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 1u35_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEACE AYLVGLFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 638 P HA 0.000 nan 4.420 nan 0.000 0.216 638 P C 0.000 177.307 177.300 0.011 0.000 1.155 638 P CA 0.000 63.111 63.100 0.018 0.000 0.800 638 P CB 0.000 31.705 31.700 0.008 0.000 0.726 639 H N 3.296 122.330 119.070 -0.059 0.000 2.771 639 H HA 0.511 5.067 4.556 0.000 0.000 0.364 639 H C -0.105 175.153 175.328 -0.116 0.000 1.133 639 H CA 0.491 56.473 56.048 -0.110 0.000 1.423 639 H CB 1.152 30.835 29.762 -0.132 0.000 1.425 639 H HN 0.585 nan 8.280 nan 0.000 0.606 640 R N 4.117 124.174 120.500 -0.738 0.000 2.868 640 R HA 0.073 4.413 4.340 0.000 0.000 0.262 640 R C -1.794 174.221 176.300 -0.474 0.000 1.163 640 R CA -0.576 55.310 56.100 -0.356 0.000 1.105 640 R CB 0.039 30.252 30.300 -0.144 0.000 1.270 640 R HN 0.439 nan 8.270 nan 0.000 0.437 641 Y N 2.500 122.744 120.300 -0.093 0.000 2.480 641 Y HA 0.234 4.784 4.550 0.000 0.000 0.338 641 Y C 1.142 177.013 175.900 -0.047 0.000 1.220 641 Y CA 0.162 58.236 58.100 -0.043 0.000 1.430 641 Y CB 0.640 39.125 38.460 0.042 0.000 1.311 641 Y HN 0.339 nan 8.280 nan 0.000 0.575 642 R N 3.731 124.291 120.500 0.100 0.000 2.582 642 R HA 0.187 4.527 4.340 0.000 0.000 0.271 642 R C -2.341 174.001 176.300 0.070 0.000 1.078 642 R CA -1.688 54.442 56.100 0.050 0.000 1.127 642 R CB -0.066 30.248 30.300 0.024 0.000 1.038 642 R HN 0.413 nan 8.270 nan 0.000 0.500 643 P HA -0.041 nan 4.420 nan 0.000 0.261 643 P C 0.278 177.594 177.300 0.027 0.000 1.203 643 P CA 0.744 63.863 63.100 0.032 0.000 0.767 643 P CB 0.821 32.531 31.700 0.018 0.000 0.785 644 G N 3.022 111.836 108.800 0.024 0.000 2.428 644 G HA2 -0.237 3.724 3.960 0.000 0.000 0.199 644 G HA3 -0.237 3.724 3.960 0.000 0.000 0.199 644 G C 1.140 176.047 174.900 0.013 0.000 1.005 644 G CA 0.293 45.401 45.100 0.013 0.000 0.671 644 G HN 0.417 nan 8.290 nan 0.000 0.485 645 T N 1.395 115.969 114.554 0.033 0.000 2.777 645 T HA -0.001 4.349 4.350 0.000 0.000 0.266 645 T C 2.523 177.190 174.700 -0.055 0.000 1.040 645 T CA 2.052 64.167 62.100 0.025 0.000 1.141 645 T CB -0.159 68.783 68.868 0.124 0.000 0.868 645 T HN 0.365 nan 8.240 nan 0.000 0.444 646 V N 1.717 121.590 119.914 -0.068 0.000 2.453 646 V HA -0.058 4.062 4.120 0.000 0.000 0.247 646 V C 2.889 178.944 176.094 -0.065 0.000 1.048 646 V CA 1.330 63.557 62.300 -0.121 0.000 1.049 646 V CB -1.344 30.423 31.823 -0.092 0.000 0.672 646 V HN 0.479 nan 8.190 nan 0.000 0.457 647 A N 0.518 123.320 122.820 -0.031 0.000 1.865 647 A HA -0.197 4.123 4.320 0.000 0.000 0.217 647 A C 2.230 179.804 177.584 -0.017 0.000 1.191 647 A CA 2.073 54.100 52.037 -0.016 0.000 0.623 647 A CB -0.716 18.275 19.000 -0.014 0.000 0.826 647 A HN 0.491 nan 8.150 nan 0.000 0.444 648 L N -1.131 120.078 121.223 -0.022 0.000 2.127 648 L HA -0.199 4.141 4.340 0.000 0.000 0.211 648 L C 2.863 179.711 176.870 -0.038 0.000 1.089 648 L CA 1.216 56.044 54.840 -0.021 0.000 0.757 648 L CB -0.433 41.616 42.059 -0.016 0.000 0.899 648 L HN 0.369 nan 8.230 nan 0.000 0.434 649 R N 0.109 120.572 120.500 -0.063 0.000 2.070 649 R HA -0.174 4.166 4.340 0.000 0.000 0.232 649 R C 2.200 178.447 176.300 -0.088 0.000 1.138 649 R CA 1.762 57.806 56.100 -0.093 0.000 0.936 649 R CB -0.298 29.917 30.300 -0.143 0.000 0.839 649 R HN 0.432 nan 8.270 nan 0.000 0.429 650 E N 0.388 120.555 120.200 -0.055 0.000 2.065 650 E HA -0.240 4.110 4.350 0.000 0.000 0.201 650 E C 2.080 178.711 176.600 0.050 0.000 1.016 650 E CA 1.782 58.183 56.400 0.001 0.000 0.818 650 E CB -0.261 29.516 29.700 0.129 0.000 0.749 650 E HN 0.328 nan 8.360 nan 0.000 0.453 651 I N 0.688 121.290 120.570 0.053 0.000 2.091 651 I HA -0.361 3.809 4.170 0.000 0.000 0.239 651 I C 2.573 178.702 176.117 0.020 0.000 1.061 651 I CA 1.496 62.830 61.300 0.056 0.000 1.317 651 I CB -0.452 37.560 38.000 0.020 0.000 1.031 651 I HN 0.084 nan 8.210 nan 0.000 0.401 652 R N 0.232 120.718 120.500 -0.022 0.000 2.096 652 R HA -0.224 4.116 4.340 0.000 0.000 0.240 652 R C 2.462 178.715 176.300 -0.078 0.000 1.139 652 R CA 1.715 57.790 56.100 -0.041 0.000 0.952 652 R CB -0.525 29.744 30.300 -0.050 0.000 0.854 652 R HN 0.383 nan 8.270 nan 0.000 0.436 653 R N 0.412 120.821 120.500 -0.152 0.000 2.088 653 R HA -0.204 4.136 4.340 0.000 0.000 0.232 653 R C 1.888 178.008 176.300 -0.300 0.000 1.136 653 R CA 1.959 57.885 56.100 -0.291 0.000 0.926 653 R CB -0.461 29.531 30.300 -0.513 0.000 0.837 653 R HN 0.296 nan 8.270 nan 0.000 0.429 654 Y N 0.406 120.688 120.300 -0.030 0.000 2.509 654 Y HA -0.082 4.469 4.550 0.000 0.000 0.293 654 Y C 2.397 178.285 175.900 -0.020 0.000 1.133 654 Y CA 0.885 58.970 58.100 -0.026 0.000 1.283 654 Y CB 0.170 38.612 38.460 -0.030 0.000 1.001 654 Y HN 0.296 nan 8.280 nan 0.000 0.555 655 Q N -0.035 119.818 119.800 0.089 0.000 2.389 655 Q HA -0.118 4.223 4.340 0.000 0.000 0.204 655 Q C 2.001 178.016 176.000 0.024 0.000 0.944 655 Q CA 0.629 56.464 55.803 0.054 0.000 0.908 655 Q CB 0.138 28.897 28.738 0.035 0.000 1.002 655 Q HN 0.392 nan 8.270 nan 0.000 0.493 656 K N 0.671 121.070 120.400 -0.001 0.000 2.262 656 K HA -0.005 4.315 4.320 0.000 0.000 0.200 656 K C 0.810 177.406 176.600 -0.007 0.000 1.049 656 K CA 0.518 56.796 56.287 -0.014 0.000 0.979 656 K CB 0.394 32.870 32.500 -0.039 0.000 0.773 656 K HN 0.100 nan 8.250 nan 0.000 0.474 657 S N -0.899 114.804 115.700 0.004 0.000 2.694 657 S HA 0.188 4.658 4.470 0.000 0.000 0.278 657 S C 0.723 175.346 174.600 0.039 0.000 1.152 657 S CA -0.047 58.163 58.200 0.018 0.000 1.010 657 S CB 1.414 64.626 63.200 0.021 0.000 1.104 657 S HN 0.239 nan 8.310 nan 0.000 0.547 658 T N -3.390 111.185 114.554 0.036 0.000 3.186 658 T HA 0.184 4.534 4.350 0.000 0.000 0.292 658 T C 0.246 174.960 174.700 0.023 0.000 0.915 658 T CA -0.233 61.884 62.100 0.029 0.000 0.902 658 T CB -0.361 68.515 68.868 0.014 0.000 1.192 658 T HN 0.788 nan 8.240 nan 0.000 0.563 659 E N 2.583 122.802 120.200 0.032 0.000 2.418 659 E HA 0.180 4.530 4.350 0.000 0.000 0.261 659 E C -0.266 176.338 176.600 0.006 0.000 1.070 659 E CA -0.400 56.011 56.400 0.019 0.000 0.931 659 E CB 0.808 30.528 29.700 0.032 0.000 0.954 659 E HN 0.480 nan 8.360 nan 0.000 0.439 660 L N 1.895 123.104 121.223 -0.023 0.000 2.461 660 L HA -0.024 4.316 4.340 0.000 0.000 0.272 660 L C 1.354 178.195 176.870 -0.048 0.000 1.197 660 L CA -0.090 54.715 54.840 -0.057 0.000 0.836 660 L CB 0.157 42.157 42.059 -0.099 0.000 1.105 660 L HN 0.528 nan 8.230 nan 0.000 0.477 661 L N 3.275 124.454 121.223 -0.072 0.000 2.616 661 L HA 0.311 4.651 4.340 0.000 0.000 0.229 661 L C 0.297 177.123 176.870 -0.073 0.000 1.110 661 L CA 0.050 54.838 54.840 -0.087 0.000 0.884 661 L CB 0.141 42.114 42.059 -0.144 0.000 1.115 661 L HN 0.466 nan 8.230 nan 0.000 0.481 662 I N 0.513 121.039 120.570 -0.073 0.000 2.437 662 I HA 0.249 4.419 4.170 0.000 0.000 0.298 662 I C 0.238 176.342 176.117 -0.021 0.000 0.984 662 I CA -0.813 60.466 61.300 -0.035 0.000 1.214 662 I CB 1.250 39.227 38.000 -0.038 0.000 1.365 662 I HN 0.032 nan 8.210 nan 0.000 0.469 663 R N 5.147 125.662 120.500 0.024 0.000 2.570 663 R HA 0.059 4.399 4.340 0.000 0.000 0.277 663 R C 0.676 177.014 176.300 0.063 0.000 1.039 663 R CA -0.032 56.088 56.100 0.033 0.000 1.065 663 R CB 0.320 30.644 30.300 0.041 0.000 0.964 663 R HN 0.628 nan 8.270 nan 0.000 0.428 664 K N 1.834 122.259 120.400 0.042 0.000 2.001 664 K HA -0.111 4.209 4.320 0.000 0.000 0.208 664 K C 2.103 178.769 176.600 0.110 0.000 1.048 664 K CA 1.025 57.350 56.287 0.064 0.000 0.932 664 K CB -0.106 32.411 32.500 0.027 0.000 0.715 664 K HN 0.403 nan 8.250 nan 0.000 0.437 665 L N 1.215 122.477 121.223 0.066 0.000 1.994 665 L HA -0.129 4.211 4.340 0.000 0.000 0.208 665 L C -0.890 176.009 176.870 0.049 0.000 1.071 665 L CA 1.549 56.418 54.840 0.049 0.000 0.745 665 L CB -0.804 41.272 42.059 0.028 0.000 0.892 665 L HN 0.082 nan 8.230 nan 0.000 0.431 666 P HA -0.234 nan 4.420 nan 0.000 0.217 666 P C 1.271 178.597 177.300 0.043 0.000 1.148 666 P CA 1.540 64.666 63.100 0.043 0.000 0.828 666 P CB -0.091 31.643 31.700 0.056 0.000 0.783 667 F N -0.052 119.877 119.950 -0.036 0.000 2.234 667 F HA -0.076 4.451 4.527 0.000 0.000 0.296 667 F C 2.427 178.178 175.800 -0.081 0.000 1.089 667 F CA 1.254 59.225 58.000 -0.048 0.000 1.343 667 F CB -0.490 38.485 39.000 -0.041 0.000 1.040 667 F HN -0.163 nan 8.300 nan 0.000 0.498 668 Q N 0.256 120.059 119.800 0.004 0.000 2.084 668 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 668 Q C 2.358 178.231 176.000 -0.212 0.000 0.978 668 Q CA 1.589 57.323 55.803 -0.115 0.000 0.844 668 Q CB -0.079 28.640 28.738 -0.032 0.000 0.898 668 Q HN 0.380 nan 8.270 nan 0.000 0.426 669 R N 0.034 120.451 120.500 -0.137 0.000 2.091 669 R HA -0.179 4.161 4.340 0.000 0.000 0.238 669 R C 2.405 178.598 176.300 -0.178 0.000 1.136 669 R CA 1.250 57.276 56.100 -0.123 0.000 0.959 669 R CB -0.582 29.675 30.300 -0.072 0.000 0.856 669 R HN 0.265 nan 8.270 nan 0.000 0.437 670 L N 1.027 122.103 121.223 -0.245 0.000 2.042 670 L HA -0.150 4.190 4.340 0.000 0.000 0.210 670 L C 2.162 178.824 176.870 -0.345 0.000 1.076 670 L CA 1.565 56.232 54.840 -0.288 0.000 0.749 670 L CB -0.322 41.505 42.059 -0.387 0.000 0.893 670 L HN -0.100 nan 8.230 nan 0.000 0.432 671 V N -0.169 119.442 119.914 -0.505 0.000 2.358 671 V HA -0.250 3.870 4.120 0.000 0.000 0.246 671 V C 2.670 178.524 176.094 -0.399 0.000 1.047 671 V CA 2.052 64.048 62.300 -0.508 0.000 1.035 671 V CB -0.728 30.703 31.823 -0.652 0.000 0.658 671 V HN 0.455 nan 8.190 nan 0.000 0.452 672 R N -0.267 120.022 120.500 -0.350 0.000 2.090 672 R HA -0.104 4.236 4.340 0.000 0.000 0.228 672 R C 2.384 178.663 176.300 -0.035 0.000 1.110 672 R CA 1.165 57.164 56.100 -0.169 0.000 0.973 672 R CB -0.303 29.924 30.300 -0.121 0.000 0.869 672 R HN 0.580 nan 8.270 nan 0.000 0.440 673 E N 1.388 121.549 120.200 -0.064 0.000 2.058 673 E HA -0.210 4.140 4.350 0.000 0.000 0.194 673 E C 1.956 178.577 176.600 0.036 0.000 0.997 673 E CA 1.300 57.690 56.400 -0.017 0.000 0.801 673 E CB 0.006 29.682 29.700 -0.041 0.000 0.746 673 E HN 0.290 nan 8.360 nan 0.000 0.450 674 I N 0.716 121.302 120.570 0.026 0.000 2.202 674 I HA -0.244 3.926 4.170 0.000 0.000 0.242 674 I C 2.654 178.937 176.117 0.277 0.000 1.091 674 I CA 0.980 62.361 61.300 0.135 0.000 1.368 674 I CB -0.394 37.640 38.000 0.056 0.000 1.058 674 I HN 0.143 nan 8.210 nan 0.000 0.410 675 A N 0.109 123.029 122.820 0.167 0.000 1.902 675 A HA -0.294 4.026 4.320 0.000 0.000 0.217 675 A C 2.302 180.049 177.584 0.272 0.000 1.181 675 A CA 1.845 54.019 52.037 0.228 0.000 0.623 675 A CB -0.784 18.453 19.000 0.395 0.000 0.818 675 A HN 0.495 nan 8.150 nan 0.000 0.443 676 Q N -0.434 119.485 119.800 0.197 0.000 2.112 676 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 676 Q C 0.621 176.702 176.000 0.135 0.000 0.987 676 Q CA 1.881 57.769 55.803 0.142 0.000 0.858 676 Q CB -0.205 28.587 28.738 0.090 0.000 0.905 676 Q HN 0.558 nan 8.270 nan 0.000 0.420 677 D N -0.967 119.524 120.400 0.151 0.000 2.371 677 D HA -0.042 4.598 4.640 0.000 0.000 0.234 677 D C 0.270 176.555 176.300 -0.026 0.000 1.049 677 D CA 0.576 54.607 54.000 0.052 0.000 0.907 677 D CB 0.109 40.917 40.800 0.013 0.000 0.891 677 D HN 0.274 nan 8.370 nan 0.000 0.531 678 F N -0.267 119.691 119.950 0.013 0.000 2.549 678 F HA 0.270 4.797 4.527 0.000 0.000 0.275 678 F C 1.031 176.834 175.800 0.004 0.000 0.990 678 F CA 0.052 58.057 58.000 0.008 0.000 1.274 678 F CB 0.771 39.780 39.000 0.014 0.000 1.064 678 F HN -0.382 nan 8.300 nan 0.000 0.715 679 K N 1.070 121.601 120.400 0.218 0.000 2.581 679 K HA 0.275 4.595 4.320 0.000 0.000 0.249 679 K C -0.737 175.912 176.600 0.082 0.000 0.966 679 K CA -0.156 56.197 56.287 0.110 0.000 0.811 679 K CB 1.680 34.230 32.500 0.083 0.000 1.223 679 K HN 0.180 nan 8.250 nan 0.000 0.438 680 T N -0.122 114.463 114.554 0.053 0.000 2.813 680 T HA 0.190 4.540 4.350 0.000 0.000 0.297 680 T C -0.139 174.580 174.700 0.032 0.000 1.036 680 T CA -0.211 61.915 62.100 0.044 0.000 1.044 680 T CB 0.319 69.205 68.868 0.029 0.000 0.993 680 T HN 0.622 nan 8.240 nan 0.000 0.535 681 D N 0.101 120.521 120.400 0.034 0.000 2.737 681 D HA -0.124 4.516 4.640 0.000 0.000 0.238 681 D C -0.498 175.806 176.300 0.006 0.000 1.157 681 D CA 0.515 54.529 54.000 0.023 0.000 0.694 681 D CB -1.517 39.290 40.800 0.011 0.000 1.021 681 D HN 0.571 nan 8.370 nan 0.000 0.420 682 L N -0.388 120.844 121.223 0.015 0.000 2.332 682 L HA 0.589 4.929 4.340 0.000 0.000 0.269 682 L C 1.048 177.894 176.870 -0.040 0.000 1.016 682 L CA -0.858 53.944 54.840 -0.063 0.000 0.809 682 L CB 1.508 43.488 42.059 -0.131 0.000 1.280 682 L HN -0.139 nan 8.230 nan 0.000 0.447 683 R N 0.521 120.929 120.500 -0.154 0.000 2.807 683 R HA 0.606 4.946 4.340 0.000 0.000 0.276 683 R C -1.752 174.421 176.300 -0.211 0.000 0.979 683 R CA -0.676 55.393 56.100 -0.053 0.000 0.928 683 R CB 2.288 32.570 30.300 -0.030 0.000 1.191 683 R HN 0.270 nan 8.270 nan 0.000 0.471 684 F N 1.103 121.053 119.950 -0.000 0.000 2.518 684 F HA 0.289 4.816 4.527 0.000 0.000 0.323 684 F C 0.377 176.181 175.800 0.006 0.000 1.129 684 F CA -0.723 57.278 58.000 0.001 0.000 0.920 684 F CB 2.045 41.047 39.000 0.003 0.000 1.160 684 F HN 0.191 nan 8.300 nan 0.000 0.440 685 Q N 1.517 121.408 119.800 0.153 0.000 2.395 685 Q HA 0.099 4.440 4.340 0.000 0.000 0.271 685 Q C 1.208 177.285 176.000 0.129 0.000 1.026 685 Q CA 0.344 56.209 55.803 0.104 0.000 0.900 685 Q CB 1.019 29.795 28.738 0.063 0.000 1.266 685 Q HN 0.900 nan 8.270 nan 0.000 0.430 686 S N 1.024 116.777 115.700 0.088 0.000 2.359 686 S HA -0.263 4.207 4.470 0.000 0.000 0.223 686 S C 2.024 176.668 174.600 0.074 0.000 1.039 686 S CA 1.691 59.936 58.200 0.075 0.000 1.042 686 S CB -0.690 62.540 63.200 0.050 0.000 0.915 686 S HN 0.782 nan 8.310 nan 0.000 0.439 687 S N 3.380 119.117 115.700 0.061 0.000 2.387 687 S HA -0.108 4.362 4.470 0.000 0.000 0.230 687 S C 2.073 176.716 174.600 0.071 0.000 1.035 687 S CA 1.156 59.387 58.200 0.052 0.000 1.014 687 S CB -1.140 62.084 63.200 0.039 0.000 0.836 687 S HN 0.832 nan 8.310 nan 0.000 0.466 688 A N 1.780 124.663 122.820 0.105 0.000 1.865 688 A HA 0.014 4.334 4.320 0.000 0.000 0.217 688 A C 2.494 180.172 177.584 0.157 0.000 1.191 688 A CA 1.881 54.006 52.037 0.147 0.000 0.623 688 A CB -1.326 17.811 19.000 0.228 0.000 0.826 688 A HN 0.498 nan 8.150 nan 0.000 0.444 689 V N -0.059 119.946 119.914 0.151 0.000 2.287 689 V HA -0.322 3.799 4.120 0.000 0.000 0.248 689 V C 2.682 178.848 176.094 0.119 0.000 1.053 689 V CA 2.160 64.525 62.300 0.109 0.000 1.027 689 V CB -0.755 31.101 31.823 0.055 0.000 0.646 689 V HN 0.502 nan 8.190 nan 0.000 0.447 690 M N -0.077 119.563 119.600 0.066 0.000 2.159 690 M HA -0.078 4.402 4.480 0.000 0.000 0.263 690 M C 2.371 178.674 176.300 0.006 0.000 1.063 690 M CA 1.994 57.301 55.300 0.013 0.000 1.110 690 M CB -1.716 30.889 32.600 0.007 0.000 1.374 690 M HN 0.399 nan 8.290 nan 0.000 0.411 691 A N 0.159 123.001 122.820 0.038 0.000 1.902 691 A HA -0.127 4.193 4.320 0.000 0.000 0.217 691 A C 2.357 179.965 177.584 0.041 0.000 1.181 691 A CA 1.343 53.400 52.037 0.033 0.000 0.623 691 A CB -0.918 18.108 19.000 0.045 0.000 0.818 691 A HN 0.467 nan 8.150 nan 0.000 0.443 692 L N -1.095 120.180 121.223 0.088 0.000 2.046 692 L HA -0.225 4.115 4.340 0.000 0.000 0.208 692 L C 2.897 179.840 176.870 0.123 0.000 1.077 692 L CA 1.786 56.709 54.840 0.140 0.000 0.747 692 L CB -0.417 41.773 42.059 0.218 0.000 0.896 692 L HN 0.565 nan 8.230 nan 0.000 0.432 693 Q N -0.401 119.376 119.800 -0.040 0.000 2.172 693 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 693 Q C 2.082 177.927 176.000 -0.259 0.000 0.964 693 Q CA 0.919 56.417 55.803 -0.508 0.000 0.855 693 Q CB 0.258 28.486 28.738 -0.851 0.000 0.918 693 Q HN 0.385 nan 8.270 nan 0.000 0.444 694 E N 0.411 120.537 120.200 -0.123 0.000 2.017 694 E HA -0.190 4.160 4.350 0.000 0.000 0.193 694 E C 1.894 178.477 176.600 -0.029 0.000 0.997 694 E CA 1.217 57.576 56.400 -0.069 0.000 0.804 694 E CB -0.346 29.334 29.700 -0.033 0.000 0.757 694 E HN 0.436 nan 8.360 nan 0.000 0.448 695 A N 0.939 123.759 122.820 -0.001 0.000 1.892 695 A HA -0.244 4.076 4.320 0.000 0.000 0.218 695 A C 2.712 180.334 177.584 0.063 0.000 1.188 695 A CA 1.846 53.900 52.037 0.029 0.000 0.631 695 A CB -1.095 17.920 19.000 0.024 0.000 0.822 695 A HN 0.378 nan 8.150 nan 0.000 0.447 696 C N -0.926 118.412 119.300 0.064 0.000 2.436 696 C HA -0.094 4.366 4.460 0.000 0.000 0.277 696 C C 2.699 177.762 174.990 0.122 0.000 1.241 696 C CA 1.215 60.308 59.018 0.125 0.000 1.721 696 C CB -1.353 26.501 27.740 0.190 0.000 2.043 696 C HN 0.686 nan 8.230 nan 0.000 0.472 697 E N 0.698 120.907 120.200 0.015 0.000 2.110 697 E HA -0.146 4.204 4.350 0.000 0.000 0.193 697 E C 2.336 178.955 176.600 0.032 0.000 0.988 697 E CA 1.225 57.629 56.400 0.007 0.000 0.804 697 E CB -0.233 29.430 29.700 -0.061 0.000 0.745 697 E HN 0.668 nan 8.360 nan 0.000 0.458 698 A N 1.068 123.912 122.820 0.039 0.000 1.858 698 A HA -0.235 4.085 4.320 0.000 0.000 0.216 698 A C 2.055 179.672 177.584 0.056 0.000 1.190 698 A CA 1.558 53.620 52.037 0.042 0.000 0.617 698 A CB -0.938 18.089 19.000 0.045 0.000 0.827 698 A HN 0.416 nan 8.150 nan 0.000 0.443 699 Y N 0.750 121.034 120.300 -0.027 0.000 2.040 699 Y HA -0.256 4.294 4.550 0.000 0.000 0.275 699 Y C 1.938 177.791 175.900 -0.079 0.000 1.171 699 Y CA 2.215 60.290 58.100 -0.042 0.000 1.123 699 Y CB -0.555 37.883 38.460 -0.037 0.000 0.963 699 Y HN 0.206 nan 8.280 nan 0.000 0.493 700 L N -0.946 120.128 121.223 -0.247 0.000 2.201 700 L HA -0.174 4.166 4.340 0.000 0.000 0.212 700 L C 2.285 178.980 176.870 -0.291 0.000 1.105 700 L CA 0.751 55.318 54.840 -0.454 0.000 0.775 700 L CB -0.562 41.376 42.059 -0.203 0.000 0.913 700 L HN 0.158 nan 8.230 nan 0.000 0.440 701 V N -0.015 119.859 119.914 -0.066 0.000 2.667 701 V HA -0.128 3.992 4.120 0.000 0.000 0.252 701 V C 2.479 178.570 176.094 -0.005 0.000 1.065 701 V CA 1.793 64.127 62.300 0.057 0.000 1.083 701 V CB -0.790 31.063 31.823 0.050 0.000 0.692 701 V HN 0.552 nan 8.190 nan 0.000 0.468 702 G N -0.374 108.358 108.800 -0.112 0.000 2.396 702 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 702 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 702 G C 1.510 176.303 174.900 -0.178 0.000 1.166 702 G CA 0.653 45.686 45.100 -0.112 0.000 0.793 702 G HN 0.423 nan 8.290 nan 0.000 0.533 703 L N -0.101 120.890 121.223 -0.385 0.000 2.131 703 L HA 0.180 4.520 4.340 0.000 0.000 0.210 703 L C 2.426 179.126 176.870 -0.282 0.000 1.092 703 L CA 1.415 55.993 54.840 -0.437 0.000 0.759 703 L CB -0.521 41.086 42.059 -0.752 0.000 0.903 703 L HN 0.278 nan 8.230 nan 0.000 0.435 704 F N -0.406 119.460 119.950 -0.139 0.000 2.259 704 F HA -0.140 4.387 4.527 0.000 0.000 0.298 704 F C 2.357 178.120 175.800 -0.061 0.000 1.088 704 F CA 0.819 58.768 58.000 -0.086 0.000 1.358 704 F CB -0.001 38.953 39.000 -0.077 0.000 1.040 704 F HN 0.146 nan 8.300 nan 0.000 0.505 705 E N 0.278 120.544 120.200 0.110 0.000 2.051 705 E HA -0.204 4.146 4.350 0.000 0.000 0.192 705 E C 1.618 178.238 176.600 0.033 0.000 0.991 705 E CA 1.423 57.858 56.400 0.058 0.000 0.799 705 E CB -0.085 29.631 29.700 0.026 0.000 0.748 705 E HN 0.332 nan 8.360 nan 0.000 0.449 706 D N -0.138 120.264 120.400 0.003 0.000 2.149 706 D HA -0.083 4.558 4.640 0.000 0.000 0.201 706 D C 1.917 178.222 176.300 0.008 0.000 0.972 706 D CA 1.050 55.045 54.000 -0.010 0.000 0.835 706 D CB -0.385 40.391 40.800 -0.039 0.000 0.966 706 D HN 0.075 nan 8.370 nan 0.000 0.476 707 T N 0.961 115.531 114.554 0.027 0.000 2.759 707 T HA -0.159 4.191 4.350 0.000 0.000 0.269 707 T C 1.717 176.460 174.700 0.071 0.000 1.042 707 T CA 1.122 63.257 62.100 0.059 0.000 1.140 707 T CB -0.166 68.780 68.868 0.129 0.000 0.864 707 T HN 0.042 nan 8.240 nan 0.000 0.455 708 N N 0.826 119.571 118.700 0.075 0.000 2.270 708 N HA 0.069 4.809 4.740 0.000 0.000 0.181 708 N C 1.713 177.251 175.510 0.047 0.000 1.016 708 N CA 0.698 53.782 53.050 0.056 0.000 0.870 708 N CB -0.384 38.132 38.487 0.049 0.000 0.979 708 N HN 0.357 nan 8.380 nan 0.000 0.431 709 L N -0.509 120.737 121.223 0.039 0.000 2.046 709 L HA -0.193 4.148 4.340 0.000 0.000 0.208 709 L C 2.342 179.249 176.870 0.060 0.000 1.077 709 L CA 0.874 55.736 54.840 0.038 0.000 0.747 709 L CB -0.632 41.434 42.059 0.011 0.000 0.896 709 L HN 0.259 nan 8.230 nan 0.000 0.432 710 C N -0.129 119.199 119.300 0.046 0.000 2.429 710 C HA -0.136 4.324 4.460 0.000 0.000 0.277 710 C C 3.167 178.220 174.990 0.104 0.000 1.262 710 C CA 0.709 59.767 59.018 0.066 0.000 1.733 710 C CB -1.010 26.751 27.740 0.035 0.000 2.010 710 C HN 0.618 nan 8.230 nan 0.000 0.483 711 A N 0.656 123.520 122.820 0.074 0.000 1.858 711 A HA -0.120 4.200 4.320 0.000 0.000 0.216 711 A C 2.004 179.625 177.584 0.062 0.000 1.190 711 A CA 1.659 53.733 52.037 0.061 0.000 0.617 711 A CB -0.648 18.378 19.000 0.045 0.000 0.827 711 A HN 0.583 nan 8.150 nan 0.000 0.443 712 I N -1.100 119.508 120.570 0.064 0.000 2.335 712 I HA -0.276 3.894 4.170 0.000 0.000 0.251 712 I C 2.450 178.611 176.117 0.075 0.000 1.129 712 I CA 1.829 63.162 61.300 0.056 0.000 1.402 712 I CB -0.479 37.553 38.000 0.053 0.000 1.069 712 I HN 0.571 nan 8.210 nan 0.000 0.424 713 H N 1.251 120.326 119.070 0.008 0.000 2.457 713 H HA 0.006 4.563 4.556 0.000 0.000 0.294 713 H C 1.872 177.204 175.328 0.007 0.000 1.064 713 H CA 1.353 57.405 56.048 0.007 0.000 1.330 713 H CB 0.169 29.935 29.762 0.007 0.000 1.395 713 H HN 0.283 nan 8.280 nan 0.000 0.541 714 A N 0.123 122.949 122.820 0.010 0.000 2.370 714 A HA 0.191 4.512 4.320 0.000 0.000 0.238 714 A C 0.525 178.082 177.584 -0.046 0.000 1.289 714 A CA 0.140 52.152 52.037 -0.042 0.000 0.885 714 A CB -0.334 18.683 19.000 0.027 0.000 0.961 714 A HN 0.510 nan 8.150 nan 0.000 0.499 715 K N -0.967 119.403 120.400 -0.049 0.000 3.117 715 K HA -0.171 4.149 4.320 0.000 0.000 0.269 715 K C -0.153 176.440 176.600 -0.012 0.000 1.098 715 K CA 0.901 57.168 56.287 -0.033 0.000 0.785 715 K CB -1.186 31.287 32.500 -0.045 0.000 1.242 715 K HN 0.658 nan 8.250 nan 0.000 0.491 716 R N -0.500 120.001 120.500 0.002 0.000 2.888 716 R HA 0.425 4.765 4.340 0.000 0.000 0.266 716 R C 1.046 177.352 176.300 0.011 0.000 1.020 716 R CA -0.217 55.886 56.100 0.007 0.000 0.963 716 R CB 1.645 31.952 30.300 0.012 0.000 1.197 716 R HN 0.046 nan 8.270 nan 0.000 0.481 717 V N -3.125 116.793 119.914 0.007 0.000 3.556 717 V HA 0.250 4.370 4.120 0.000 0.000 0.287 717 V C 0.224 176.319 176.094 0.002 0.000 1.422 717 V CA 0.069 62.372 62.300 0.006 0.000 1.038 717 V CB 1.185 33.009 31.823 0.002 0.000 0.850 717 V HN 0.541 nan 8.190 nan 0.000 0.437 718 T N 5.039 119.595 114.554 0.004 0.000 2.743 718 T HA 0.645 4.995 4.350 0.000 0.000 0.292 718 T C 0.112 174.819 174.700 0.010 0.000 0.972 718 T CA -0.123 61.978 62.100 0.001 0.000 0.967 718 T CB 1.129 69.998 68.868 0.002 0.000 0.926 718 T HN 0.536 nan 8.240 nan 0.000 0.459 719 I N 1.477 122.053 120.570 0.010 0.000 2.696 719 I HA 0.553 4.724 4.170 0.000 0.000 0.284 719 I C -0.171 175.968 176.117 0.037 0.000 1.129 719 I CA -0.414 60.906 61.300 0.033 0.000 1.410 719 I CB 0.397 38.428 38.000 0.052 0.000 1.399 719 I HN 0.470 nan 8.210 nan 0.000 0.579 720 M N 4.503 124.130 119.600 0.046 0.000 2.658 720 M HA 0.402 4.882 4.480 0.000 0.000 0.295 720 M C -2.039 174.291 176.300 0.050 0.000 1.248 720 M CA -1.439 53.886 55.300 0.042 0.000 0.843 720 M CB 2.048 34.667 32.600 0.032 0.000 1.749 720 M HN 0.237 nan 8.290 nan 0.000 0.464 721 P HA -0.238 nan 4.420 nan 0.000 0.216 721 P C 0.766 178.086 177.300 0.034 0.000 1.157 721 P CA 1.673 64.798 63.100 0.042 0.000 0.880 721 P CB -0.108 31.613 31.700 0.035 0.000 0.791 722 K N -1.072 119.346 120.400 0.031 0.000 2.360 722 K HA -0.150 4.170 4.320 0.000 0.000 0.201 722 K C 1.276 177.894 176.600 0.030 0.000 1.046 722 K CA 1.546 57.850 56.287 0.027 0.000 0.945 722 K CB -0.595 31.921 32.500 0.027 0.000 0.750 722 K HN 0.096 nan 8.250 nan 0.000 0.464 723 D N 1.624 122.047 120.400 0.037 0.000 2.091 723 D HA -0.041 4.599 4.640 0.000 0.000 0.199 723 D C 2.096 178.412 176.300 0.028 0.000 0.980 723 D CA 1.099 55.123 54.000 0.040 0.000 0.831 723 D CB -0.131 40.701 40.800 0.053 0.000 0.987 723 D HN 0.226 nan 8.370 nan 0.000 0.460 724 I N 1.107 121.696 120.570 0.032 0.000 2.194 724 I HA -0.319 3.851 4.170 0.000 0.000 0.246 724 I C 2.439 178.552 176.117 -0.006 0.000 1.093 724 I CA 1.260 62.561 61.300 0.003 0.000 1.355 724 I CB -0.237 37.766 38.000 0.003 0.000 1.046 724 I HN 0.021 nan 8.210 nan 0.000 0.413 725 Q N 0.003 119.808 119.800 0.008 0.000 2.124 725 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 725 Q C 2.213 178.216 176.000 0.004 0.000 0.977 725 Q CA 1.392 57.199 55.803 0.007 0.000 0.850 725 Q CB -0.169 28.577 28.738 0.013 0.000 0.901 725 Q HN 0.408 nan 8.270 nan 0.000 0.429 726 L N 0.352 121.578 121.223 0.005 0.000 2.027 726 L HA -0.051 4.289 4.340 0.000 0.000 0.206 726 L C 2.101 178.964 176.870 -0.011 0.000 1.074 726 L CA 2.056 56.896 54.840 0.000 0.000 0.745 726 L CB -0.895 41.167 42.059 0.005 0.000 0.898 726 L HN 0.103 nan 8.230 nan 0.000 0.433 727 A N -0.029 122.782 122.820 -0.015 0.000 1.865 727 A HA -0.221 4.099 4.320 0.000 0.000 0.217 727 A C 2.407 179.976 177.584 -0.025 0.000 1.191 727 A CA 1.897 53.917 52.037 -0.028 0.000 0.623 727 A CB -0.635 18.342 19.000 -0.038 0.000 0.826 727 A HN 0.503 nan 8.150 nan 0.000 0.444 728 R N -0.923 119.565 120.500 -0.021 0.000 2.083 728 R HA -0.173 4.167 4.340 0.000 0.000 0.237 728 R C 2.499 178.801 176.300 0.004 0.000 1.137 728 R CA 1.678 57.775 56.100 -0.004 0.000 0.951 728 R CB -0.510 29.793 30.300 0.004 0.000 0.851 728 R HN 0.654 nan 8.270 nan 0.000 0.434 729 R N 1.033 121.534 120.500 0.001 0.000 2.083 729 R HA -0.120 4.220 4.340 0.000 0.000 0.237 729 R C 2.281 178.580 176.300 -0.001 0.000 1.137 729 R CA 1.592 57.693 56.100 0.002 0.000 0.951 729 R CB -0.308 29.993 30.300 0.002 0.000 0.851 729 R HN 0.175 nan 8.270 nan 0.000 0.434 730 I N 0.300 120.865 120.570 -0.008 0.000 2.493 730 I HA -0.201 3.969 4.170 0.000 0.000 0.254 730 I C 2.195 178.307 176.117 -0.007 0.000 1.160 730 I CA 1.063 62.355 61.300 -0.012 0.000 1.445 730 I CB -0.167 37.819 38.000 -0.024 0.000 1.086 730 I HN 0.190 nan 8.210 nan 0.000 0.433 731 R N 0.625 121.123 120.500 -0.003 0.000 2.280 731 R HA 0.024 4.364 4.340 0.000 0.000 0.207 731 R C 1.599 177.907 176.300 0.013 0.000 1.043 731 R CA 0.808 56.912 56.100 0.006 0.000 1.006 731 R CB -0.020 30.287 30.300 0.012 0.000 0.885 731 R HN 0.526 nan 8.270 nan 0.000 0.467 732 G N 0.616 109.423 108.800 0.011 0.000 2.194 732 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 732 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 732 G C 0.673 175.583 174.900 0.017 0.000 0.987 732 G CA 0.356 45.464 45.100 0.012 0.000 0.635 732 G HN 0.404 nan 8.290 nan 0.000 0.520 733 E N 0.357 120.572 120.200 0.026 0.000 2.072 733 E HA -0.082 4.268 4.350 0.000 0.000 0.191 733 E C 1.721 178.335 176.600 0.023 0.000 0.985 733 E CA 0.551 56.971 56.400 0.032 0.000 0.801 733 E CB -0.160 29.576 29.700 0.060 0.000 0.750 733 E HN 0.599 nan 8.360 nan 0.000 0.452 734 R N 1.782 122.293 120.500 0.020 0.000 4.626 734 R HA -0.058 4.282 4.340 0.000 0.000 0.202 734 R C -0.794 175.513 176.300 0.013 0.000 0.462 734 R CA 0.341 56.450 56.100 0.015 0.000 0.938 734 R CB -0.708 29.599 30.300 0.011 0.000 0.917 734 R HN -0.007 nan 8.270 nan 0.000 0.293 735 A N 0.000 122.828 122.820 0.014 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.044 52.037 0.011 0.000 0.836 735 A CB 0.000 19.006 19.000 0.009 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486