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 1roc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GASIVSLLGI KVLNNPAKFT DPYEFEITFE CLESLKHDLE WKLTYVGSSR DATA SEQUENCE SLDHDQELDS ILVGPVPVGV NKFVFSADPP SAELIPASEL VSVTVILLSC DATA SEQUENCE SYDGREFVRV GYYVNNEYDE EELRENPPAK VQVDHIVRNI LAEKPRVTRF DATA SEQUENCE NIVWD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.905 174.900 0.009 0.000 0.946 0 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1 A N -0.055 122.754 122.820 -0.018 0.000 2.492 1 A HA 0.574 4.895 4.320 0.000 0.000 0.236 1 A C 1.201 178.760 177.584 -0.042 0.000 1.078 1 A CA 1.037 53.064 52.037 -0.016 0.000 0.773 1 A CB 0.041 19.021 19.000 -0.032 0.000 1.023 1 A HN 2.000 nan 8.150 nan 0.000 0.504 2 S N 0.167 115.872 115.700 0.009 0.000 2.563 2 S HA 0.069 4.539 4.470 0.000 0.000 0.294 2 S C 1.397 175.785 174.600 -0.354 0.000 1.279 2 S CA -0.595 57.608 58.200 0.003 0.000 1.069 2 S CB -0.256 63.028 63.200 0.140 0.000 0.828 2 S HN 0.426 nan 8.310 nan 0.000 0.497 3 I N 5.152 125.117 120.570 -1.010 0.000 2.394 3 I HA -0.011 4.159 4.170 0.000 0.000 0.251 3 I C 0.812 176.484 176.117 -0.742 0.000 1.136 3 I CA 0.890 61.541 61.300 -1.082 0.000 1.425 3 I CB -1.041 35.947 38.000 -1.687 0.000 1.079 3 I HN 0.339 nan 8.210 nan 0.000 0.425 4 V N 0.853 120.314 119.914 -0.755 0.000 2.513 4 V HA 0.390 4.510 4.120 0.000 0.000 0.299 4 V C -0.052 176.084 176.094 0.071 0.000 1.035 4 V CA -0.449 61.722 62.300 -0.214 0.000 0.889 4 V CB 1.859 33.586 31.823 -0.161 0.000 0.988 4 V HN 0.124 nan 8.190 nan 0.000 0.440 5 S N 4.168 119.983 115.700 0.192 0.000 2.500 5 S HA 0.635 5.105 4.470 0.000 0.000 0.301 5 S C -0.738 174.061 174.600 0.332 0.000 1.092 5 S CA -0.501 57.833 58.200 0.223 0.000 1.030 5 S CB 1.769 65.048 63.200 0.132 0.000 1.031 5 S HN 0.615 nan 8.310 nan 0.000 0.483 6 L N 4.020 125.427 121.223 0.306 0.000 2.313 6 L HA 0.415 4.755 4.340 0.000 0.000 0.282 6 L C 0.146 177.146 176.870 0.216 0.000 1.092 6 L CA 0.357 55.389 54.840 0.321 0.000 0.831 6 L CB -0.071 42.146 42.059 0.264 0.000 1.159 6 L HN 0.798 nan 8.230 nan 0.000 0.442 7 L N 4.354 125.706 121.223 0.214 0.000 2.388 7 L HA 0.486 4.826 4.340 0.000 0.000 0.209 7 L C 0.930 177.864 176.870 0.107 0.000 1.061 7 L CA 0.350 55.270 54.840 0.133 0.000 0.834 7 L CB -0.033 42.092 42.059 0.109 0.000 1.029 7 L HN 0.768 nan 8.230 nan 0.000 0.473 8 G N 0.165 109.036 108.800 0.120 0.000 2.733 8 G HA2 0.608 4.568 3.960 0.000 0.000 0.297 8 G HA3 0.608 4.568 3.960 0.000 0.000 0.297 8 G C -1.961 172.992 174.900 0.089 0.000 1.422 8 G CA -0.222 44.930 45.100 0.088 0.000 0.942 8 G HN -0.083 nan 8.290 nan 0.000 0.510 9 I N 0.402 121.027 120.570 0.091 0.000 2.644 9 I HA 0.652 4.822 4.170 0.000 0.000 0.291 9 I C -1.278 174.914 176.117 0.125 0.000 1.180 9 I CA -0.918 60.447 61.300 0.108 0.000 1.040 9 I CB 2.106 40.194 38.000 0.147 0.000 1.255 9 I HN 0.427 nan 8.210 nan 0.000 0.422 10 K N 6.735 127.197 120.400 0.105 0.000 2.463 10 K HA 0.553 4.873 4.320 0.000 0.000 0.255 10 K C -1.575 175.056 176.600 0.050 0.000 0.942 10 K CA -0.647 55.681 56.287 0.068 0.000 0.814 10 K CB 1.973 34.485 32.500 0.020 0.000 1.122 10 K HN 0.445 nan 8.250 nan 0.000 0.425 11 V N 6.399 126.310 119.914 -0.006 0.000 2.405 11 V HA 0.162 4.282 4.120 0.000 0.000 0.264 11 V C 0.266 176.241 176.094 -0.198 0.000 1.048 11 V CA -0.389 61.795 62.300 -0.194 0.000 0.966 11 V CB 0.196 31.852 31.823 -0.278 0.000 1.015 11 V HN 0.658 nan 8.190 nan 0.000 0.477 12 L N 4.562 125.633 121.223 -0.253 0.000 2.421 12 L HA 0.495 4.835 4.340 0.000 0.000 0.263 12 L C 0.871 177.627 176.870 -0.190 0.000 1.122 12 L CA -0.778 53.956 54.840 -0.177 0.000 0.804 12 L CB 0.306 42.278 42.059 -0.146 0.000 1.150 12 L HN 0.634 nan 8.230 nan 0.000 0.457 13 N N 1.962 120.582 118.700 -0.133 0.000 2.669 13 N HA -0.243 4.497 4.740 0.000 0.000 0.266 13 N C -0.970 174.457 175.510 -0.139 0.000 1.024 13 N CA 0.674 53.650 53.050 -0.123 0.000 0.766 13 N CB -1.137 37.275 38.487 -0.124 0.000 0.898 13 N HN 0.713 nan 8.380 nan 0.000 0.548 14 N N 0.769 119.399 118.700 -0.117 0.000 2.310 14 N HA 0.475 5.215 4.740 0.000 0.000 0.292 14 N C -2.392 173.079 175.510 -0.066 0.000 1.049 14 N CA -1.175 51.810 53.050 -0.108 0.000 0.849 14 N CB 1.622 40.029 38.487 -0.132 0.000 1.532 14 N HN -0.038 nan 8.380 nan 0.000 0.479 15 P HA 0.639 nan 4.420 nan 0.000 0.277 15 P C -1.321 175.942 177.300 -0.062 0.000 1.276 15 P CA -0.559 62.511 63.100 -0.050 0.000 0.788 15 P CB 0.956 32.644 31.700 -0.020 0.000 1.114 16 A N -0.571 122.210 122.820 -0.065 0.000 2.586 16 A HA 0.523 4.843 4.320 0.000 0.000 0.290 16 A C -1.089 176.459 177.584 -0.061 0.000 1.086 16 A CA -0.832 51.153 52.037 -0.087 0.000 0.665 16 A CB 0.663 19.572 19.000 -0.151 0.000 1.279 16 A HN 0.386 nan 8.150 nan 0.000 0.423 17 K N -0.109 120.257 120.400 -0.058 0.000 2.295 17 K HA 0.344 4.664 4.320 0.000 0.000 0.270 17 K C 0.609 177.197 176.600 -0.020 0.000 1.011 17 K CA -0.020 56.261 56.287 -0.010 0.000 0.953 17 K CB 0.169 32.663 32.500 -0.011 0.000 0.956 17 K HN 0.600 nan 8.250 nan 0.000 0.477 18 F N 1.661 121.565 119.950 -0.077 0.000 2.154 18 F HA -0.281 4.247 4.527 0.000 0.000 0.301 18 F C 1.833 177.562 175.800 -0.118 0.000 1.087 18 F CA 2.168 60.120 58.000 -0.080 0.000 1.274 18 F CB -0.059 38.923 39.000 -0.030 0.000 1.009 18 F HN 0.676 nan 8.300 nan 0.000 0.485 19 T N -2.795 111.818 114.554 0.098 0.000 3.113 19 T HA 0.024 4.374 4.350 0.000 0.000 0.256 19 T C 0.456 175.094 174.700 -0.105 0.000 1.131 19 T CA -0.084 62.028 62.100 0.020 0.000 1.074 19 T CB -0.535 68.376 68.868 0.071 0.000 0.944 19 T HN -0.002 nan 8.240 nan 0.000 0.516 20 D N 3.344 123.644 120.400 -0.168 0.000 2.372 20 D HA 0.289 4.929 4.640 0.000 0.000 0.243 20 D C -2.423 173.704 176.300 -0.287 0.000 1.121 20 D CA -1.821 52.065 54.000 -0.189 0.000 0.898 20 D CB 0.880 41.570 40.800 -0.183 0.000 1.202 20 D HN 0.158 nan 8.370 nan 0.000 0.428 21 P HA 0.023 nan 4.420 nan 0.000 0.269 21 P C -0.606 176.547 177.300 -0.244 0.000 1.209 21 P CA 0.115 63.122 63.100 -0.155 0.000 0.776 21 P CB 0.188 31.850 31.700 -0.063 0.000 0.876 22 Y N 0.574 120.838 120.300 -0.060 0.000 2.346 22 Y HA 0.259 4.809 4.550 0.000 0.000 0.330 22 Y C 1.158 176.967 175.900 -0.151 0.000 1.178 22 Y CA 0.657 58.680 58.100 -0.128 0.000 1.331 22 Y CB 0.603 39.112 38.460 0.081 0.000 1.253 22 Y HN 0.310 nan 8.280 nan 0.000 0.529 23 E N 3.226 123.237 120.200 -0.314 0.000 2.274 23 E HA 0.396 4.746 4.350 0.000 0.000 0.269 23 E C -1.779 174.501 176.600 -0.533 0.000 0.891 23 E CA -0.617 55.641 56.400 -0.236 0.000 0.784 23 E CB 1.485 31.085 29.700 -0.167 0.000 1.225 23 E HN 0.396 nan 8.360 nan 0.000 0.412 24 F N 1.196 121.169 119.950 0.038 0.000 2.529 24 F HA 0.290 4.817 4.527 0.000 0.000 0.320 24 F C 0.269 175.976 175.800 -0.155 0.000 1.118 24 F CA -0.876 57.090 58.000 -0.058 0.000 0.915 24 F CB 1.822 40.779 39.000 -0.072 0.000 1.161 24 F HN 0.311 nan 8.300 nan 0.000 0.445 25 E N 4.289 124.491 120.200 0.004 0.000 2.115 25 E HA 0.538 4.889 4.350 0.000 0.000 0.282 25 E C -1.215 175.310 176.600 -0.124 0.000 0.987 25 E CA -0.293 56.047 56.400 -0.101 0.000 0.797 25 E CB 0.794 30.460 29.700 -0.057 0.000 1.086 25 E HN 0.587 nan 8.360 nan 0.000 0.397 26 I N 3.647 124.035 120.570 -0.302 0.000 2.433 26 I HA 0.249 4.419 4.170 0.000 0.000 0.292 26 I C -0.462 175.627 176.117 -0.046 0.000 1.001 26 I CA -0.571 60.578 61.300 -0.251 0.000 1.119 26 I CB 2.293 39.901 38.000 -0.654 0.000 1.289 26 I HN 0.403 nan 8.210 nan 0.000 0.438 27 T N 6.612 121.216 114.554 0.083 0.000 2.792 27 T HA 0.662 5.012 4.350 0.000 0.000 0.280 27 T C -0.666 174.195 174.700 0.268 0.000 0.990 27 T CA -0.437 61.730 62.100 0.112 0.000 0.960 27 T CB 0.762 69.661 68.868 0.051 0.000 0.939 27 T HN 0.407 nan 8.240 nan 0.000 0.439 28 F N 0.409 120.470 119.950 0.186 0.000 2.643 28 F HA 0.847 5.374 4.527 0.000 0.000 0.314 28 F C -0.639 175.266 175.800 0.175 0.000 1.096 28 F CA -1.372 56.772 58.000 0.240 0.000 0.953 28 F CB 1.465 40.726 39.000 0.435 0.000 1.345 28 F HN 0.553 nan 8.300 nan 0.000 0.468 29 E N 0.616 120.988 120.200 0.286 0.000 2.277 29 E HA 0.622 4.972 4.350 0.000 0.000 0.266 29 E C -1.918 174.812 176.600 0.218 0.000 0.901 29 E CA -1.043 55.421 56.400 0.107 0.000 0.782 29 E CB 2.123 31.850 29.700 0.046 0.000 1.228 29 E HN 0.896 nan 8.360 nan 0.000 0.424 30 C N 3.770 123.129 119.300 0.098 0.000 2.364 30 C HA 0.407 4.867 4.460 0.000 0.000 0.324 30 C C 0.954 175.907 174.990 -0.063 0.000 1.234 30 C CA -0.557 58.484 59.018 0.037 0.000 1.417 30 C CB -0.449 27.375 27.740 0.140 0.000 2.101 30 C HN 0.989 nan 8.230 nan 0.000 0.466 31 L N 3.366 124.498 121.223 -0.152 0.000 2.270 31 L HA 0.176 4.516 4.340 0.000 0.000 0.210 31 L C 1.122 177.915 176.870 -0.128 0.000 1.104 31 L CA 0.936 55.693 54.840 -0.138 0.000 0.804 31 L CB -0.171 41.783 42.059 -0.176 0.000 0.937 31 L HN 0.819 nan 8.230 nan 0.000 0.450 32 E N -1.990 118.114 120.200 -0.160 0.000 2.433 32 E HA 0.256 4.606 4.350 0.000 0.000 0.278 32 E C -0.979 175.564 176.600 -0.095 0.000 0.976 32 E CA -0.779 55.550 56.400 -0.118 0.000 0.793 32 E CB 1.370 30.995 29.700 -0.125 0.000 1.311 32 E HN -0.242 nan 8.360 nan 0.000 0.460 33 S N 0.740 116.412 115.700 -0.048 0.000 2.552 33 S HA 0.183 4.654 4.470 0.000 0.000 0.289 33 S C -0.286 174.315 174.600 0.000 0.000 1.304 33 S CA -0.131 58.063 58.200 -0.010 0.000 1.063 33 S CB -0.172 63.030 63.200 0.004 0.000 0.848 33 S HN 0.347 nan 8.310 nan 0.000 0.499 34 L N 4.768 126.024 121.223 0.054 0.000 2.342 34 L HA 0.474 4.814 4.340 0.000 0.000 0.271 34 L C 1.225 178.215 176.870 0.200 0.000 1.008 34 L CA -0.660 54.267 54.840 0.145 0.000 0.818 34 L CB 1.585 43.764 42.059 0.200 0.000 1.296 34 L HN 0.709 nan 8.230 nan 0.000 0.427 35 K N 1.086 121.638 120.400 0.253 0.000 2.097 35 K HA -0.011 4.310 4.320 0.000 0.000 0.205 35 K C 0.344 176.939 176.600 -0.009 0.000 1.050 35 K CA 0.991 57.336 56.287 0.098 0.000 0.938 35 K CB 0.188 32.729 32.500 0.069 0.000 0.718 35 K HN 0.506 nan 8.250 nan 0.000 0.442 36 H N 0.952 120.144 119.070 0.202 0.000 2.502 36 H HA 0.133 4.689 4.556 0.000 0.000 0.338 36 H C -0.594 174.826 175.328 0.153 0.000 1.155 36 H CA -0.863 55.188 56.048 0.006 0.000 1.237 36 H CB 1.431 30.915 29.762 -0.463 0.000 1.534 36 H HN 0.176 nan 8.280 nan 0.000 0.523 37 D N 1.136 121.655 120.400 0.199 0.000 2.361 37 D HA 0.101 4.741 4.640 0.000 0.000 0.239 37 D C 0.414 176.850 176.300 0.226 0.000 1.200 37 D CA -0.079 54.040 54.000 0.198 0.000 0.915 37 D CB 0.891 41.767 40.800 0.128 0.000 1.170 37 D HN 0.216 nan 8.370 nan 0.000 0.444 38 L N 0.750 122.115 121.223 0.237 0.000 2.334 38 L HA 0.269 4.609 4.340 0.000 0.000 0.277 38 L C 0.743 177.669 176.870 0.094 0.000 1.075 38 L CA -0.350 54.605 54.840 0.193 0.000 0.804 38 L CB 0.772 42.924 42.059 0.154 0.000 1.174 38 L HN 0.273 nan 8.230 nan 0.000 0.438 39 E N 2.567 122.757 120.200 -0.016 0.000 2.102 39 E HA 0.200 4.551 4.350 0.000 0.000 0.263 39 E C -1.651 174.905 176.600 -0.072 0.000 0.894 39 E CA -0.647 55.760 56.400 0.012 0.000 0.746 39 E CB 0.788 30.481 29.700 -0.013 0.000 1.129 39 E HN 0.378 nan 8.360 nan 0.000 0.416 40 W N 4.654 126.022 121.300 0.113 0.000 2.365 40 W HA 0.295 4.955 4.660 0.001 0.000 0.316 40 W C 0.294 176.956 176.519 0.237 0.000 1.164 40 W CA -0.396 57.033 57.345 0.141 0.000 1.204 40 W CB 1.026 30.706 29.460 0.367 0.000 1.213 40 W HN 0.343 nan 8.180 nan 0.000 0.539 41 K N 1.942 122.466 120.400 0.206 0.000 2.512 41 K HA 0.832 5.152 4.320 0.000 0.000 0.263 41 K C -2.156 174.390 176.600 -0.090 0.000 0.966 41 K CA -1.164 55.235 56.287 0.187 0.000 0.851 41 K CB 2.014 34.577 32.500 0.105 0.000 1.395 41 K HN 0.395 nan 8.250 nan 0.000 0.440 42 L N 1.116 122.374 121.223 0.059 0.000 2.356 42 L HA 0.486 4.826 4.340 0.000 0.000 0.277 42 L C -1.396 175.485 176.870 0.019 0.000 0.996 42 L CA 0.188 54.990 54.840 -0.064 0.000 0.822 42 L CB 2.278 44.364 42.059 0.045 0.000 1.256 42 L HN 0.837 nan 8.230 nan 0.000 0.413 43 T N 4.249 118.783 114.554 -0.035 0.000 2.792 43 T HA 0.282 4.632 4.350 0.000 0.000 0.280 43 T C -1.195 173.522 174.700 0.028 0.000 0.990 43 T CA -0.028 62.080 62.100 0.014 0.000 0.960 43 T CB 0.595 69.454 68.868 -0.014 0.000 0.939 43 T HN 0.388 nan 8.240 nan 0.000 0.439 44 Y N 4.134 124.411 120.300 -0.039 0.000 2.477 44 Y HA 0.315 4.865 4.550 0.000 0.000 0.349 44 Y C 1.083 177.004 175.900 0.035 0.000 0.977 44 Y CA -0.310 57.781 58.100 -0.015 0.000 1.214 44 Y CB 0.251 38.726 38.460 0.024 0.000 1.124 44 Y HN 0.476 nan 8.280 nan 0.000 0.521 45 V N 5.845 125.644 119.914 -0.193 0.000 2.427 45 V HA -0.080 4.040 4.120 0.000 0.000 0.248 45 V C 1.714 177.781 176.094 -0.045 0.000 1.051 45 V CA 1.658 63.908 62.300 -0.083 0.000 1.048 45 V CB -1.439 30.330 31.823 -0.091 0.000 0.666 45 V HN 1.190 nan 8.190 nan 0.000 0.456 46 G N 0.185 108.818 108.800 -0.279 0.000 2.547 46 G HA2 -0.257 3.703 3.960 0.000 0.000 0.271 46 G HA3 -0.257 3.703 3.960 0.000 0.000 0.271 46 G C -0.043 174.893 174.900 0.061 0.000 1.209 46 G CA 0.004 45.090 45.100 -0.023 0.000 0.959 46 G HN 0.662 nan 8.290 nan 0.000 0.563 47 S N -0.317 115.475 115.700 0.154 0.000 2.594 47 S HA 0.588 5.058 4.470 0.000 0.000 0.296 47 S C 1.053 175.703 174.600 0.083 0.000 1.124 47 S CA 0.482 58.741 58.200 0.099 0.000 1.011 47 S CB 1.800 65.063 63.200 0.104 0.000 1.016 47 S HN 1.732 nan 8.310 nan 0.000 0.485 48 S N 2.883 118.561 115.700 -0.037 0.000 2.442 48 S HA -0.201 4.269 4.470 0.000 0.000 0.236 48 S C 1.700 176.244 174.600 -0.093 0.000 1.007 48 S CA 0.822 58.898 58.200 -0.206 0.000 0.965 48 S CB -0.408 62.676 63.200 -0.193 0.000 0.773 48 S HN 0.813 nan 8.310 nan 0.000 0.504 49 R N 1.932 122.433 120.500 0.002 0.000 2.276 49 R HA 0.098 4.438 4.340 0.000 0.000 0.203 49 R C 1.060 177.407 176.300 0.078 0.000 1.017 49 R CA 0.899 57.018 56.100 0.031 0.000 1.010 49 R CB -0.401 29.918 30.300 0.031 0.000 0.900 49 R HN 0.553 nan 8.270 nan 0.000 0.469 50 S N -0.260 115.521 115.700 0.135 0.000 2.776 50 S HA 0.346 4.816 4.470 0.000 0.000 0.306 50 S C 0.657 175.387 174.600 0.216 0.000 1.114 50 S CA -1.048 57.244 58.200 0.152 0.000 0.973 50 S CB 1.036 64.320 63.200 0.140 0.000 1.250 50 S HN 0.152 nan 8.310 nan 0.000 0.549 51 L N 1.043 122.347 121.223 0.134 0.000 2.685 51 L HA 0.286 4.626 4.340 0.000 0.000 0.233 51 L C 0.770 177.652 176.870 0.021 0.000 1.173 51 L CA 0.181 55.062 54.840 0.069 0.000 0.961 51 L CB -0.481 41.601 42.059 0.037 0.000 1.217 51 L HN 0.802 nan 8.230 nan 0.000 0.478 52 D N -1.626 118.838 120.400 0.107 0.000 2.369 52 D HA -0.057 4.583 4.640 0.000 0.000 0.211 52 D C 0.725 177.135 176.300 0.183 0.000 1.077 52 D CA -0.268 53.812 54.000 0.133 0.000 0.842 52 D CB -0.227 40.699 40.800 0.211 0.000 0.947 52 D HN 0.485 nan 8.370 nan 0.000 0.509 53 H N -0.885 118.268 119.070 0.138 0.000 2.562 53 H HA 0.377 4.933 4.556 0.000 0.000 0.352 53 H C -0.014 175.375 175.328 0.102 0.000 1.125 53 H CA -0.218 55.903 56.048 0.121 0.000 1.379 53 H CB 0.393 30.197 29.762 0.071 0.000 1.464 53 H HN -0.249 nan 8.280 nan 0.000 0.563 54 D N 1.323 121.845 120.400 0.204 0.000 2.708 54 D HA -0.216 4.424 4.640 0.000 0.000 0.236 54 D C -0.735 175.606 176.300 0.067 0.000 1.146 54 D CA 0.685 54.760 54.000 0.125 0.000 0.662 54 D CB -0.920 39.980 40.800 0.166 0.000 1.059 54 D HN 0.758 nan 8.370 nan 0.000 0.428 55 Q N 0.388 120.255 119.800 0.112 0.000 2.294 55 Q HA 0.220 4.560 4.340 0.000 0.000 0.257 55 Q C 0.452 176.507 176.000 0.092 0.000 0.955 55 Q CA -0.077 55.777 55.803 0.086 0.000 0.936 55 Q CB 1.411 30.212 28.738 0.106 0.000 1.188 55 Q HN 0.204 nan 8.270 nan 0.000 0.420 56 E N 3.988 124.223 120.200 0.059 0.000 2.070 56 E HA 0.016 4.367 4.350 0.000 0.000 0.282 56 E C 0.301 176.951 176.600 0.084 0.000 1.104 56 E CA -0.118 56.321 56.400 0.066 0.000 0.876 56 E CB 0.429 30.157 29.700 0.047 0.000 1.055 56 E HN 0.672 nan 8.360 nan 0.000 0.401 57 L N 3.349 124.639 121.223 0.112 0.000 2.005 57 L HA 0.011 4.352 4.340 0.000 0.000 0.207 57 L C 0.985 177.936 176.870 0.135 0.000 1.072 57 L CA 0.967 55.880 54.840 0.122 0.000 0.744 57 L CB -0.034 42.114 42.059 0.150 0.000 0.895 57 L HN 0.544 nan 8.230 nan 0.000 0.433 58 D N -1.905 118.613 120.400 0.197 0.000 2.653 58 D HA 0.334 4.974 4.640 0.000 0.000 0.258 58 D C -1.447 175.024 176.300 0.285 0.000 1.252 58 D CA -0.137 53.971 54.000 0.180 0.000 0.777 58 D CB 2.061 42.925 40.800 0.106 0.000 1.339 58 D HN -0.004 nan 8.370 nan 0.000 0.422 59 S N 0.271 116.093 115.700 0.203 0.000 2.569 59 S HA 0.797 5.267 4.470 0.000 0.000 0.280 59 S C -0.968 173.746 174.600 0.189 0.000 1.111 59 S CA -0.828 57.538 58.200 0.278 0.000 0.887 59 S CB 1.627 64.936 63.200 0.182 0.000 1.095 59 S HN 0.491 nan 8.310 nan 0.000 0.476 60 I N 1.728 122.472 120.570 0.290 0.000 2.533 60 I HA 0.462 4.632 4.170 0.000 0.000 0.290 60 I C -1.629 174.612 176.117 0.206 0.000 1.056 60 I CA -1.381 60.028 61.300 0.181 0.000 1.057 60 I CB 1.354 39.425 38.000 0.118 0.000 1.240 60 I HN 0.744 nan 8.210 nan 0.000 0.423 61 L N 7.871 129.166 121.223 0.119 0.000 2.315 61 L HA 0.375 4.715 4.340 0.000 0.000 0.283 61 L C -0.730 176.189 176.870 0.080 0.000 1.089 61 L CA -0.526 54.378 54.840 0.106 0.000 0.833 61 L CB 1.242 43.346 42.059 0.074 0.000 1.170 61 L HN 0.343 nan 8.230 nan 0.000 0.442 62 V N 3.586 123.565 119.914 0.109 0.000 2.334 62 V HA 0.890 5.011 4.120 0.000 0.000 0.281 62 V C 0.437 176.611 176.094 0.133 0.000 1.016 62 V CA -0.218 62.114 62.300 0.053 0.000 0.832 62 V CB 0.956 32.746 31.823 -0.054 0.000 0.999 62 V HN 1.008 nan 8.190 nan 0.000 0.439 63 G N 6.068 114.932 108.800 0.108 0.000 2.368 63 G HA2 0.313 4.273 3.960 0.000 0.000 0.302 63 G HA3 0.313 4.273 3.960 0.000 0.000 0.302 63 G C -3.452 171.498 174.900 0.085 0.000 1.329 63 G CA -0.910 44.266 45.100 0.127 0.000 0.935 63 G HN 0.490 nan 8.290 nan 0.000 0.590 64 P HA 0.440 nan 4.420 nan 0.000 0.271 64 P C -0.136 177.229 177.300 0.108 0.000 1.220 64 P CA -0.361 62.796 63.100 0.095 0.000 0.768 64 P CB 1.268 33.007 31.700 0.065 0.000 0.848 65 V N 6.424 126.425 119.914 0.146 0.000 2.432 65 V HA 0.220 4.341 4.120 0.000 0.000 0.271 65 V C -1.688 174.471 176.094 0.108 0.000 1.046 65 V CA -1.434 60.973 62.300 0.179 0.000 0.945 65 V CB 0.680 32.677 31.823 0.290 0.000 0.992 65 V HN 0.612 nan 8.190 nan 0.000 0.471 66 P HA 0.147 nan 4.420 nan 0.000 0.271 66 P C -0.265 177.045 177.300 0.016 0.000 1.220 66 P CA -0.091 63.027 63.100 0.031 0.000 0.768 66 P CB 0.864 32.572 31.700 0.014 0.000 0.848 67 V N 3.454 123.371 119.914 0.005 0.000 2.617 67 V HA 0.367 4.487 4.120 0.000 0.000 0.304 67 V C 1.305 177.383 176.094 -0.026 0.000 1.040 67 V CA 1.981 64.273 62.300 -0.012 0.000 1.149 67 V CB -0.436 31.374 31.823 -0.022 0.000 0.914 67 V HN 1.181 nan 8.190 nan 0.000 0.487 68 G N 3.830 112.609 108.800 -0.035 0.000 2.306 68 G HA2 -0.010 3.950 3.960 0.000 0.000 0.262 68 G HA3 -0.010 3.950 3.960 0.000 0.000 0.262 68 G C -0.876 173.974 174.900 -0.082 0.000 1.263 68 G CA -0.471 44.601 45.100 -0.048 0.000 1.088 68 G HN 0.747 nan 8.290 nan 0.000 0.489 69 V N 2.181 122.039 119.914 -0.092 0.000 2.583 69 V HA 0.458 4.579 4.120 0.000 0.000 0.287 69 V C 0.355 176.314 176.094 -0.225 0.000 1.051 69 V CA -0.335 61.879 62.300 -0.144 0.000 1.010 69 V CB 1.195 32.967 31.823 -0.084 0.000 0.988 69 V HN 0.639 nan 8.190 nan 0.000 0.478 70 N N 3.709 122.145 118.700 -0.440 0.000 2.262 70 N HA 0.540 5.280 4.740 0.000 0.000 0.295 70 N C -1.104 174.185 175.510 -0.368 0.000 1.161 70 N CA -0.797 51.953 53.050 -0.500 0.000 0.767 70 N CB 3.109 41.019 38.487 -0.961 0.000 1.499 70 N HN 0.587 nan 8.380 nan 0.000 0.476 71 K N 1.660 122.012 120.400 -0.081 0.000 2.513 71 K HA 0.467 4.787 4.320 0.000 0.000 0.251 71 K C -1.758 174.989 176.600 0.245 0.000 0.939 71 K CA -0.513 55.813 56.287 0.066 0.000 0.793 71 K CB 1.374 33.879 32.500 0.007 0.000 1.241 71 K HN 0.494 nan 8.250 nan 0.000 0.431 72 F N 0.226 120.190 119.950 0.023 0.000 2.711 72 F HA 0.578 5.106 4.527 0.000 0.000 0.313 72 F C -1.891 173.923 175.800 0.024 0.000 1.141 72 F CA -1.128 56.889 58.000 0.029 0.000 0.941 72 F CB 0.765 39.799 39.000 0.057 0.000 1.349 72 F HN 0.039 nan 8.300 nan 0.000 0.464 73 V N 2.621 122.484 119.914 -0.087 0.000 2.394 73 V HA 0.321 4.441 4.120 0.000 0.000 0.282 73 V C -0.880 175.185 176.094 -0.048 0.000 1.031 73 V CA -0.486 61.719 62.300 -0.157 0.000 0.881 73 V CB 1.191 32.998 31.823 -0.026 0.000 0.982 73 V HN 0.715 nan 8.190 nan 0.000 0.451 74 F N 4.576 124.379 119.950 -0.246 0.000 2.391 74 F HA 0.588 5.115 4.527 0.000 0.000 0.359 74 F C 0.452 176.339 175.800 0.144 0.000 1.122 74 F CA 0.310 58.338 58.000 0.047 0.000 1.120 74 F CB 1.216 40.231 39.000 0.025 0.000 1.142 74 F HN 0.491 nan 8.300 nan 0.000 0.483 75 S N 4.700 120.299 115.700 -0.168 0.000 2.503 75 S HA 0.905 5.375 4.470 0.000 0.000 0.301 75 S C -1.069 173.452 174.600 -0.133 0.000 1.087 75 S CA -0.355 57.828 58.200 -0.028 0.000 1.042 75 S CB 1.247 64.423 63.200 -0.039 0.000 1.043 75 S HN 1.002 nan 8.310 nan 0.000 0.489 76 A N 3.570 126.481 122.820 0.153 0.000 2.488 76 A HA 0.598 4.918 4.320 0.000 0.000 0.298 76 A C -1.306 176.412 177.584 0.222 0.000 1.044 76 A CA -0.794 51.352 52.037 0.182 0.000 0.693 76 A CB 1.004 20.230 19.000 0.378 0.000 1.272 76 A HN 0.725 nan 8.150 nan 0.000 0.402 77 D N 3.230 123.703 120.400 0.122 0.000 2.382 77 D HA 0.358 4.998 4.640 0.000 0.000 0.240 77 D C -1.918 174.465 176.300 0.140 0.000 1.146 77 D CA -0.441 53.608 54.000 0.080 0.000 0.897 77 D CB 0.661 41.482 40.800 0.035 0.000 1.197 77 D HN 0.358 nan 8.370 nan 0.000 0.432 78 P HA 0.184 nan 4.420 nan 0.000 0.274 78 P C -2.467 174.823 177.300 -0.017 0.000 1.246 78 P CA -1.003 62.111 63.100 0.024 0.000 0.795 78 P CB -0.244 31.287 31.700 -0.283 0.000 1.006 79 P HA 0.014 nan 4.420 nan 0.000 0.273 79 P C 0.074 177.369 177.300 -0.008 0.000 1.250 79 P CA -0.129 62.890 63.100 -0.134 0.000 0.793 79 P CB 0.241 31.687 31.700 -0.424 0.000 1.011 80 S N -0.006 115.696 115.700 0.002 0.000 2.544 80 S HA 0.128 4.598 4.470 0.000 0.000 0.290 80 S C 1.676 176.312 174.600 0.061 0.000 1.276 80 S CA 0.071 58.291 58.200 0.034 0.000 1.075 80 S CB -0.472 62.739 63.200 0.018 0.000 0.849 80 S HN 0.495 nan 8.310 nan 0.000 0.494 81 A N 4.826 127.690 122.820 0.074 0.000 2.024 81 A HA -0.110 4.210 4.320 0.000 0.000 0.220 81 A C 1.885 179.462 177.584 -0.011 0.000 1.164 81 A CA 1.674 53.721 52.037 0.017 0.000 0.643 81 A CB -0.535 18.470 19.000 0.007 0.000 0.806 81 A HN 0.965 nan 8.150 nan 0.000 0.451 82 E N -0.538 119.667 120.200 0.009 0.000 2.338 82 E HA -0.054 4.296 4.350 0.000 0.000 0.197 82 E C 1.136 177.744 176.600 0.014 0.000 1.007 82 E CA 0.670 57.075 56.400 0.008 0.000 0.849 82 E CB -0.143 29.565 29.700 0.012 0.000 0.774 82 E HN 0.665 nan 8.360 nan 0.000 0.506 83 L N 0.690 121.925 121.223 0.022 0.000 2.693 83 L HA 0.156 4.497 4.340 0.000 0.000 0.235 83 L C 0.358 177.264 176.870 0.059 0.000 1.127 83 L CA -0.317 54.547 54.840 0.040 0.000 0.914 83 L CB 0.519 42.605 42.059 0.045 0.000 1.193 83 L HN 0.038 nan 8.230 nan 0.000 0.502 84 I N 3.096 123.686 120.570 0.034 0.000 2.396 84 I HA 0.201 4.371 4.170 0.000 0.000 0.289 84 I C -1.903 174.231 176.117 0.028 0.000 1.056 84 I CA -1.840 59.487 61.300 0.044 0.000 1.365 84 I CB 0.381 38.337 38.000 -0.075 0.000 1.407 84 I HN -0.111 nan 8.210 nan 0.000 0.509 85 P HA 0.264 nan 4.420 nan 0.000 0.282 85 P C 0.313 177.635 177.300 0.036 0.000 1.259 85 P CA -0.495 62.635 63.100 0.049 0.000 0.826 85 P CB 1.375 33.114 31.700 0.066 0.000 1.064 86 A N 1.802 124.645 122.820 0.037 0.000 2.070 86 A HA -0.156 4.164 4.320 0.000 0.000 0.220 86 A C 2.084 179.689 177.584 0.034 0.000 1.159 86 A CA 2.041 54.104 52.037 0.042 0.000 0.656 86 A CB -1.638 17.398 19.000 0.059 0.000 0.800 86 A HN 0.666 nan 8.150 nan 0.000 0.453 87 S N -0.100 115.622 115.700 0.037 0.000 2.442 87 S HA -0.149 4.321 4.470 0.000 0.000 0.236 87 S C 1.363 175.982 174.600 0.032 0.000 1.007 87 S CA 1.245 59.465 58.200 0.033 0.000 0.965 87 S CB -0.392 62.829 63.200 0.036 0.000 0.773 87 S HN 0.701 nan 8.310 nan 0.000 0.504 88 E N 0.365 120.590 120.200 0.042 0.000 2.482 88 E HA 0.087 4.437 4.350 0.000 0.000 0.196 88 E C 1.265 177.880 176.600 0.025 0.000 1.047 88 E CA 0.128 56.564 56.400 0.061 0.000 0.869 88 E CB -0.021 29.756 29.700 0.129 0.000 0.836 88 E HN 0.396 nan 8.360 nan 0.000 0.520 89 L N -0.060 121.145 121.223 -0.030 0.000 2.249 89 L HA -0.039 4.302 4.340 0.000 0.000 0.207 89 L C 2.224 179.074 176.870 -0.033 0.000 1.090 89 L CA 0.861 55.650 54.840 -0.085 0.000 0.802 89 L CB -0.702 41.243 42.059 -0.190 0.000 0.947 89 L HN 0.062 nan 8.230 nan 0.000 0.453 90 V N -0.837 119.074 119.914 -0.006 0.000 2.307 90 V HA -0.112 4.008 4.120 0.000 0.000 0.245 90 V C 1.130 177.219 176.094 -0.009 0.000 1.045 90 V CA 0.912 63.213 62.300 0.002 0.000 1.024 90 V CB -0.125 31.705 31.823 0.013 0.000 0.651 90 V HN 0.291 nan 8.190 nan 0.000 0.449 91 S N -0.747 114.949 115.700 -0.006 0.000 2.568 91 S HA 0.580 5.050 4.470 0.000 0.000 0.302 91 S C -0.444 174.145 174.600 -0.019 0.000 1.082 91 S CA -0.577 57.610 58.200 -0.022 0.000 1.009 91 S CB 2.211 65.404 63.200 -0.012 0.000 1.069 91 S HN 0.301 nan 8.310 nan 0.000 0.500 92 V N 1.138 121.011 119.914 -0.068 0.000 2.872 92 V HA 0.544 4.665 4.120 0.000 0.000 0.307 92 V C 0.465 176.598 176.094 0.065 0.000 1.072 92 V CA -0.352 61.921 62.300 -0.045 0.000 1.148 92 V CB -0.079 31.584 31.823 -0.266 0.000 0.954 92 V HN 0.985 nan 8.190 nan 0.000 0.490 93 T N 0.881 115.509 114.554 0.124 0.000 2.905 93 T HA 0.809 5.159 4.350 0.000 0.000 0.283 93 T C -0.485 174.301 174.700 0.144 0.000 1.031 93 T CA -0.828 61.327 62.100 0.091 0.000 1.002 93 T CB 1.768 70.620 68.868 -0.027 0.000 1.200 93 T HN 0.788 nan 8.240 nan 0.000 0.560 94 V N 1.435 121.343 119.914 -0.010 0.000 2.656 94 V HA 0.608 4.728 4.120 0.000 0.000 0.307 94 V C -0.191 175.828 176.094 -0.126 0.000 1.051 94 V CA -1.053 61.222 62.300 -0.043 0.000 0.893 94 V CB 1.434 33.193 31.823 -0.106 0.000 0.999 94 V HN 1.000 nan 8.190 nan 0.000 0.426 95 I N 2.363 122.902 120.570 -0.052 0.000 2.530 95 I HA 0.740 4.910 4.170 0.000 0.000 0.297 95 I C -1.208 174.873 176.117 -0.060 0.000 1.011 95 I CA -0.790 60.464 61.300 -0.076 0.000 1.107 95 I CB 1.944 39.896 38.000 -0.079 0.000 1.285 95 I HN 0.386 nan 8.210 nan 0.000 0.436 96 L N 6.120 127.278 121.223 -0.108 0.000 2.343 96 L HA 0.498 4.838 4.340 0.000 0.000 0.278 96 L C -0.857 175.894 176.870 -0.199 0.000 0.996 96 L CA -0.690 54.066 54.840 -0.139 0.000 0.831 96 L CB 1.932 43.919 42.059 -0.119 0.000 1.232 96 L HN 0.565 nan 8.230 nan 0.000 0.413 97 L N 4.186 125.246 121.223 -0.271 0.000 2.264 97 L HA 0.637 4.977 4.340 0.000 0.000 0.289 97 L C 0.068 176.788 176.870 -0.251 0.000 1.044 97 L CA 0.392 55.002 54.840 -0.383 0.000 0.807 97 L CB 1.393 43.071 42.059 -0.635 0.000 1.192 97 L HN 0.704 nan 8.230 nan 0.000 0.425 98 S N 3.954 119.515 115.700 -0.231 0.000 2.599 98 S HA 0.712 5.182 4.470 0.000 0.000 0.287 98 S C -0.908 173.415 174.600 -0.461 0.000 1.105 98 S CA -0.842 57.184 58.200 -0.289 0.000 0.899 98 S CB 1.463 64.517 63.200 -0.244 0.000 1.100 98 S HN 0.800 nan 8.310 nan 0.000 0.482 99 C N 1.694 120.474 119.300 -0.865 0.000 2.455 99 C HA 0.895 5.355 4.460 0.000 0.000 0.320 99 C C -0.236 174.127 174.990 -1.045 0.000 1.226 99 C CA 0.040 58.288 59.018 -1.283 0.000 1.569 99 C CB 0.965 27.348 27.740 -2.262 0.000 2.200 99 C HN 0.995 nan 8.230 nan 0.000 0.491 100 S N 2.596 117.969 115.700 -0.545 0.000 2.599 100 S HA 0.635 5.105 4.470 0.000 0.000 0.294 100 S C -1.729 172.935 174.600 0.107 0.000 1.094 100 S CA -0.362 57.724 58.200 -0.191 0.000 0.931 100 S CB 1.561 64.647 63.200 -0.191 0.000 1.093 100 S HN 0.715 nan 8.310 nan 0.000 0.488 101 Y N 1.895 122.194 120.300 -0.000 0.000 2.332 101 Y HA 0.376 4.926 4.550 0.000 0.000 0.326 101 Y C -0.007 175.769 175.900 -0.206 0.000 0.978 101 Y CA -0.723 57.337 58.100 -0.066 0.000 1.205 101 Y CB 0.744 39.059 38.460 -0.242 0.000 1.131 101 Y HN 0.860 nan 8.280 nan 0.000 0.462 102 D N 4.527 124.477 120.400 -0.750 0.000 2.751 102 D HA -0.197 4.444 4.640 0.000 0.000 0.233 102 D C 1.045 177.115 176.300 -0.384 0.000 1.149 102 D CA 2.216 55.757 54.000 -0.764 0.000 0.682 102 D CB -1.134 39.047 40.800 -1.032 0.000 1.068 102 D HN 1.364 nan 8.370 nan 0.000 0.429 103 G N -0.508 108.133 108.800 -0.264 0.000 2.176 103 G HA2 -0.345 3.615 3.960 0.000 0.000 0.253 103 G HA3 -0.345 3.615 3.960 0.000 0.000 0.253 103 G C 0.299 175.095 174.900 -0.173 0.000 0.979 103 G CA 0.276 45.263 45.100 -0.187 0.000 0.641 103 G HN 0.593 nan 8.290 nan 0.000 0.530 104 R N 0.833 121.232 120.500 -0.167 0.000 2.246 104 R HA 0.416 4.756 4.340 0.000 0.000 0.332 104 R C -0.043 176.179 176.300 -0.129 0.000 0.974 104 R CA -0.636 55.366 56.100 -0.163 0.000 0.837 104 R CB 1.411 31.607 30.300 -0.173 0.000 1.145 104 R HN 0.446 nan 8.270 nan 0.000 0.467 105 E N 3.236 123.315 120.200 -0.202 0.000 2.324 105 E HA -0.023 4.327 4.350 0.000 0.000 0.271 105 E C -0.173 176.386 176.600 -0.068 0.000 1.028 105 E CA -0.054 56.205 56.400 -0.234 0.000 0.890 105 E CB 0.458 29.957 29.700 -0.334 0.000 1.004 105 E HN 0.597 nan 8.360 nan 0.000 0.431 106 F N 3.219 123.135 119.950 -0.058 0.000 2.789 106 F HA 0.395 4.923 4.527 0.000 0.000 0.320 106 F C -0.457 175.416 175.800 0.121 0.000 1.079 106 F CA -0.502 57.531 58.000 0.056 0.000 1.205 106 F CB 0.635 39.565 39.000 -0.116 0.000 1.046 106 F HN 0.208 nan 8.300 nan 0.000 0.586 107 V N 1.559 121.206 119.914 -0.445 0.000 2.932 107 V HA 0.608 4.728 4.120 0.000 0.000 0.307 107 V C -1.508 174.427 176.094 -0.265 0.000 1.147 107 V CA -0.740 61.388 62.300 -0.287 0.000 0.951 107 V CB 2.351 34.021 31.823 -0.254 0.000 1.031 107 V HN 0.360 nan 8.190 nan 0.000 0.426 108 R N 4.203 124.608 120.500 -0.159 0.000 2.538 108 R HA 0.771 5.111 4.340 0.000 0.000 0.292 108 R C -2.241 173.954 176.300 -0.175 0.000 1.008 108 R CA -0.434 55.587 56.100 -0.131 0.000 0.896 108 R CB 2.265 32.569 30.300 0.007 0.000 1.187 108 R HN 0.560 nan 8.270 nan 0.000 0.440 109 V N 3.361 123.154 119.914 -0.202 0.000 2.350 109 V HA 0.535 4.655 4.120 0.000 0.000 0.285 109 V C 0.466 176.348 176.094 -0.353 0.000 1.014 109 V CA -0.717 61.411 62.300 -0.287 0.000 0.831 109 V CB 1.490 33.156 31.823 -0.261 0.000 1.000 109 V HN 0.894 nan 8.190 nan 0.000 0.433 110 G N 3.367 111.928 108.800 -0.399 0.000 2.367 110 G HA2 0.644 4.604 3.960 0.000 0.000 0.314 110 G HA3 0.644 4.604 3.960 0.000 0.000 0.314 110 G C -1.580 173.021 174.900 -0.499 0.000 1.130 110 G CA -0.293 44.599 45.100 -0.347 0.000 0.864 110 G HN 0.486 nan 8.290 nan 0.000 0.486 111 Y N -0.051 120.183 120.300 -0.109 0.000 2.442 111 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 111 Y C -0.542 175.339 175.900 -0.032 0.000 0.976 111 Y CA -0.827 57.252 58.100 -0.035 0.000 1.040 111 Y CB 1.901 40.408 38.460 0.078 0.000 1.228 111 Y HN 0.506 nan 8.280 nan 0.000 0.451 112 Y N 1.448 121.851 120.300 0.172 0.000 2.397 112 Y HA 0.438 4.988 4.550 0.000 0.000 0.335 112 Y C -0.066 175.912 175.900 0.130 0.000 1.213 112 Y CA -0.684 57.481 58.100 0.108 0.000 1.391 112 Y CB 0.786 39.290 38.460 0.073 0.000 1.293 112 Y HN 0.229 nan 8.280 nan 0.000 0.557 113 V N 3.540 123.635 119.914 0.302 0.000 2.525 113 V HA 0.239 4.359 4.120 0.000 0.000 0.299 113 V C -0.749 175.431 176.094 0.143 0.000 1.034 113 V CA -1.249 61.172 62.300 0.201 0.000 0.863 113 V CB 1.728 33.672 31.823 0.203 0.000 0.999 113 V HN 0.706 nan 8.190 nan 0.000 0.423 114 N N 4.527 123.288 118.700 0.101 0.000 2.437 114 N HA 0.284 5.024 4.740 0.000 0.000 0.259 114 N C -0.624 174.925 175.510 0.065 0.000 0.983 114 N CA -0.234 52.850 53.050 0.057 0.000 0.937 114 N CB 0.753 39.255 38.487 0.026 0.000 1.122 114 N HN 0.630 nan 8.380 nan 0.000 0.499 115 N N 2.691 121.429 118.700 0.064 0.000 2.426 115 N HA 0.240 4.980 4.740 0.000 0.000 0.275 115 N C -0.921 174.566 175.510 -0.038 0.000 1.019 115 N CA -0.023 53.057 53.050 0.049 0.000 0.941 115 N CB 1.236 39.774 38.487 0.084 0.000 1.123 115 N HN 0.621 nan 8.380 nan 0.000 0.486 116 E N 1.291 121.464 120.200 -0.045 0.000 2.292 116 E HA 0.236 4.586 4.350 0.000 0.000 0.272 116 E C -0.911 175.667 176.600 -0.037 0.000 0.881 116 E CA -0.635 55.735 56.400 -0.049 0.000 0.754 116 E CB 1.640 31.349 29.700 0.015 0.000 1.201 116 E HN 0.341 nan 8.360 nan 0.000 0.425 117 Y N 1.809 122.136 120.300 0.045 0.000 2.480 117 Y HA -0.050 4.500 4.550 0.000 0.000 0.338 117 Y C 1.396 177.324 175.900 0.047 0.000 1.220 117 Y CA 0.051 58.179 58.100 0.047 0.000 1.430 117 Y CB 0.471 38.938 38.460 0.013 0.000 1.311 117 Y HN 0.544 nan 8.280 nan 0.000 0.575 118 D N -0.733 119.841 120.400 0.289 0.000 2.328 118 D HA 0.037 4.677 4.640 0.000 0.000 0.221 118 D C -0.385 175.982 176.300 0.112 0.000 1.072 118 D CA 0.303 54.411 54.000 0.180 0.000 0.850 118 D CB 0.126 41.041 40.800 0.192 0.000 0.922 118 D HN 0.363 nan 8.370 nan 0.000 0.516 119 E N -0.161 120.074 120.200 0.060 0.000 2.383 119 E HA 0.130 4.480 4.350 0.000 0.000 0.275 119 E C 0.265 176.852 176.600 -0.022 0.000 0.918 119 E CA -0.526 55.867 56.400 -0.013 0.000 0.764 119 E CB 2.027 31.671 29.700 -0.094 0.000 1.252 119 E HN -0.114 nan 8.360 nan 0.000 0.449 120 E N 1.304 121.492 120.200 -0.021 0.000 2.106 120 E HA -0.171 4.179 4.350 0.000 0.000 0.192 120 E C 1.221 177.800 176.600 -0.035 0.000 0.984 120 E CA 1.568 57.961 56.400 -0.012 0.000 0.806 120 E CB 0.255 29.950 29.700 -0.009 0.000 0.750 120 E HN 0.376 nan 8.360 nan 0.000 0.458 121 E N 0.115 120.273 120.200 -0.069 0.000 2.110 121 E HA -0.148 4.202 4.350 0.000 0.000 0.193 121 E C 2.256 178.780 176.600 -0.126 0.000 0.988 121 E CA 0.838 57.185 56.400 -0.087 0.000 0.804 121 E CB -0.200 29.440 29.700 -0.101 0.000 0.745 121 E HN 0.374 nan 8.360 nan 0.000 0.458 122 L N 0.301 121.406 121.223 -0.197 0.000 2.056 122 L HA -0.135 4.205 4.340 0.000 0.000 0.207 122 L C 2.656 179.457 176.870 -0.115 0.000 1.078 122 L CA 1.036 55.669 54.840 -0.347 0.000 0.749 122 L CB -0.257 41.401 42.059 -0.668 0.000 0.901 122 L HN 0.012 nan 8.230 nan 0.000 0.433 123 R N -0.426 120.093 120.500 0.033 0.000 2.092 123 R HA -0.120 4.220 4.340 0.000 0.000 0.231 123 R C 2.149 178.489 176.300 0.067 0.000 1.119 123 R CA 0.964 57.141 56.100 0.127 0.000 0.970 123 R CB -0.117 30.242 30.300 0.098 0.000 0.864 123 R HN 0.355 nan 8.270 nan 0.000 0.440 124 E N 0.213 120.424 120.200 0.017 0.000 2.122 124 E HA 0.008 4.358 4.350 0.000 0.000 0.190 124 E C 0.172 176.772 176.600 0.000 0.000 0.977 124 E CA 0.691 57.096 56.400 0.008 0.000 0.820 124 E CB 0.139 29.836 29.700 -0.006 0.000 0.770 124 E HN 0.235 nan 8.360 nan 0.000 0.462 125 N N 1.711 120.396 118.700 -0.025 0.000 2.844 125 N HA 0.194 4.934 4.740 0.000 0.000 0.268 125 N C -2.635 172.839 175.510 -0.060 0.000 1.574 125 N CA -1.106 51.924 53.050 -0.034 0.000 0.838 125 N CB 1.521 39.980 38.487 -0.046 0.000 1.177 125 N HN 0.007 nan 8.380 nan 0.000 0.495 126 P HA 0.224 nan 4.420 nan 0.000 0.271 126 P C -2.488 174.809 177.300 -0.005 0.000 1.226 126 P CA -0.749 62.357 63.100 0.011 0.000 0.765 126 P CB 0.140 31.963 31.700 0.205 0.000 0.835 127 P HA 0.198 nan 4.420 nan 0.000 0.278 127 P C 0.744 178.059 177.300 0.025 0.000 1.238 127 P CA -0.381 62.700 63.100 -0.032 0.000 0.794 127 P CB 0.661 32.318 31.700 -0.072 0.000 0.955 128 A N 2.895 125.726 122.820 0.018 0.000 1.933 128 A HA -0.133 4.187 4.320 0.000 0.000 0.218 128 A C 0.908 178.510 177.584 0.030 0.000 1.175 128 A CA 1.190 53.244 52.037 0.028 0.000 0.628 128 A CB -0.763 18.248 19.000 0.018 0.000 0.814 128 A HN 0.529 nan 8.150 nan 0.000 0.444 129 K N 1.008 121.421 120.400 0.021 0.000 2.294 129 K HA 0.320 4.640 4.320 0.000 0.000 0.288 129 K C -0.818 175.806 176.600 0.040 0.000 1.072 129 K CA -0.339 55.961 56.287 0.022 0.000 0.960 129 K CB 0.705 33.212 32.500 0.012 0.000 1.043 129 K HN 0.118 nan 8.250 nan 0.000 0.455 130 V N 4.135 124.076 119.914 0.045 0.000 2.458 130 V HA -0.096 4.024 4.120 0.000 0.000 0.287 130 V C 0.780 176.917 176.094 0.073 0.000 1.009 130 V CA 0.389 62.734 62.300 0.077 0.000 1.091 130 V CB 0.547 32.366 31.823 -0.007 0.000 0.960 130 V HN 0.697 nan 8.190 nan 0.000 0.476 131 Q N 4.475 124.380 119.800 0.175 0.000 2.844 131 Q HA 0.167 4.507 4.340 0.000 0.000 0.235 131 Q C 1.016 177.129 176.000 0.188 0.000 1.336 131 Q CA -0.221 55.682 55.803 0.166 0.000 1.026 131 Q CB 0.639 29.476 28.738 0.164 0.000 1.513 131 Q HN 0.753 nan 8.270 nan 0.000 0.577 132 V N 2.568 122.492 119.914 0.016 0.000 2.453 132 V HA -0.309 3.811 4.120 0.000 0.000 0.252 132 V C 1.699 177.804 176.094 0.017 0.000 1.068 132 V CA 2.525 64.763 62.300 -0.104 0.000 1.070 132 V CB -0.289 31.410 31.823 -0.207 0.000 0.664 132 V HN 0.859 nan 8.190 nan 0.000 0.461 133 D N -1.651 118.765 120.400 0.026 0.000 2.310 133 D HA -0.211 4.429 4.640 0.000 0.000 0.212 133 D C 1.772 178.006 176.300 -0.109 0.000 0.965 133 D CA 1.135 55.109 54.000 -0.042 0.000 0.879 133 D CB -0.131 40.611 40.800 -0.097 0.000 0.921 133 D HN 0.585 nan 8.370 nan 0.000 0.510 134 H N -0.515 118.634 119.070 0.132 0.000 2.549 134 H HA 0.259 4.815 4.556 0.000 0.000 0.279 134 H C 0.030 175.504 175.328 0.244 0.000 1.018 134 H CA -0.165 55.993 56.048 0.183 0.000 1.175 134 H CB 0.344 30.216 29.762 0.185 0.000 1.485 134 H HN 0.266 nan 8.280 nan 0.000 0.543 135 I N 1.795 122.492 120.570 0.212 0.000 2.395 135 I HA 0.053 4.223 4.170 0.000 0.000 0.289 135 I C 0.104 176.288 176.117 0.112 0.000 1.023 135 I CA -0.424 60.922 61.300 0.078 0.000 1.350 135 I CB 1.660 39.650 38.000 -0.017 0.000 1.409 135 I HN -0.268 nan 8.210 nan 0.000 0.507 136 V N 7.257 127.222 119.914 0.085 0.000 2.383 136 V HA 0.307 4.427 4.120 0.000 0.000 0.275 136 V C 0.353 176.486 176.094 0.065 0.000 1.036 136 V CA -0.656 61.684 62.300 0.068 0.000 0.889 136 V CB 1.328 33.185 31.823 0.057 0.000 0.985 136 V HN 0.677 nan 8.190 nan 0.000 0.459 137 R N 4.765 125.298 120.500 0.055 0.000 2.221 137 R HA 0.300 4.640 4.340 0.000 0.000 0.327 137 R C -0.209 176.100 176.300 0.016 0.000 1.033 137 R CA -0.196 55.934 56.100 0.049 0.000 0.887 137 R CB 0.419 30.706 30.300 -0.021 0.000 1.057 137 R HN 0.847 nan 8.270 nan 0.000 0.455 138 N N 6.246 124.969 118.700 0.038 0.000 2.511 138 N HA 0.191 4.931 4.740 0.000 0.000 0.249 138 N C -0.628 174.913 175.510 0.051 0.000 0.971 138 N CA -0.520 52.546 53.050 0.027 0.000 0.938 138 N CB 0.821 39.326 38.487 0.030 0.000 1.131 138 N HN 0.525 nan 8.380 nan 0.000 0.505 139 I N 3.285 123.870 120.570 0.026 0.000 2.533 139 I HA -0.007 4.163 4.170 0.000 0.000 0.284 139 I C 0.227 176.380 176.117 0.060 0.000 1.109 139 I CA -0.428 60.896 61.300 0.041 0.000 1.412 139 I CB 0.770 38.728 38.000 -0.069 0.000 1.396 139 I HN 0.391 nan 8.210 nan 0.000 0.543 140 L N 7.314 128.631 121.223 0.158 0.000 2.384 140 L HA 0.142 4.482 4.340 0.000 0.000 0.258 140 L C 1.453 178.474 176.870 0.252 0.000 1.266 140 L CA 0.510 55.460 54.840 0.185 0.000 1.162 140 L CB -0.032 42.161 42.059 0.224 0.000 1.375 140 L HN 0.732 nan 8.230 nan 0.000 0.420 141 A N 1.128 124.038 122.820 0.150 0.000 2.119 141 A HA -0.066 4.254 4.320 0.000 0.000 0.217 141 A C 1.861 179.598 177.584 0.255 0.000 1.153 141 A CA 0.904 53.052 52.037 0.186 0.000 0.692 141 A CB -0.189 18.820 19.000 0.015 0.000 0.799 141 A HN 0.663 nan 8.150 nan 0.000 0.458 142 E N -0.168 120.134 120.200 0.170 0.000 2.489 142 E HA 0.021 4.371 4.350 0.000 0.000 0.193 142 E C -0.197 176.474 176.600 0.119 0.000 1.057 142 E CA 0.287 56.764 56.400 0.127 0.000 0.866 142 E CB 0.116 29.867 29.700 0.084 0.000 0.916 142 E HN 0.450 nan 8.360 nan 0.000 0.500 143 K N 1.864 122.356 120.400 0.153 0.000 3.206 143 K HA 0.226 4.546 4.320 0.000 0.000 0.180 143 K C -2.604 174.011 176.600 0.024 0.000 1.088 143 K CA -1.200 55.143 56.287 0.094 0.000 0.872 143 K CB 1.256 33.826 32.500 0.116 0.000 0.976 143 K HN 0.031 nan 8.250 nan 0.000 0.564 144 P HA 0.095 nan 4.420 nan 0.000 0.272 144 P C -0.716 176.417 177.300 -0.278 0.000 1.223 144 P CA -0.349 62.516 63.100 -0.392 0.000 0.784 144 P CB 0.865 32.307 31.700 -0.430 0.000 0.923 145 R N 1.891 122.182 120.500 -0.348 0.000 2.275 145 R HA 0.419 4.759 4.340 0.000 0.000 0.326 145 R C -1.079 175.068 176.300 -0.255 0.000 0.973 145 R CA -0.584 55.367 56.100 -0.248 0.000 0.854 145 R CB 0.408 30.568 30.300 -0.234 0.000 1.156 145 R HN 0.218 nan 8.270 nan 0.000 0.487 146 V N 4.176 123.969 119.914 -0.202 0.000 2.407 146 V HA 0.379 4.500 4.120 0.000 0.000 0.278 146 V C -0.080 175.893 176.094 -0.202 0.000 1.037 146 V CA -0.359 61.829 62.300 -0.188 0.000 0.900 146 V CB 1.705 33.449 31.823 -0.132 0.000 0.983 146 V HN 0.782 nan 8.190 nan 0.000 0.459 147 T N 5.742 120.140 114.554 -0.261 0.000 2.824 147 T HA 0.584 4.934 4.350 0.000 0.000 0.282 147 T C -0.279 174.094 174.700 -0.544 0.000 0.993 147 T CA -0.693 61.156 62.100 -0.419 0.000 0.967 147 T CB 1.374 69.939 68.868 -0.506 0.000 0.960 147 T HN 0.574 nan 8.240 nan 0.000 0.441 148 R N 1.514 121.695 120.500 -0.533 0.000 2.532 148 R HA 0.671 5.012 4.340 0.000 0.000 0.295 148 R C -1.177 174.753 176.300 -0.616 0.000 0.968 148 R CA -0.633 55.227 56.100 -0.400 0.000 0.916 148 R CB 1.189 31.413 30.300 -0.126 0.000 1.124 148 R HN 0.462 nan 8.270 nan 0.000 0.463 149 F N 0.724 120.689 119.950 0.024 0.000 2.495 149 F HA 0.351 4.878 4.527 0.000 0.000 0.327 149 F C 0.328 176.150 175.800 0.037 0.000 1.103 149 F CA -1.163 56.841 58.000 0.008 0.000 0.949 149 F CB 1.306 40.285 39.000 -0.034 0.000 1.142 149 F HN 0.253 nan 8.300 nan 0.000 0.457 150 N N 4.452 123.261 118.700 0.183 0.000 2.442 150 N HA 0.360 5.101 4.740 0.000 0.000 0.265 150 N C -0.523 175.011 175.510 0.040 0.000 1.138 150 N CA 0.059 53.175 53.050 0.110 0.000 0.956 150 N CB 1.052 39.586 38.487 0.078 0.000 1.067 150 N HN 0.691 nan 8.380 nan 0.000 0.474 151 I N -1.921 118.607 120.570 -0.069 0.000 2.957 151 I HA 0.538 4.708 4.170 0.000 0.000 0.310 151 I C -0.203 175.732 176.117 -0.304 0.000 1.063 151 I CA -1.153 60.001 61.300 -0.243 0.000 1.033 151 I CB 1.416 39.156 38.000 -0.434 0.000 1.230 151 I HN -0.070 nan 8.210 nan 0.000 0.447 152 V N 3.016 122.780 119.914 -0.250 0.000 2.583 152 V HA 0.108 4.228 4.120 0.000 0.000 0.287 152 V C -0.206 175.705 176.094 -0.304 0.000 1.051 152 V CA 0.186 62.391 62.300 -0.157 0.000 1.010 152 V CB 0.865 32.656 31.823 -0.052 0.000 0.988 152 V HN 0.842 nan 8.190 nan 0.000 0.478 153 W N 1.296 122.556 121.300 -0.066 0.000 3.770 153 W HA 0.307 4.967 4.660 0.000 0.000 0.434 153 W C 0.599 177.161 176.519 0.072 0.000 2.680 153 W CA 0.001 57.254 57.345 -0.154 0.000 1.413 153 W CB -0.236 28.995 29.460 -0.382 0.000 2.116 153 W HN 0.368 nan 8.180 nan 0.000 0.469 154 D N 0.000 120.584 120.400 0.307 0.000 6.856 154 D HA 0.000 4.640 4.640 0.000 0.000 0.175 154 D CA 0.000 54.148 54.000 0.246 0.000 0.868 154 D CB 0.000 40.925 40.800 0.209 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683