000 0.838 33 S HN 0.651 nan 8.310 nan 0.000 0.462 34 Q N 0.910 120.737 119.800 0.046 0.000 2.515 34 Q HA 0.009 4.347 4.340 -0.003 0.000 0.212 34 Q C -0.065 175.959 176.000 0.039 0.000 0.970 34 Q CA 0.352 56.182 55.803 0.045 0.000 0.941 34 Q CB -0.259 28.509 28.738 0.049 0.000 0.998 34 Q HN 0.614 nan 8.270 nan 0.000 0.518 35 E N 1.571 121.792 120.200 0.036 0.000 3.057 35 E HA 0.007 4.355 4.350 -0.003 0.000 0.314 35 E C -0.463 176.155 176.600 0.029 0.000 1.433 35 E CA -0.189 56.229 56.400 0.031 0.000 1.546 35 E CB -0.665 29.053 29.700 0.030 0.000 1.224 35 E HN 0.332 nan 8.360 nan 0.000 0.483 36 L N 2.397 123.639 121.223 0.031 0.000 4.094 36 L HA -0.259 4.079 4.340 -0.003 0.000 0.466 36 L C 0.288 177.174 176.870 0.026 0.000 0.991 36 L CA 0.775 55.633 54.840 0.030 0.000 0.821 36 L CB -0.678 41.398 42.059 0.028 0.000 1.201 36 L HN 0.288 nan 8.230 nan 0.000 0.757 37 Q N 2.985 122.801 119.800 0.026 0.000 2.307 37 Q HA 0.132 4.471 4.340 -0.003 0.000 0.262 37 Q C 0.861 176.874 176.000 0.022 0.000 0.961 37 Q CA -0.342 55.474 55.803 0.022 0.000 0.882 37 Q CB 2.042 30.792 28.738 0.020 0.000 1.264 37 Q HN 0.394 nan 8.270 nan 0.000 0.446 38 K N 2.811 123.222 120.400 0.019 0.000 2.032 38 K HA -0.075 4.243 4.320 -0.003 0.000 0.209 38 K C -0.126 176.484 176.600 0.017 0.000 1.048 38 K CA 1.178 57.476 56.287 0.018 0.000 0.927 38 K CB 0.301 32.810 32.500 0.015 0.000 0.712 38 K HN 0.369 nan 8.250 nan 0.000 0.441 39 K N 2.436 122.844 120.400 0.013 0.000 2.416 39 K HA 0.044 4.363 4.320 -0.003 0.000 0.283 39 K C -0.650 175.956 176.600 0.010 0.000 1.037 39 K CA 0.014 56.307 56.287 0.010 0.000 0.995 39 K CB 0.387 32.891 32.500 0.007 0.000 0.938 39 K HN 0.288 nan 8.250 nan 0.000 0.475 40 N N 2.931 121.637 118.700 0.009 0.000 2.400 40 N HA -0.003 4.735 4.740 -0.003 0.000 0.267 40 N C -0.387 175.123 175.510 0.001 0.000 1.208 40 N CA -0.043 53.012 53.050 0.007 0.000 0.951 40 N CB 0.472 38.962 38.487 0.006 0.000 1.227 40 N HN 0.494 nan 8.380 nan 0.000 0.488 41 T N -0.358 114.196 114.554 0.001 0.000 2.929 41 T HA 0.508 4.856 4.350 -0.003 0.000 0.284 41 T C 0.273 174.966 174.700 -0.013 0.000 1.014 41 T CA -0.783 61.313 62.100 -0.006 0.000 1.051 41 T CB 1.453 70.319 68.868 -0.004 0.000 1.028 41 T HN 0.174 nan 8.240 nan 0.000 0.485 42 I N 2.712 123.267 120.570 -0.025 0.000 2.315 42 I HA 0.493 4.661 4.170 -0.003 0.000 0.291 42 I C 0.351 176.438 176.117 -0.050 0.000 1.006 42 I CA -0.890 60.386 61.300 -0.040 0.000 1.265 42 I CB 1.210 39.178 38.000 -0.054 0.000 1.387 42 I HN 0.649 nan 8.210 nan 0.000 0.475 43 V N 3.420 123.305 119.914 -0.048 0.000 3.164 43 V HA 0.673 4.791 4.120 -0.003 0.000 0.313 43 V C -0.732 175.319 176.094 -0.070 0.000 1.188 43 V CA -0.870 61.396 62.300 -0.057 0.000 1.058 43 V CB 2.205 34.016 31.823 -0.020 0.000 1.110 43 V HN 0.636 nan 8.190 nan 0.000 0.453 44 N N 0.553 119.190 118.700 -0.104 0.000 2.319 44 N HA 0.810 5.548 4.740 -0.003 0.000 0.305 44 N C -1.246 174.321 175.510 0.095 0.000 1.103 44 N CA -0.317 52.659 53.050 -0.123 0.000 0.815 44 N CB 2.189 40.342 38.487 -0.557 0.000 1.288 44 N HN 0.714 nan 8.380 nan 0.000 0.493 45 L N 0.502 121.903 121.223 0.298 0.000 2.350 45 L HA 0.616 4.954 4.340 -0.003 0.000 0.260 45 L C -1.167 176.072 176.870 0.615 0.000 1.015 45 L CA -0.813 54.292 54.840 0.440 0.000 0.821 45 L CB 2.641 44.853 42.059 0.255 0.000 1.370 45 L HN 0.448 nan 8.230 nan 0.000 0.416 46 F N 0.517 120.694 119.950 0.379 0.000 2.787 46 F HA 0.650 5.176 4.527 -0.002 0.000 0.340 46 F C -0.097 175.864 175.800 0.269 0.000 1.232 46 F CA -0.357 57.812 58.000 0.281 0.000 1.051 46 F CB 1.879 40.879 39.000 -0.001 0.000 1.330 46 F HN 0.543 nan 8.300 nan 0.000 0.522 47 G N 4.948 114.108 108.800 0.600 0.000 2.731 47 G HA2 0.505 4.463 3.960 -0.003 0.000 0.309 47 G HA3 0.505 4.463 3.960 -0.003 0.000 0.309 47 G C -2.035 173.028 174.900 0.270 0.000 1.273 47 G CA -0.688 44.604 45.100 0.320 0.000 0.798 47 G HN 0.264 nan 8.290 nan 0.000 0.509 48 I N 1.046 121.746 120.570 0.217 0.000 2.441 48 I HA 0.344 4.513 4.170 -0.003 0.000 0.295 48 I C 0.261 176.376 176.117 -0.003 0.000 0.994 48 I CA -0.838 60.482 61.300 0.033 0.000 1.144 48 I CB 1.600 39.514 38.000 -0.144 0.000 1.314 48 I HN 0.114 nan 8.210 nan 0.000 0.445 49 V N 7.014 126.870 119.914 -0.096 0.000 2.390 49 V HA -0.021 4.098 4.120 -0.003 0.000 0.260 49 V C 1.454 177.507 176.094 -0.068 0.000 1.043 49 V CA 0.077 62.357 62.300 -0.034 0.000 1.047 49 V CB 0.331 32.106 31.823 -0.080 0.000 1.066 49 V HN 0.724 nan 8.190 nan 0.000 0.481 50 K N 3.456 123.905 120.400 0.082 0.000 2.167 50 K HA 0.018 4.336 4.320 -0.003 0.000 0.203 50 K C 0.431 177.124 176.600 0.155 0.000 1.052 50 K CA 1.118 57.473 56.287 0.112 0.000 0.956 50 K CB 0.151 32.790 32.500 0.231 0.000 0.735 50 K HN 0.787 nan 8.250 nan 0.000 0.451 51 D N -2.100 118.449 120.400 0.249 0.000 2.728 51 D HA 0.271 4.909 4.640 -0.003 0.000 0.249 51 D C -1.572 175.003 176.300 0.459 0.000 1.225 51 D CA -0.616 53.532 54.000 0.247 0.000 0.748 51 D CB 0.693 41.490 40.800 -0.005 0.000 1.326 51 D HN -0.058 nan 8.370 nan 0.000 0.426 52 F N -1.446 118.588 119.950 0.140 0.000 2.713 52 F HA 0.753 5.278 4.527 -0.003 0.000 0.311 52 F C -1.336 174.526 175.800 0.103 0.000 1.141 52 F CA -0.771 57.310 58.000 0.135 0.000 0.939 52 F CB 1.698 40.729 39.000 0.052 0.000 1.325 52 F HN 0.103 nan 8.300 nan 0.000 0.453 53 T N 2.356 116.995 114.554 0.141 0.000 2.824 53 T HA 0.536 4.884 4.350 -0.003 0.000 0.282 53 T C -2.816 171.987 174.700 0.172 0.000 0.993 53 T CA -1.371 60.754 62.100 0.040 0.000 0.967 53 T CB 1.850 70.766 68.868 0.080 0.000 0.960 53 T HN 0.346 nan 8.240 nan 0.000 0.441 54 P HA 0.162 nan 4.420 nan 0.000 0.271 54 P C -0.467 176.923 177.300 0.150 0.000 1.233 54 P CA -0.381 62.832 63.100 0.188 0.000 0.789 54 P CB 0.337 32.119 31.700 0.137 0.000 0.951 55 S N 2.103 117.889 115.700 0.144 0.000 2.525 55 S HA 0.190 4.658 4.470 -0.003 0.000 0.285 55 S C 0.347 175.131 174.600 0.307 0.000 1.283 55 S CA -0.140 58.172 58.200 0.187 0.000 1.072 55 S CB -0.427 62.837 63.200 0.107 0.000 0.867 55 S HN 0.408 nan 8.310 nan 0.000 0.492 56 R N 2.311 123.025 120.500 0.356 0.000 2.698 56 R HA 0.420 4.758 4.340 -0.003 0.000 0.275 56 R C -1.324 175.022 176.300 0.077 0.000 1.001 56 R CA -0.977 55.299 56.100 0.293 0.000 0.896 56 R CB 1.233 31.606 30.300 0.121 0.000 1.218 56 R HN 0.600 nan 8.270 nan 0.000 0.462 57 Q N 1.622 121.156 119.800 -0.443 0.000 2.288 57 Q HA 0.243 4.581 4.340 -0.003 0.000 0.254 57 Q C -0.765 175.012 176.000 -0.372 0.000 0.932 57 Q CA -0.349 54.922 55.803 -0.887 0.000 0.902 57 Q CB 1.278 29.129 28.738 -1.479 0.000 1.203 57 Q HN 0.680 nan 8.270 nan 0.000 0.415 58 S N 3.926 119.473 115.700 -0.256 0.000 2.562 58 S HA 0.098 4.566 4.470 -0.003 0.000 0.281 58 S C 0.895 175.417 174.600 -0.129 0.000 1.333 58 S CA -0.321 57.820 58.200 -0.098 0.000 1.052 58 S CB 0.497 63.696 63.200 -0.002 0.000 0.884 58 S HN 0.662 nan 8.310 nan 0.000 0.506 59 L N 1.706 122.898 121.223 -0.052 0.000 2.558 59 L HA 0.195 4.533 4.340 -0.003 0.000 0.225 59 L C 0.167 176.756 176.870 -0.468 0.000 1.128 59 L CA 0.570 55.293 54.840 -0.196 0.000 0.868 59 L CB -0.349 41.632 42.059 -0.130 0.000 1.006 59 L HN 0.643 nan 8.230 nan 0.000 0.454 60 H N -1.847 117.180 119.070 -0.071 0.000 3.038 60 H HA 0.660 5.214 4.556 -0.003 0.000 0.289 60 H C 0.686 175.970 175.328 -0.073 0.000 1.510 60 H CA -0.201 55.809 56.048 -0.063 0.000 1.227 60 H CB 0.257 29.988 29.762 -0.051 0.000 1.880 60 H HN -0.027 nan 8.280 nan 0.000 0.594 61 G N -0.303 108.542 108.800 0.076 0.000 2.596 61 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.295 61 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.295 61 G C 1.137 176.012 174.900 -0.041 0.000 1.240 61 G CA 1.146 46.240 45.100 -0.009 0.000 0.985 61 G HN 1.176 nan 8.290 nan 0.000 0.555 62 T N -1.288 113.226 114.554 -0.067 0.000 3.148 62 T HA 0.356 4.704 4.350 -0.003 0.000 0.253 62 T C 0.966 175.625 174.700 -0.069 0.000 1.134 62 T CA 1.239 63.300 62.100 -0.065 0.000 1.051 62 T CB -0.227 68.598 68.868 -0.072 0.000 0.959 62 T HN 1.168 nan 8.240 nan 0.000 0.525 63 K N 1.650 122.003 120.400 -0.078 0.000 3.077 63 K HA -0.131 4.188 4.320 -0.003 0.000 0.264 63 K C -0.836 175.677 176.600 -0.146 0.000 1.008 63 K CA 0.610 56.826 56.287 -0.118 0.000 0.740 63 K CB -1.397 31.015 32.500 -0.148 0.000 1.273 63 K HN 0.604 nan 8.250 nan 0.000 0.477 64 D N -0.498 119.875 120.400 -0.046 0.000 2.344 64 D HA 0.104 4.742 4.640 -0.003 0.000 0.244 64 D C 0.508 176.823 176.300 0.025 0.000 1.134 64 D CA -0.017 54.009 54.000 0.044 0.000 0.930 64 D CB 0.423 41.337 40.800 0.189 0.000 1.175 64 D HN 0.068 nan 8.370 nan 0.000 0.437 65 W N 0.540 121.929 121.300 0.149 0.000 2.216 65 W HA 0.331 4.989 4.660 -0.003 0.000 0.326 65 W C 0.175 176.737 176.519 0.072 0.000 1.319 65 W CA -0.239 57.163 57.345 0.095 0.000 1.213 65 W CB 0.684 30.187 29.460 0.072 0.000 1.171 65 W HN -0.098 nan 8.180 nan 0.000 0.557 66 V N 4.259 124.288 119.914 0.191 0.000 2.733 66 V HA 0.609 4.727 4.120 -0.003 0.000 0.306 66 V C -0.821 175.243 176.094 -0.050 0.000 1.084 66 V CA -0.438 61.788 62.300 -0.123 0.000 0.905 66 V CB 2.064 33.648 31.823 -0.397 0.000 1.010 66 V HN 0.456 nan 8.190 nan 0.000 0.424 67 T N 4.185 118.676 114.554 -0.105 0.000 2.887 67 T HA 0.710 5.058 4.350 -0.003 0.000 0.288 67 T C -0.569 174.084 174.700 -0.078 0.000 1.021 67 T CA -0.142 61.943 62.100 -0.026 0.000 1.000 67 T CB 1.509 70.375 68.868 -0.003 0.000 1.034 67 T HN 0.853 nan 8.240 nan 0.000 0.467 68 T N 3.372 117.926 114.554 0.000 0.000 2.824 68 T HA 0.643 4.991 4.350 -0.003 0.000 0.282 68 T C -0.454 174.223 174.700 -0.040 0.000 0.993 68 T CA -0.617 61.440 62.100 -0.070 0.000 0.967 68 T CB 1.116 69.977 68.868 -0.012 0.000 0.960 68 T HN 0.778 nan 8.240 nan 0.000 0.441 69 V N 1.035 120.838 119.914 -0.186 0.000 2.823 69 V HA 0.755 4.874 4.120 -0.003 0.000 0.312 69 V C -1.890 174.056 176.094 -0.246 0.000 1.072 69 V CA -1.150 61.119 62.300 -0.051 0.000 0.937 69 V CB 1.621 33.429 31.823 -0.024 0.000 1.013 69 V HN 0.786 nan 8.190 nan 0.000 0.430 70 Y N 3.435 123.767 120.300 0.052 0.000 2.334 70 Y HA 0.664 5.212 4.550 -0.003 0.000 0.336 70 Y C 0.076 176.039 175.900 0.105 0.000 0.960 70 Y CA -0.648 57.489 58.100 0.062 0.000 1.164 70 Y CB 1.693 40.200 38.460 0.078 0.000 1.155 70 Y HN 0.572 nan 8.280 nan 0.000 0.478 71 L N 3.307 124.645 121.223 0.192 0.000 2.312 71 L HA 0.329 4.667 4.340 -0.003 0.000 0.281 71 L C -0.763 176.278 176.870 0.285 0.000 1.070 71 L CA -0.498 54.469 54.840 0.211 0.000 0.805 71 L CB 1.242 43.395 42.059 0.157 0.000 1.174 71 L HN 0.741 nan 8.230 nan 0.000 0.434 72 W N 4.666 126.025 121.300 0.099 0.000 2.844 72 W HA 0.459 5.117 4.660 -0.003 0.000 0.340 72 W C -1.134 175.444 176.519 0.099 0.000 1.093 72 W CA -0.307 57.106 57.345 0.113 0.000 1.212 72 W CB 1.556 31.100 29.460 0.140 0.000 1.422 72 W HN 0.551 nan 8.180 nan 0.000 0.515 73 D N 3.315 123.119 120.400 -0.994 0.000 2.615 73 D HA 0.433 5.071 4.640 -0.003 0.000 0.267 73 D C -2.483 172.846 176.300 -1.619 0.000 1.236 73 D CA -1.849 51.541 54.000 -1.016 0.000 0.839 73 D CB 1.630 42.228 40.800 -0.337 0.000 1.380 73 D HN 0.112 nan 8.370 nan 0.000 0.433 74 P HA -0.161 nan 4.420 nan 0.000 0.217 74 P C 1.195 178.279 177.300 -0.360 0.000 1.151 74 P CA 2.754 65.539 63.100 -0.525 0.000 0.849 74 P CB -0.154 31.395 31.700 -0.252 0.000 0.787 75 T N -5.127 109.234 114.554 -0.323 0.000 3.155 75 T HA -0.019 4.329 4.350 -0.003 0.000 0.264 75 T C 0.689 175.288 174.700 -0.167 0.000 1.160 75 T CA 0.233 62.225 62.100 -0.180 0.000 1.075 75 T CB -1.380 67.420 68.868 -0.112 0.000 0.921 75 T HN 0.008 nan 8.240 nan 0.000 0.533 76 C N 2.151 121.279 119.300 -0.287 0.000 2.505 76 C HA 0.561 5.019 4.460 -0.003 0.000 0.358 76 C C -0.034 174.991 174.990 0.059 0.000 1.226 76 C CA -1.262 57.673 59.018 -0.138 0.000 1.900 76 C CB 1.552 29.150 27.740 -0.237 0.000 2.306 76 C HN 0.552 nan 8.230 nan 0.000 0.512 77 D N 0.897 121.399 120.400 0.171 0.000 2.264 77 D HA 0.304 4.942 4.640 -0.003 0.000 0.250 77 D C 0.889 177.429 176.300 0.400 0.000 1.113 77 D CA -0.010 54.125 54.000 0.224 0.000 0.871 77 D CB 0.687 41.571 40.800 0.139 0.000 1.167 77 D HN 0.856 nan 8.370 nan 0.000 0.447 78 T N 0.081 114.859 114.554 0.374 0.000 3.026 78 T HA -0.141 4.207 4.350 -0.003 0.000 0.271 78 T C 1.693 176.463 174.700 0.116 0.000 1.149 78 T CA 2.112 64.359 62.100 0.244 0.000 1.088 78 T CB -0.284 68.613 68.868 0.047 0.000 0.857 78 T HN 0.523 nan 8.240 nan 0.000 0.551 79 S N 0.130 115.920 115.700 0.149 0.000 2.398 79 S HA 0.452 4.921 4.470 -0.003 0.000 0.220 79 S C 1.512 176.188 174.600 0.127 0.000 1.046 79 S CA 0.764 59.021 58.200 0.095 0.000 0.953 79 S CB -0.287 62.956 63.200 0.071 0.000 0.856 79 S HN 0.556 nan 8.310 nan 0.000 0.506 80 S N 0.443 116.248 115.700 0.175 0.000 2.554 80 S HA 0.113 4.581 4.470 -0.003 0.000 0.290 80 S C 1.106 175.836 174.600 0.216 0.000 1.309 80 S CA -0.062 58.244 58.200 0.177 0.000 1.047 80 S CB -0.048 63.263 63.200 0.185 0.000 0.828 80 S HN 0.299 nan 8.310 nan 0.000 0.509 81 I N 3.694 124.361 120.570 0.161 0.000 2.617 81 I HA 0.279 4.448 4.170 -0.003 0.000 0.256 81 I C 1.522 177.801 176.117 0.271 0.000 1.167 81 I CA 1.065 62.451 61.300 0.144 0.000 1.469 81 I CB -1.345 36.667 38.000 0.019 0.000 1.098 81 I HN 0.969 nan 8.210 nan 0.000 0.436 82 G N 0.633 109.604 108.800 0.284 0.000 2.549 82 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.404 82 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.404 82 G C -1.156 173.891 174.900 0.246 0.000 1.292 82 G CA -0.625 44.648 45.100 0.289 0.000 0.935 82 G HN 0.187 nan 8.290 nan 0.000 0.512 83 L N 0.630 121.957 121.223 0.174 0.000 2.331 83 L HA 0.612 4.950 4.340 -0.003 0.000 0.278 83 L C 0.833 177.695 176.870 -0.013 0.000 1.106 83 L CA -0.053 54.842 54.840 0.091 0.000 0.824 83 L CB 1.331 43.424 42.059 0.058 0.000 1.142 83 L HN 0.759 nan 8.230 nan 0.000 0.443 84 Q N 5.239 124.970 119.800 -0.115 0.000 2.294 84 Q HA 0.456 4.794 4.340 -0.003 0.000 0.257 84 Q C -1.383 174.354 176.000 -0.438 0.000 0.955 84 Q CA -0.177 55.334 55.803 -0.487 0.000 0.936 84 Q CB 0.612 29.108 28.738 -0.403 0.000 1.188 84 Q HN 0.723 nan 8.270 nan 0.000 0.420 85 I N 4.038 124.285 120.570 -0.538 0.000 2.466 85 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 85 I C -0.746 175.076 176.117 -0.492 0.000 1.026 85 I CA -0.886 60.176 61.300 -0.398 0.000 1.078 85 I CB 1.603 39.457 38.000 -0.243 0.000 1.249 85 I HN 0.572 nan 8.210 nan 0.000 0.429 86 H N 7.064 125.981 119.070 -0.256 0.000 2.519 86 H HA 0.482 5.036 4.556 -0.003 0.000 0.316 86 H C -0.709 174.335 175.328 -0.473 0.000 1.065 86 H CA -0.452 55.363 56.048 -0.388 0.000 1.264 86 H CB 1.651 31.220 29.762 -0.321 0.000 1.413 86 H HN 0.350 nan 8.280 nan 0.000 0.465 87 L N 4.962 125.917 121.223 -0.447 0.000 2.265 87 L HA 0.330 4.668 4.340 -0.003 0.000 0.289 87 L C -0.364 176.258 176.870 -0.414 0.000 1.033 87 L CA -0.438 54.108 54.840 -0.489 0.000 0.814 87 L CB 0.458 42.201 42.059 -0.528 0.000 1.203 87 L HN 0.328 nan 8.230 nan 0.000 0.423 88 F N 1.003 120.947 119.950 -0.011 0.000 2.470 88 F HA 0.573 5.098 4.527 -0.003 0.000 0.329 88 F C 0.506 176.451 175.800 0.241 0.000 1.072 88 F CA -0.525 57.541 58.000 0.110 0.000 0.989 88 F CB 2.126 41.161 39.000 0.058 0.000 1.193 88 F HN 0.293 nan 8.300 nan 0.000 0.481 89 S N 1.050 117.017 115.700 0.444 0.000 2.736 89 S HA 0.339 4.807 4.470 -0.003 0.000 0.285 89 S C 0.030 174.819 174.600 0.316 0.000 1.163 89 S CA -0.745 57.670 58.200 0.359 0.000 1.025 89 S CB 0.978 64.364 63.200 0.309 0.000 1.030 89 S HN 0.722 nan 8.310 nan 0.000 0.486 90 K N 2.260 122.794 120.400 0.224 0.000 2.361 90 K HA 0.065 4.383 4.320 -0.003 0.000 0.196 90 K C 0.936 177.629 176.600 0.155 0.000 1.039 90 K CA 0.354 56.740 56.287 0.165 0.000 1.001 90 K CB 0.174 32.735 32.500 0.103 0.000 0.795 90 K HN 0.710 nan 8.250 nan 0.000 0.495 91 Q N 0.555 120.442 119.800 0.144 0.000 2.375 91 Q HA 0.294 4.632 4.340 -0.003 0.000 0.316 91 Q C 0.214 176.276 176.000 0.103 0.000 0.927 91 Q CA -0.249 55.615 55.803 0.102 0.000 1.029 91 Q CB 0.452 29.224 28.738 0.057 0.000 1.202 91 Q HN 0.152 nan 8.270 nan 0.000 0.431 92 G N 2.079 110.992 108.800 0.190 0.000 2.725 92 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.220 92 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.220 92 G C -1.126 173.722 174.900 -0.087 0.000 1.357 92 G CA -0.464 44.701 45.100 0.108 0.000 0.866 92 G HN 0.588 nan 8.290 nan 0.000 0.548 93 N N 0.947 119.374 118.700 -0.456 0.000 2.555 93 N HA 0.440 5.178 4.740 -0.003 0.000 0.244 93 N C 0.109 175.488 175.510 -0.219 0.000 1.114 93 N CA 0.237 52.998 53.050 -0.482 0.000 0.963 93 N CB 0.153 38.118 38.487 -0.870 0.000 1.276 93 N HN 0.604 nan 8.380 nan 0.000 0.510 94 D N 2.821 123.169 120.400 -0.087 0.000 2.650 94 D HA 0.121 4.759 4.640 -0.003 0.000 0.265 94 D C 0.126 176.445 176.300 0.032 0.000 1.339 94 D CA -0.304 53.675 54.000 -0.036 0.000 0.816 94 D CB 0.077 40.856 40.800 -0.035 0.000 1.091 94 D HN 0.264 nan 8.370 nan 0.000 0.483 95 L N -0.014 121.220 121.223 0.019 0.000 2.466 95 L HA 0.399 4.737 4.340 -0.003 0.000 0.257 95 L C -1.944 174.873 176.870 -0.088 0.000 1.189 95 L CA -2.074 52.790 54.840 0.039 0.000 0.813 95 L CB 0.214 42.306 42.059 0.056 0.000 1.118 95 L HN -0.216 nan 8.230 nan 0.000 0.471 96 P HA -0.006 nan 4.420 nan 0.000 0.264 96 P C -0.807 176.372 177.300 -0.202 0.000 1.193 96 P CA -0.024 62.781 63.100 -0.492 0.000 0.763 96 P CB 0.449 31.698 31.700 -0.751 0.000 0.810 97 V N 6.344 126.191 119.914 -0.112 0.000 2.304 97 V HA 0.200 4.318 4.120 -0.003 0.000 0.262 97 V C 0.523 176.528 176.094 -0.149 0.000 1.061 97 V CA -0.176 62.066 62.300 -0.096 0.000 0.872 97 V CB -0.345 31.445 31.823 -0.054 0.000 1.077 97 V HN 0.417 nan 8.190 nan 0.000 0.480 98 I N 4.525 124.944 120.570 -0.250 0.000 2.342 98 I HA 0.297 4.465 4.170 -0.003 0.000 0.291 98 I C 1.206 177.072 176.117 -0.418 0.000 1.010 98 I CA -0.158 60.870 61.300 -0.453 0.000 1.308 98 I CB 1.284 38.757 38.000 -0.878 0.000 1.400 98 I HN 0.531 nan 8.210 nan 0.000 0.488 99 K N 5.939 126.176 120.400 -0.273 0.000 2.128 99 K HA 0.082 4.400 4.320 -0.003 0.000 0.202 99 K C 0.090 176.683 176.600 -0.011 0.000 1.050 99 K CA 0.769 56.998 56.287 -0.096 0.000 0.966 99 K CB 0.484 32.951 32.500 -0.055 0.000 0.759 99 K HN 0.777 nan 8.250 nan 0.000 0.454 100 Q N -0.417 119.323 119.800 -0.100 0.000 2.472 100 Q HA 0.318 4.656 4.340 -0.003 0.000 0.281 100 Q C -1.012 174.995 176.000 0.012 0.000 0.997 100 Q CA -1.056 54.790 55.803 0.071 0.000 0.828 100 Q CB 1.911 30.694 28.738 0.075 0.000 1.443 100 Q HN -0.173 nan 8.270 nan 0.000 0.390 101 V N 1.398 121.415 119.914 0.172 0.000 2.788 101 V HA 0.267 4.385 4.120 -0.003 0.000 0.307 101 V C 1.383 177.353 176.094 -0.207 0.000 1.069 101 V CA 2.178 64.506 62.300 0.047 0.000 1.173 101 V CB 0.498 32.417 31.823 0.160 0.000 0.925 101 V HN 1.145 nan 8.190 nan 0.000 0.492 102 G N 2.822 111.227 108.800 -0.658 0.000 2.278 102 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.210 102 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.210 102 G C 0.152 174.721 174.900 -0.551 0.000 1.000 102 G CA -0.045 44.347 45.100 -1.180 0.000 0.635 102 G HN 0.651 nan 8.290 nan 0.000 0.495 103 Q N 1.550 121.169 119.800 -0.301 0.000 2.332 103 Q HA 0.373 4.712 4.340 -0.003 0.000 0.263 103 Q C -2.541 173.438 176.000 -0.035 0.000 0.979 103 Q CA -1.327 54.392 55.803 -0.141 0.000 0.885 103 Q CB 0.921 29.583 28.738 -0.126 0.000 1.218 103 Q HN 0.227 nan 8.270 nan 0.000 0.405 104 P HA 0.107 nan 4.420 nan 0.000 0.276 104 P C -1.250 176.367 177.300 0.527 0.000 1.230 104 P CA -0.250 63.043 63.100 0.322 0.000 0.776 104 P CB 0.587 32.499 31.700 0.353 0.000 0.888 105 L N 4.448 125.982 121.223 0.517 0.000 2.438 105 L HA 0.544 4.882 4.340 -0.003 0.000 0.270 105 L C -1.669 175.455 176.870 0.423 0.000 0.972 105 L CA -0.675 54.428 54.840 0.438 0.000 0.831 105 L CB 1.646 43.836 42.059 0.218 0.000 1.273 105 L HN 0.215 nan 8.230 nan 0.000 0.405 106 L N 5.924 127.304 121.223 0.261 0.000 2.287 106 L HA 0.594 4.932 4.340 -0.003 0.000 0.287 106 L C -1.488 175.495 176.870 0.189 0.000 1.022 106 L CA -0.486 54.328 54.840 -0.042 0.000 0.814 106 L CB 1.045 42.895 42.059 -0.348 0.000 1.217 106 L HN 0.660 nan 8.230 nan 0.000 0.420 107 L N 5.288 126.655 121.223 0.240 0.000 2.313 107 L HA 0.446 4.784 4.340 -0.003 0.000 0.283 107 L C -0.514 176.514 176.870 0.263 0.000 1.013 107 L CA -0.589 54.412 54.840 0.269 0.000 0.816 107 L CB 1.513 43.674 42.059 0.171 0.000 1.236 107 L HN 0.603 nan 8.230 nan 0.000 0.419 108 H N 6.039 125.211 119.070 0.170 0.000 2.541 108 H HA 0.220 4.773 4.556 -0.003 0.000 0.316 108 H C -0.933 174.462 175.328 0.112 0.000 1.043 108 H CA -0.325 55.763 56.048 0.066 0.000 1.232 108 H CB 1.061 30.841 29.762 0.030 0.000 1.406 108 H HN 0.611 nan 8.280 nan 0.000 0.469 109 Q N 4.289 123.945 119.800 -0.241 0.000 2.323 109 Q HA -0.125 4.213 4.340 -0.003 0.000 0.301 109 Q C -1.241 174.726 176.000 -0.055 0.000 1.319 109 Q CA 0.326 55.998 55.803 -0.218 0.000 0.688 109 Q CB -1.241 27.321 28.738 -0.293 0.000 1.005 109 Q HN 0.571 nan 8.270 nan 0.000 0.342 110 I N 1.422 121.962 120.570 -0.050 0.000 2.406 110 I HA 0.310 4.478 4.170 -0.003 0.000 0.290 110 I C 0.857 176.957 176.117 -0.028 0.000 0.999 110 I CA -0.280 60.996 61.300 -0.041 0.000 1.124 110 I CB 1.942 39.919 38.000 -0.037 0.000 1.289 110 I HN 0.044 nan 8.210 nan 0.000 0.441 111 T N 6.635 121.180 114.554 -0.017 0.000 2.832 111 T HA 0.397 4.745 4.350 -0.003 0.000 0.296 111 T C 0.010 174.712 174.700 0.003 0.000 0.968 111 T CA -0.313 61.783 62.100 -0.006 0.000 1.107 111 T CB 0.763 69.632 68.868 0.002 0.000 0.916 111 T HN 0.117 nan 8.240 nan 0.000 0.517 112 L N 4.927 126.154 121.223 0.007 0.000 2.289 112 L HA 0.687 5.025 4.340 -0.003 0.000 0.285 112 L C 0.278 177.163 176.870 0.026 0.000 1.049 112 L CA -0.039 54.811 54.840 0.017 0.000 0.804 112 L CB 0.854 42.924 42.059 0.018 0.000 1.195 112 L HN 0.793 nan 8.230 nan 0.000 0.428 113 R N 0.835 121.358 120.500 0.040 0.000 2.733 113 R HA 0.713 5.052 4.340 -0.003 0.000 0.272 113 R C -1.352 174.993 176.300 0.076 0.000 1.029 113 R CA -0.706 55.425 56.100 0.051 0.000 0.888 113 R CB 0.788 31.117 30.300 0.049 0.000 1.251 113 R HN 0.311 nan 8.270 nan 0.000 0.464 114 S N 0.376 116.126 115.700 0.083 0.000 2.541 114 S HA 0.476 4.944 4.470 -0.003 0.000 0.283 114 S C -1.507 173.202 174.600 0.181 0.000 1.196 114 S CA -0.532 57.731 58.200 0.104 0.000 1.062 114 S CB 0.597 63.835 63.200 0.063 0.000 1.009 114 S HN 0.518 nan 8.310 nan 0.000 0.502 115 Y N 2.012 122.334 120.300 0.037 0.000 2.315 115 Y HA 0.393 4.942 4.550 -0.003 0.000 0.324 115 Y C 0.041 175.966 175.900 0.041 0.000 1.062 115 Y CA -0.740 57.385 58.100 0.042 0.000 1.159 115 Y CB 0.643 39.140 38.460 0.062 0.000 1.145 115 Y HN 0.803 nan 8.280 nan 0.000 0.442 116 R N 4.192 124.403 120.500 -0.482 0.000 3.333 116 R HA -0.237 4.101 4.340 -0.003 0.000 0.256 116 R C -0.693 175.501 176.300 -0.177 0.000 1.010 116 R CA 1.252 57.102 56.100 -0.417 0.000 0.680 116 R CB -1.277 28.631 30.300 -0.654 0.000 1.102 116 R HN 0.889 nan 8.270 nan 0.000 0.440 117 D N -0.938 119.409 120.400 -0.088 0.000 3.003 117 D HA -0.218 4.420 4.640 -0.003 0.000 0.223 117 D C -0.406 175.889 176.300 -0.008 0.000 1.204 117 D CA 2.304 56.286 54.000 -0.030 0.000 0.828 117 D CB -0.291 40.491 40.800 -0.029 0.000 0.918 117 D HN 0.801 nan 8.370 nan 0.000 0.401 118 R N 0.359 120.873 120.500 0.023 0.000 2.725 118 R HA 0.605 4.943 4.340 -0.003 0.000 0.254 118 R C -0.164 176.185 176.300 0.082 0.000 1.076 118 R CA -0.119 56.013 56.100 0.054 0.000 0.940 118 R CB 0.313 30.653 30.300 0.066 0.000 1.260 118 R HN 0.160 nan 8.270 nan 0.000 0.466 119 T N 1.984 116.582 114.554 0.074 0.000 2.913 119 T HA 0.527 4.875 4.350 -0.003 0.000 0.297 119 T C -0.151 174.594 174.700 0.076 0.000 1.029 119 T CA 0.041 62.183 62.100 0.071 0.000 1.104 119 T CB 0.929 69.829 68.868 0.054 0.000 0.964 119 T HN 0.617 nan 8.240 nan 0.000 0.532 120 Q N 0.765 120.606 119.800 0.069 0.000 2.345 120 Q HA 0.577 4.916 4.340 -0.003 0.000 0.275 120 Q C -0.945 175.060 176.000 0.010 0.000 1.063 120 Q CA -0.897 54.929 55.803 0.038 0.000 0.819 120 Q CB 1.811 30.606 28.738 0.095 0.000 1.356 120 Q HN 0.822 nan 8.270 nan 0.000 0.418 121 G N 2.467 111.237 108.800 -0.050 0.000 2.343 121 G HA2 0.570 4.528 3.960 -0.003 0.000 0.319 121 G HA3 0.570 4.528 3.960 -0.003 0.000 0.319 121 G C -1.465 173.420 174.900 -0.025 0.000 1.126 121 G CA -0.275 44.797 45.100 -0.047 0.000 0.889 121 G HN 0.360 nan 8.290 nan 0.000 0.457 122 L N 2.181 123.416 121.223 0.020 0.000 2.376 122 L HA 0.430 4.768 4.340 -0.003 0.000 0.275 122 L C 0.794 177.682 176.870 0.031 0.000 0.987 122 L CA -0.812 54.083 54.840 0.092 0.000 0.828 122 L CB 1.785 43.909 42.059 0.109 0.000 1.249 122 L HN 0.658 nan 8.230 nan 0.000 0.409 123 S N 3.069 118.772 115.700 0.005 0.000 2.576 123 S HA 0.439 4.908 4.470 -0.003 0.000 0.276 123 S C 0.202 174.838 174.600 0.061 0.000 1.339 123 S CA -0.681 57.460 58.200 -0.099 0.000 1.039 123 S CB 0.748 63.669 63.200 -0.465 0.000 0.902 123 S HN 0.371 nan 8.310 nan 0.000 0.516 124 K N 1.437 121.890 120.400 0.088 0.000 2.126 124 K HA 0.188 4.506 4.320 -0.003 0.000 0.257 124 K C 0.775 177.493 176.600 0.196 0.000 1.007 124 K CA -0.577 55.771 56.287 0.101 0.000 0.928 124 K CB 0.503 33.033 32.500 0.051 0.000 1.013 124 K HN 0.652 nan 8.250 nan 0.000 0.473 125 D N 1.422 121.904 120.400 0.136 0.000 2.158 125 D HA -0.167 4.471 4.640 -0.003 0.000 0.197 125 D C 0.754 177.146 176.300 0.154 0.000 0.995 125 D CA 1.617 55.708 54.000 0.152 0.000 0.846 125 D CB 0.299 41.147 40.800 0.081 0.000 0.941 125 D HN 0.398 nan 8.370 nan 0.000 0.456 126 Q N 0.279 120.142 119.800 0.105 0.000 2.217 126 Q HA 0.155 4.493 4.340 -0.003 0.000 0.226 126 Q C 0.059 176.094 176.000 0.058 0.000 0.875 126 Q CA -0.409 55.423 55.803 0.049 0.000 0.974 126 Q CB -1.166 27.583 28.738 0.018 0.000 1.079 126 Q HN 0.316 nan 8.270 nan 0.000 0.463 127 F N 0.254 120.219 119.950 0.025 0.000 2.553 127 F HA 0.408 4.934 4.527 -0.002 0.000 0.356 127 F C 0.108 175.975 175.800 0.111 0.000 1.142 127 F CA -0.612 57.410 58.000 0.037 0.000 1.322 127 F CB 0.752 39.781 39.000 0.049 0.000 1.126 127 F HN -0.144 nan 8.300 nan 0.000 0.599 128 R N 3.304 123.867 120.500 0.104 0.000 2.912 128 R HA 0.544 4.882 4.340 -0.003 0.000 0.262 128 R C -1.453 175.014 176.300 0.278 0.000 1.057 128 R CA -0.882 55.212 56.100 -0.011 0.000 0.981 128 R CB 2.037 32.358 30.300 0.036 0.000 1.201 128 R HN 0.960 nan 8.270 nan 0.000 0.484 129 Y N -2.863 117.441 120.300 0.007 0.000 2.725 129 Y HA 0.790 5.339 4.550 -0.002 0.000 0.333 129 Y C -2.009 173.843 175.900 -0.080 0.000 1.242 129 Y CA -1.310 56.823 58.100 0.055 0.000 1.059 129 Y CB 1.317 39.877 38.460 0.167 0.000 1.306 129 Y HN 0.720 nan 8.280 nan 0.000 0.454 130 A N 1.903 124.709 122.820 -0.023 0.000 2.488 130 A HA 0.738 5.057 4.320 -0.003 0.000 0.298 130 A C -2.284 175.145 177.584 -0.259 0.000 1.044 130 A CA -0.689 51.123 52.037 -0.375 0.000 0.693 130 A CB 1.582 20.277 19.000 -0.508 0.000 1.272 130 A HN 0.880 nan 8.150 nan 0.000 0.402 131 L N 2.230 123.197 121.223 -0.427 0.000 2.381 131 L HA 0.669 5.007 4.340 -0.003 0.000 0.268 131 L C -1.191 175.438 176.870 -0.402 0.000 0.997 131 L CA -0.665 54.074 54.840 -0.170 0.000 0.818 131 L CB 1.742 43.806 42.059 0.007 0.000 1.310 131 L HN 0.785 nan 8.230 nan 0.000 0.416 132 W N 2.307 123.621 121.300 0.024 0.000 2.864 132 W HA 0.391 5.049 4.660 -0.003 0.000 0.343 132 W C -2.425 173.926 176.519 -0.279 0.000 1.109 132 W CA -1.712 55.588 57.345 -0.075 0.000 1.192 132 W CB 1.835 31.326 29.460 0.051 0.000 1.426 132 W HN 0.214 nan 8.180 nan 0.000 0.529 133 P HA -0.064 nan 4.420 nan 0.000 0.269 133 P C -0.201 176.765 177.300 -0.557 0.000 1.215 133 P CA 0.218 63.087 63.100 -0.385 0.000 0.780 133 P CB 0.631 32.101 31.700 -0.384 0.000 0.898 134 D N 1.956 122.192 120.400 -0.274 0.000 2.498 134 D HA 0.046 4.685 4.640 -0.003 0.000 0.229 134 D C 0.653 176.910 176.300 -0.073 0.000 1.188 134 D CA 0.058 53.972 54.000 -0.143 0.000 1.028 134 D CB -0.901 39.876 40.800 -0.037 0.000 1.087 134 D HN 0.182 nan 8.370 nan 0.000 0.510 135 F N 1.372 121.377 119.950 0.092 0.000 2.085 135 F HA -0.286 4.239 4.527 -0.003 0.000 0.299 135 F C 2.525 178.369 175.800 0.074 0.000 1.096 135 F CA 1.354 59.400 58.000 0.077 0.000 1.227 135 F CB -0.669 38.367 39.000 0.059 0.000 0.983 135 F HN 0.373 nan 8.300 nan 0.000 0.482 136 S N -1.014 114.854 115.700 0.280 0.000 2.954 136 S HA 0.092 4.560 4.470 -0.003 0.000 0.234 136 S C 0.367 175.051 174.600 0.140 0.000 0.978 136 S CA -0.094 58.219 58.200 0.189 0.000 1.045 136 S CB -0.505 62.809 63.200 0.190 0.000 0.807 136 S HN 0.188 nan 8.310 nan 0.000 0.508 137 S N 0.658 116.432 115.700 0.122 0.000 2.578 137 S HA 0.429 4.897 4.470 -0.003 0.000 0.301 137 S C 0.709 175.350 174.600 0.068 0.000 1.091 137 S CA -0.889 57.363 58.200 0.087 0.000 1.032 137 S CB 0.785 64.027 63.200 0.070 0.000 1.064 137 S HN 0.379 nan 8.310 nan 0.000 0.508 138 N N 1.659 120.390 118.700 0.052 0.000 2.521 138 N HA 0.075 4.814 4.740 -0.003 0.000 0.188 138 N C -0.328 175.205 175.510 0.038 0.000 1.146 138 N CA 0.283 53.358 53.050 0.042 0.000 0.893 138 N CB 0.073 38.579 38.487 0.032 0.000 0.975 138 N HN 0.312 nan 8.380 nan 0.000 0.451 139 S N -0.209 115.514 115.700 0.039 0.000 2.549 139 S HA 0.306 4.774 4.470 -0.003 0.000 0.297 139 S C 0.998 175.616 174.600 0.030 0.000 1.115 139 S CA -0.696 57.522 58.200 0.030 0.000 1.059 139 S CB 2.918 66.132 63.200 0.024 0.000 1.046 139 S HN 0.083 nan 8.310 nan 0.000 0.506 140 K N 0.526 120.941 120.400 0.026 0.000 2.402 140 K HA 0.071 4.390 4.320 -0.003 0.000 0.203 140 K C -0.196 176.411 176.600 0.011 0.000 1.077 140 K CA 0.241 56.545 56.287 0.029 0.000 1.051 140 K CB 0.278 32.802 32.500 0.039 0.000 0.907 140 K HN 0.648 nan 8.250 nan 0.000 0.554 141 D N 0.136 120.538 120.400 0.004 0.000 2.463 141 D HA -0.057 4.581 4.640 -0.003 0.000 0.224 141 D C 1.076 177.364 176.300 -0.019 0.000 1.174 141 D CA 0.116 54.112 54.000 -0.006 0.000 0.829 141 D CB 0.258 41.057 40.800 -0.001 0.000 0.993 141 D HN 0.100 nan 8.370 nan 0.000 0.497 142 T N -1.696 112.841 114.554 -0.028 0.000 2.849 142 T HA -0.170 4.178 4.350 -0.003 0.000 0.270 142 T C 0.807 175.470 174.700 -0.062 0.000 1.066 142 T CA 0.265 62.340 62.100 -0.041 0.000 1.130 142 T CB -0.228 68.608 68.868 -0.054 0.000 0.864 142 T HN 0.188 nan 8.240 nan 0.000 0.481 143 L N 3.205 124.387 121.223 -0.068 0.000 2.262 143 L HA 0.496 4.834 4.340 -0.003 0.000 0.288 143 L C 0.052 176.888 176.870 -0.056 0.000 1.035 143 L CA -1.573 53.222 54.840 -0.075 0.000 0.820 143 L CB 0.166 42.171 42.059 -0.090 0.000 1.204 143 L HN 0.515 nan 8.230 nan 0.000 0.424 144 C N 4.073 123.341 119.300 -0.053 0.000 2.382 144 C HA 0.699 5.157 4.460 -0.003 0.000 0.363 144 C C -1.961 173.002 174.990 -0.045 0.000 1.213 144 C CA -1.829 57.164 59.018 -0.042 0.000 2.363 144 C CB 0.403 28.122 27.740 -0.035 0.000 2.397 144 C HN 0.779 nan 8.230 nan 0.000 0.573 145 P HA 0.052 nan 4.420 nan 0.000 0.263 145 P C -0.779 176.497 177.300 -0.041 0.000 1.175 145 P CA 0.896 63.970 63.100 -0.044 0.000 0.761 145 P CB 0.432 32.109 31.700 -0.039 0.000 0.794 146 Q N 2.689 122.462 119.800 -0.046 0.000 2.266 146 Q HA 0.464 4.802 4.340 -0.003 0.000 0.261 146 Q C -2.142 173.838 176.000 -0.033 0.000 0.985 146 Q CA -2.014 53.778 55.803 -0.018 0.000 0.873 146 Q CB 0.383 29.115 28.738 -0.010 0.000 1.306 146 Q HN 0.371 nan 8.270 nan 0.000 0.447 147 P HA 0.106 nan 4.420 nan 0.000 0.268 147 P C 0.609 177.868 177.300 -0.068 0.000 1.205 147 P CA -0.071 63.010 63.100 -0.032 0.000 0.771 147 P CB 0.627 32.320 31.700 -0.012 0.000 0.858 148 M N 3.227 122.777 119.600 -0.083 0.000 2.193 148 M HA 0.023 4.501 4.480 -0.003 0.000 0.265 148 M C -0.744 175.479 176.300 -0.128 0.000 1.071 148 M CA 1.379 56.612 55.300 -0.112 0.000 1.140 148 M CB -2.749 29.799 32.600 -0.088 0.000 1.369 148 M HN 0.220 nan 8.290 nan 0.000 0.423 149 P HA -0.212 nan 4.420 nan 0.000 0.221 149 P C 0.934 178.145 177.300 -0.148 0.000 1.160 149 P CA 1.805 64.843 63.100 -0.104 0.000 0.933 149 P CB -0.153 31.499 31.700 -0.080 0.000 0.793 150 R N -1.724 118.665 120.500 -0.185 0.000 2.393 150 R HA 0.241 4.579 4.340 -0.003 0.000 0.244 150 R C 0.423 176.470 176.300 -0.422 0.000 0.920 150 R CA -0.324 55.613 56.100 -0.273 0.000 1.076 150 R CB -0.128 29.980 30.300 -0.321 0.000 1.119 150 R HN 0.236 nan 8.270 nan 0.000 0.524 151 L N 1.851 122.816 121.223 -0.431 0.000 2.410 151 L HA 0.200 4.538 4.340 -0.003 0.000 0.273 151 L C 0.112 176.762 176.870 -0.367 0.000 1.152 151 L CA 0.296 54.810 54.840 -0.544 0.000 0.855 151 L CB 0.798 42.614 42.059 -0.405 0.000 1.129 151 L HN 0.035 nan 8.230 nan 0.000 0.463 152 M N 3.606 122.978 119.600 -0.380 0.000 2.318 152 M HA 0.289 4.767 4.480 -0.003 0.000 0.347 152 M C 0.252 176.432 176.300 -0.199 0.000 1.175 152 M CA -0.377 54.781 55.300 -0.238 0.000 1.075 152 M CB 1.379 33.861 32.600 -0.196 0.000 1.614 152 M HN 0.530 nan 8.290 nan 0.000 0.456 153 K N 1.612 121.934 120.400 -0.129 0.000 2.258 153 K HA 0.547 4.865 4.320 -0.003 0.000 0.284 153 K C -0.194 176.388 176.600 -0.030 0.000 1.051 153 K CA -0.640 55.597 56.287 -0.083 0.000 0.923 153 K CB 0.085 32.549 32.500 -0.060 0.000 1.046 153 K HN 0.778 nan 8.250 nan 0.000 0.474 154 T N -0.882 113.683 114.554 0.018 0.000 2.912 154 T HA 0.777 5.125 4.350 -0.003 0.000 0.288 154 T C 0.709 175.501 174.700 0.153 0.000 1.030 154 T CA -0.114 62.064 62.100 0.130 0.000 1.020 154 T CB 1.893 70.938 68.868 0.295 0.000 1.056 154 T HN 0.756 nan 8.240 nan 0.000 0.480 155 G N -0.256 108.644 108.800 0.166 0.000 2.736 155 G HA2 0.314 4.273 3.960 -0.003 0.000 0.229 155 G HA3 0.314 4.273 3.960 -0.003 0.000 0.229 155 G C 0.240 175.238 174.900 0.165 0.000 1.380 155 G CA -0.391 44.791 45.100 0.137 0.000 1.040 155 G HN 0.777 nan 8.290 nan 0.000 0.568 156 D N -0.661 119.809 120.400 0.116 0.000 2.323 156 D HA -0.015 4.623 4.640 -0.003 0.000 0.209 156 D C 2.601 178.953 176.300 0.086 0.000 0.973 156 D CA 1.108 55.167 54.000 0.099 0.000 0.874 156 D CB 0.102 40.940 40.800 0.064 0.000 0.930 156 D HN 0.428 nan 8.370 nan 0.000 0.521 157 K N 1.715 122.172 120.400 0.095 0.000 2.002 157 K HA -0.162 4.156 4.320 -0.003 0.000 0.209 157 K C 1.845 178.512 176.600 0.111 0.000 1.048 157 K CA 1.705 58.043 56.287 0.086 0.000 0.930 157 K CB -1.012 31.538 32.500 0.084 0.000 0.714 157 K HN 0.345 nan 8.250 nan 0.000 0.438 158 E N 0.518 120.827 120.200 0.182 0.000 2.274 158 E HA -0.169 4.179 4.350 -0.003 0.000 0.194 158 E C 1.892 178.529 176.600 0.063 0.000 0.996 158 E CA 1.419 57.979 56.400 0.267 0.000 0.840 158 E CB -0.150 29.822 29.700 0.454 0.000 0.772 158 E HN 0.670 nan 8.360 nan 0.000 0.491 159 E N 1.320 121.572 120.200 0.087 0.000 2.072 159 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 159 E C 2.156 178.659 176.600 -0.163 0.000 0.985 159 E CA 1.253 57.638 56.400 -0.025 0.000 0.801 159 E CB 0.013 29.797 29.700 0.139 0.000 0.750 159 E HN 0.110 nan 8.360 nan 0.000 0.452 160 Q N -0.636 119.116 119.800 -0.079 0.000 2.046 160 Q HA -0.130 4.208 4.340 -0.003 0.000 0.200 160 Q C 2.135 178.039 176.000 -0.159 0.000 0.975 160 Q CA 1.167 56.903 55.803 -0.112 0.000 0.836 160 Q CB -0.533 28.182 28.738 -0.039 0.000 0.896 160 Q HN 0.368 nan 8.270 nan 0.000 0.428 161 F N 1.271 121.040 119.950 -0.301 0.000 2.171 161 F HA -0.160 4.365 4.527 -0.003 0.000 0.300 161 F C 2.173 177.616 175.800 -0.595 0.000 1.090 161 F CA 1.191 58.923 58.000 -0.447 0.000 1.293 161 F CB -0.253 38.428 39.000 -0.531 0.000 1.013 161 F HN 0.050 nan 8.300 nan 0.000 0.486 162 A N 0.222 122.716 122.820 -0.543 0.000 1.898 162 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 162 A C 2.277 179.677 177.584 -0.307 0.000 1.181 162 A CA 1.651 53.352 52.037 -0.560 0.000 0.620 162 A CB -1.064 17.353 19.000 -0.972 0.000 0.819 162 A HN 0.442 nan 8.150 nan 0.000 0.442 163 L N -1.065 119.916 121.223 -0.403 0.000 1.994 163 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 163 L C 2.508 179.202 176.870 -0.293 0.000 1.071 163 L CA 0.997 55.549 54.840 -0.480 0.000 0.745 163 L CB -0.717 41.017 42.059 -0.540 0.000 0.892 163 L HN 0.287 nan 8.230 nan 0.000 0.431 164 L N -0.393 120.635 121.223 -0.325 0.000 1.963 164 L HA -0.287 4.051 4.340 -0.003 0.000 0.220 164 L C 2.468 179.182 176.870 -0.259 0.000 1.076 164 L CA 1.852 56.515 54.840 -0.295 0.000 0.772 164 L CB -0.930 40.899 42.059 -0.383 0.000 0.892 164 L HN 0.128 nan 8.230 nan 0.000 0.435 165 L N -0.550 120.423 121.223 -0.417 0.000 1.997 165 L HA -0.339 3.999 4.340 -0.003 0.000 0.216 165 L C 2.512 179.418 176.870 0.060 0.000 1.074 165 L CA 2.010 56.702 54.840 -0.246 0.000 0.763 165 L CB -0.705 41.112 42.059 -0.403 0.000 0.890 165 L HN 0.555 nan 8.230 nan 0.000 0.434 166 N N 0.350 119.089 118.700 0.066 0.000 2.166 166 N HA -0.246 4.492 4.740 -0.003 0.000 0.186 166 N C 1.875 177.532 175.510 0.244 0.000 1.019 166 N CA 1.538 54.730 53.050 0.237 0.000 0.856 166 N CB 0.065 38.759 38.487 0.345 0.000 0.993 166 N HN 0.350 nan 8.380 nan 0.000 0.426 167 K N 0.789 121.246 120.400 0.096 0.000 2.001 167 K HA -0.043 4.276 4.320 -0.003 0.000 0.208 167 K C 2.257 178.892 176.600 0.057 0.000 1.048 167 K CA 1.021 57.337 56.287 0.049 0.000 0.932 167 K CB -0.110 32.370 32.500 -0.034 0.000 0.715 167 K HN 0.139 nan 8.250 nan 0.000 0.437 168 I N -0.099 120.512 120.570 0.069 0.000 2.335 168 I HA -0.257 3.911 4.170 -0.003 0.000 0.251 168 I C 2.198 178.409 176.117 0.157 0.000 1.129 168 I CA 1.152 62.514 61.300 0.105 0.000 1.402 168 I CB -0.321 37.754 38.000 0.125 0.000 1.069 168 I HN 0.453 nan 8.210 nan 0.000 0.424 169 W N 2.340 123.654 121.300 0.024 0.000 2.409 169 W HA -0.223 4.436 4.660 -0.002 0.000 0.299 169 W C 2.103 178.498 176.519 -0.207 0.000 1.203 169 W CA 1.831 59.038 57.345 -0.230 0.000 1.298 169 W CB -0.275 29.048 29.460 -0.229 0.000 1.127 169 W HN 0.154 nan 8.180 nan 0.000 0.528 170 D N -0.039 120.269 120.400 -0.154 0.000 2.117 170 D HA -0.230 4.408 4.640 -0.003 0.000 0.197 170 D C 1.860 177.966 176.300 -0.324 0.000 0.987 170 D CA 2.101 55.909 54.000 -0.320 0.000 0.829 170 D CB -0.166 40.619 40.800 -0.026 0.000 0.961 170 D HN 0.375 nan 8.370 nan 0.000 0.460 171 E N -0.072 120.013 120.200 -0.192 0.000 2.031 171 E HA -0.178 4.171 4.350 -0.003 0.000 0.193 171 E C 2.059 178.539 176.600 -0.201 0.000 0.994 171 E CA 0.745 57.054 56.400 -0.152 0.000 0.800 171 E CB -0.234 29.419 29.700 -0.079 0.000 0.752 171 E HN 0.453 nan 8.360 nan 0.000 0.447 172 Q N 0.139 119.806 119.800 -0.222 0.000 2.591 172 Q HA -0.066 4.272 4.340 -0.003 0.000 0.219 172 Q C 0.750 176.541 176.000 -0.348 0.000 0.981 172 Q CA 1.219 56.890 55.803 -0.220 0.000 0.945 172 Q CB 0.037 28.698 28.738 -0.129 0.000 0.985 172 Q HN 0.304 nan 8.270 nan 0.000 0.542 173 T N -6.499 107.779 114.554 -0.461 0.000 3.488 173 T HA 0.197 4.545 4.350 -0.003 0.000 0.312 173 T C 0.138 174.617 174.700 -0.368 0.000 0.931 173 T CA 0.152 61.961 62.100 -0.486 0.000 0.982 173 T CB -0.604 67.772 68.868 -0.821 0.000 1.198 173 T HN 0.213 nan 8.240 nan 0.000 0.545 174 N N 0.000 118.535 118.700 -0.274 0.000 1.763 174 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 174 N CA 0.000 52.936 53.050 -0.190 0.000 0.885 174 N CB 0.000 38.395 38.487 -0.154 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667